Gaussian 09 GINC-KIMIK2027 CBGUSER 000030448 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:14,10,13,11,8,9,6,7,12,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3CCC3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s6;s4s6;s1s7;s6;s7;s5s11;s10s12;s4;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8805.inp" -scrdir="/scratch/" chk=000030448.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000030448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 4 9 5 5 8 14 12 7 8 10 9 11 15 16 17 18 13 19 12 20 13 21 22 23 24 1.4627 1.4337 1.2548 1.2547 1.4705 1.4577 1.42 1.4087 1.5126 1.3983 1.5082 1.3978 1.0965 1.0978 1.095 1.0964 1.395 1.0867 1.395 1.0875 1.3952 1.0872 1.0952 1.0953 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 8 2 2 3 7 7 8 6 6 9 4 4 4 6 6 15 1 1 1 7 7 17 6 6 13 7 7 12 5 5 11 10 10 12 4 4 4 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 8 14 14 3 12 12 8 10 10 9 11 11 6 15 16 15 16 16 7 17 18 17 18 18 13 19 19 12 20 20 11 13 13 12 21 21 22 23 24 23 24 24 107.6027 104.3874 104.8407 111.5102 122.0342 118.9776 118.9882 119.1307 119.7707 121.0511 119.1192 119.8209 121.0215 110.6384 108.8008 111.5142 109.0584 108.3358 108.4379 110.6412 106.9971 109.7059 109.9775 110.7348 108.692 119.9985 120.4435 119.5578 119.9893 118.4308 121.5799 119.9082 119.8944 120.1975 120.1984 117.8463 121.9553 110.4518 110.0195 112.4968 107.0814 108.4504 108.1613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 4 1 1 1 14 14 14 1 1 1 8 8 8 2 2 3 3 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 11 11 11 6 6 9 9 6 6 19 19 7 7 20 20 5 5 11 11 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 4 4 9 9 9 8 8 8 8 8 8 14 14 14 14 14 14 12 12 12 12 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 8 14 7 17 18 6 15 16 6 15 16 22 23 24 22 23 24 11 13 11 13 9 11 9 11 4 15 16 4 15 16 13 19 13 19 1 17 18 1 17 18 12 20 12 20 12 21 12 21 5 13 5 13 10 21 10 21 79.3655 -163.275 -58.255 -178.0508 64.2099 -58.2394 -178.029 62.4115 -170.9031 69.3074 -50.2521 -176.2717 65.7245 -54.9366 -63.8932 178.1031 57.442 -179.9827 0.0068 -0.01 179.9794 -2.7638 179.4685 179.7154 1.9476 22.63 142.2648 -99.8949 -159.8819 -40.2471 77.5932 -1.4265 178.7377 -178.8987 1.2656 20.2917 138.2815 -101.5706 -161.9683 -43.9785 76.1694 -1.3294 178.7743 -179.0538 1.0499 0.287 -179.6667 -179.8758 0.1705 -179.822 0.1886 0.071 -179.9184 -179.6508 0.301 0.3386 -179.7096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5017 LenP2D= 17418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.36D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00739 0.00900 0.01151 0.01427 0.01462 0.01635 0.01943 0.02132 0.02134 0.02143 0.02150 0.02155 0.02462 0.03731 0.04930 0.06081 0.06838 0.07260 0.07390 0.07847 0.09191 0.09743 0.10177 0.11304 0.11571 0.12418 0.14941 0.15846 0.16000 0.16008 0.16049 0.16430 0.17933 0.19579 0.21550 0.22539 0.23784 0.24447 0.24994 0.25022 0.25445 0.26460 0.30186 0.31754 0.33814 0.34089 0.34100 0.34136 0.34230 0.34266 0.34522 0.34935 0.35115 0.35159 0.35401 0.37692 0.38332 0.39810 0.41486 0.42224 0.44918 0.46226 0.46413 0.49600 0.68229 0.81511 RFO step: Lambda=-2.79364518D-06. 1 2 3 0.00147141 0.00000169 0.00000000 0.00000222 0.00000175 0.00000175 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 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 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 2.89169 2.77043 2.44175 2.44244 2.81632 2.79498 2.80236 2.68806 2.87480 2.67778 2.87674 2.66427 2.09158 2.10991 2.08725 2.09459 2.65779 2.07151 2.66361 2.06824 2.66804 2.06455 2.08712 2.07953 2.10143 1.83685 1.82319 1.81402 1.96700 2.16239 2.05999 2.06081 2.09417 2.08848 2.10046 2.08466 2.08984 2.10869 1.92573 1.87277 1.94858 1.91981 1.91291 1.88315 1.93741 1.82614 1.91636 1.94378 1.92951 1.90794 2.11498 2.08306 2.08513 2.08121 2.12609 2.07586 2.07452 2.07717 2.13149 2.06031 2.13557 2.08730 1.88281 1.89536 1.97176 1.90129 1.90750 1.90400 1.39194 -2.82591 -1.01464 -3.11326 1.12413 -1.01503 -3.10648 1.11674 -2.97290 1.21884 -0.84113 -3.12622 1.09883 -1.01584 -1.16270 3.06235 0.94768 3.14121 0.00245 0.00188 -3.13688 -0.00108 -3.14129 -3.12958 0.01340 0.36018 2.42299 -1.79247 -2.79460 -0.73179 1.33594 -0.00840 3.14008 -3.13685 0.01164 0.34746 2.37473 -1.78368 -2.79554 -0.76827 1.35651 -0.00937 3.13895 3.13363 -0.00124 -0.00061 -3.13828 3.13408 -0.00359 -3.13843 0.00024 -0.00337 3.13530 -3.13975 -0.00197 0.00477 -3.14063 -0.00009 -0.00026 -0.00026 -0.00027 0.00006 -0.00003 -0.00024 0.00018 0.00021 0.00010 0.00010 -0.00001 -0.00003 0.00013 0.00012 0.00013 0.00006 0.00002 0.00014 0.00011 0.00011 0.00010 0.00010 0.00008 0.00012 0.00023 0.00000 0.00014 -0.00004 0.00010 -0.00004 -0.00006 -0.00001 -0.00009 0.00010 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00004 -0.00004 0.00002 -0.00002 0.00008 0.00003 0.00003 -0.00008 -0.00003 -0.00003 0.00010 -0.00007 0.00015 -0.00026 0.00011 0.00013 0.00013 -0.00026 0.00021 -0.00028 0.00008 0.00005 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00007 0.00011 0.00009 0.00006 -0.00004 -0.00006 -0.00009 -0.00006 -0.00003 -0.00001 0.00000 0.00003 0.00005 0.00014 0.00014 -0.00014 -0.00015 -0.00003 -0.00005 -0.00001 -0.00003 0.00003 0.00002 0.00004 0.00001 0.00000 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00007 0.00003 -0.00005 -0.00006 0.00004 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00278 -0.00082 0.00023 0.00025 -0.00022 -0.00078 -0.00064 0.00037 0.00028 0.00005 0.00040 -0.00012 -0.00012 0.00047 0.00011 0.00039 0.00017 0.00008 0.00038 0.00018 0.00019 0.00016 0.00007 0.00020 0.00043 0.00067 0.00089 0.00082 0.00036 -0.00010 0.00001 0.00006 -0.00015 -0.00034 0.00049 -0.00018 0.00017 0.00001 -0.00044 0.00018 0.00011 0.00038 -0.00037 0.00017 0.00014 -0.00005 0.00057 0.00038 -0.00075 -0.00024 0.00000 0.00043 -0.00043 0.00041 -0.00070 0.00029 0.00039 0.00041 -0.00080 0.00056 -0.00088 0.00032 -0.00023 0.00023 0.00025 -0.00009 -0.00002 -0.00016 -0.00014 0.00101 0.00086 0.00037 0.00040 -0.00012 -0.00043 -0.00081 -0.00175 -0.00206 -0.00244 0.00242 0.00253 0.00240 0.00409 0.00419 0.00406 0.00129 0.00118 -0.00140 -0.00152 -0.00014 -0.00049 -0.00080 -0.00115 0.00002 0.00021 0.00042 0.00068 0.00087 0.00108 0.00081 0.00092 0.00015 0.00025 -0.00076 -0.00051 -0.00107 -0.00041 -0.00016 -0.00072 0.00069 0.00080 0.00033 0.00045 0.00000 -0.00007 -0.00010 -0.00017 0.00002 0.00013 -0.00010 0.00002 -0.00036 -0.00029 -0.00048 -0.00041 0.00072 -0.00045 -0.00082 -0.00086 0.00011 0.00021 -0.00080 0.00005 0.00041 -0.00001 -0.00009 -0.00001 -0.00010 -0.00016 0.00014 -0.00005 -0.00008 -0.00010 -0.00009 0.00009 -0.00009 0.00010 0.00011 0.00004 -0.00013 0.00101 -0.00024 0.00084 -0.00009 0.00029 -0.00008 -0.00021 0.00008 -0.00012 0.00003 0.00008 -0.00001 -0.00007 0.00020 0.00014 -0.00022 -0.00018 -0.00020 0.00026 -0.00001 0.00105 -0.00018 0.00000 -0.00040 -0.00040 -0.00025 0.00036 -0.00012 0.00044 -0.00132 0.00088 0.00039 0.00037 -0.00076 0.00071 -0.00140 0.00069 0.00081 -0.00010 -0.00024 -0.00053 0.00018 -0.00013 -0.00088 -0.00072 0.00038 -0.00023 -0.00025 0.00041 0.00043 0.00014 -0.00040 -0.00039 -0.00067 -0.00245 -0.00222 -0.00183 -0.00230 -0.00206 -0.00167 0.00003 0.00000 -0.00016 -0.00020 -0.00131 -0.00086 -0.00060 -0.00015 0.00120 0.00139 0.00149 0.00049 0.00068 0.00077 0.00010 0.00013 0.00082 0.00084 0.00035 0.00165 0.00086 -0.00011 0.00119 0.00040 0.00005 0.00010 0.00051 0.00056 0.00003 0.00004 0.00001 0.00002 0.00006 0.00010 0.00000 0.00004 -0.00010 -0.00011 -0.00014 -0.00015 -0.00206 -0.00128 -0.00060 -0.00062 -0.00011 -0.00057 -0.00144 0.00042 0.00068 0.00005 0.00031 -0.00013 -0.00022 0.00030 0.00025 0.00034 0.00009 -0.00002 0.00028 0.00026 0.00010 0.00026 0.00017 0.00024 0.00030 0.00168 0.00065 0.00167 0.00028 0.00021 -0.00006 -0.00014 -0.00007 -0.00046 0.00053 -0.00010 0.00016 -0.00006 -0.00024 0.00033 -0.00011 0.00020 -0.00057 0.00043 0.00012 0.00100 0.00039 0.00038 -0.00114 -0.00064 -0.00024 0.00079 -0.00055 0.00085 -0.00202 0.00117 0.00078 0.00078 -0.00156 0.00127 -0.00228 0.00101 0.00058 0.00013 0.00002 -0.00061 0.00015 -0.00029 -0.00101 0.00028 0.00125 0.00013 0.00015 0.00030 -0.00001 -0.00067 -0.00215 -0.00245 -0.00312 -0.00003 0.00031 0.00057 0.00179 0.00213 0.00239 0.00132 0.00118 -0.00157 -0.00171 -0.00145 -0.00134 -0.00140 -0.00130 0.00122 0.00160 0.00190 0.00117 0.00155 0.00185 0.00091 0.00104 0.00096 0.00109 -0.00042 0.00114 -0.00021 -0.00052 0.00103 -0.00032 0.00073 0.00090 0.00084 0.00101 0.00003 -0.00003 -0.00009 -0.00015 0.00008 0.00023 -0.00010 0.00006 -0.00046 -0.00041 -0.00061 -0.00056 2.88963 2.76916 2.44116 2.44182 2.81621 2.79441 2.80092 2.68848 2.87549 2.67783 2.87705 2.66414 2.09136 2.11021 2.08750 2.09493 2.65788 2.07150 2.66390 2.06850 2.66814 2.06481 2.08730 2.07976 2.10173 1.83853 1.82385 1.81568 1.96728 2.16259 2.05992 2.06067 2.09410 2.08802 2.10099 2.08456 2.09000 2.10863 1.92549 1.87310 1.94847 1.92002 1.91235 1.88358 1.93753 1.82715 1.91675 1.94416 1.92837 1.90730 2.11473 2.08385 2.08458 2.08206 2.12407 2.07703 2.07530 2.07796 2.12992 2.06158 2.13329 2.08832 1.88339 1.89549 1.97177 1.90067 1.90765 1.90371 1.39093 -2.82563 -1.01340 -3.11312 1.12428 -1.01473 -3.10648 1.11607 -2.97505 1.21639 -0.84425 -3.12625 1.09914 -1.01527 -1.16091 3.06447 0.95006 -3.14066 0.00362 0.00031 -3.13859 -0.00253 3.14055 -3.13098 0.01210 0.36140 2.42459 -1.79056 -2.79344 -0.73025 1.33779 -0.00749 3.14113 -3.13589 0.01273 0.34704 2.37586 -1.78389 -2.79606 -0.76724 1.35620 -0.00863 3.13985 3.13447 -0.00023 -0.00058 -3.13831 3.13399 -0.00374 -3.13835 0.00047 -0.00346 3.13536 -3.14021 -0.00238 0.00416 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000096 0.005329 0.001471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.910467e-06 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 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 4 9 5 5 8 14 12 7 8 10 9 11 15 16 17 18 13 19 12 20 13 21 22 23 24 1.5302 1.4661 1.2921 1.2925 1.4903 1.479 1.4829 1.4225 1.5213 1.417 1.5223 1.4099 1.1068 1.1165 1.1045 1.1084 1.4064 1.0962 1.4095 1.0945 1.4119 1.0925 1.1045 1.1004 1.112 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 4 1 1 8 2 2 3 7 7 8 6 6 9 4 4 4 6 6 15 1 1 1 7 7 17 6 6 13 7 7 12 5 5 11 10 10 12 4 4 4 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 8 14 14 3 12 12 8 10 10 9 11 11 6 15 16 15 16 16 7 17 18 17 18 18 13 19 19 12 20 20 11 13 13 12 21 21 22 23 24 23 24 24 105.2436 104.4613 103.9354 112.7007 123.8957 118.0285 118.0757 119.9869 119.6612 120.3476 119.442 119.7387 120.8192 110.3363 107.3018 111.6453 109.9972 109.6019 107.8967 111.0053 104.6304 109.7995 111.3705 110.553 109.3169 121.1792 119.3507 119.469 119.2446 121.8162 118.9381 118.8613 119.0133 122.1252 118.047 122.3589 119.5937 107.877 108.5962 112.9733 108.9356 109.2916 109.0914 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 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 9 9 4 4 4 1 1 1 14 14 14 1 1 1 8 8 8 2 2 3 3 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 11 11 11 6 6 9 9 6 6 19 19 7 7 20 20 5 5 11 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 4 4 9 9 9 8 8 8 8 8 8 14 14 14 14 14 14 12 12 12 12 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 8 14 7 17 18 6 15 16 6 15 16 22 23 24 22 23 24 11 13 11 13 9 11 9 11 4 15 16 4 15 16 13 19 13 19 1 17 18 1 17 18 12 20 12 20 12 21 12 21 5 13 5 13 10 21 10 79.7523 -161.9129 -58.1346 -178.3765 64.408 -58.1571 -177.988 63.9842 -170.3346 69.8345 -48.1933 -179.1192 62.9584 -58.2034 -66.6179 175.4596 54.2978 -180.0222 0.1402 0.1077 -179.73 -0.0621 180.0173 -179.3117 0.7677 20.6367 138.827 -102.7007 -160.1189 -41.9286 76.5437 -0.4815 179.9135 -179.7284 0.6667 19.9078 136.0619 -102.1973 -160.1725 -44.0184 77.7224 -0.5367 179.8486 179.5439 -0.0709 -0.0351 -179.8103 179.5694 -0.2058 -179.8188 0.0136 -0.1929 179.6394 -179.8945 -0.1129 0.2734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 AuxInfo=1/0/N:14,10,13,11,8,9,6,7,12,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3CCC3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s6;s4s6;s1s7;s6;s7;s5s11;s10s12;s4;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.120256 0.000000 6.375478 2.195225 0.000000 1.462667 7.267657 6.863663 0.000000 6.102212 1.254804 1.254700 6.388163 0.000000 2.739071 4.944892 4.949311 2.453156 4.215823 0.000000 2.419616 4.724020 4.123042 2.768033 3.716322 1.408740 0.000000 2.317432 6.432165 6.428751 1.470459 5.728103 1.512557 2.519314 0.000000 1.433674 6.079105 5.095132 2.337334 4.966673 2.515362 1.508198 2.879696 0.000000 4.124361 4.119917 4.724135 3.741461 3.715243 1.398308 2.428168 2.534750 3.802109 0.000000 3.710275 3.569211 2.725923 4.149773 2.436767 2.428384 1.397846 3.806264 2.530143 2.798482 0.000000 4.819810 2.305957 2.305995 5.011807 1.420009 2.795846 2.418539 4.308098 3.808375 2.418721 1.394993 0.000000 4.984456 2.725568 3.569242 4.849237 2.436744 2.419016 2.795438 3.813126 4.303386 1.394951 2.418746 1.395163 0.000000 2.314416 8.660651 8.292144 1.457705 7.808903 3.751759 4.174907 2.420548 3.562617 4.937190 5.568695 6.419107 6.156218 0.000000 3.287611 6.750923 7.002449 2.098522 6.189381 2.138512 3.337753 1.096491 3.813066 2.707692 4.508223 4.794734 4.064063 2.735601 0.000000 2.590768 6.811107 6.872500 2.133416 6.153180 2.130203 3.084035 1.097812 3.391050 2.938818 4.312809 4.759601 4.204640 2.628183 1.780144 0.000000 2.042592 6.238745 4.978949 3.283472 5.060246 3.325359 2.145240 3.783736 1.094972 4.501759 2.737484 4.087173 4.802848 4.338849 4.790681 4.083363 0.000000 2.077867 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7.358377 0.000000 2.591994 9.432183 8.809878 2.106323 8.473509 4.566470 4.711199 3.409052 3.781506 5.860378 6.074709 7.074132 7.011835 1.100439 3.761697 3.682272 4.441535 3.781449 6.127051 6.532286 8.002453 1.794323 0.000000 2.618632 9.075364 8.743120 2.169806 8.239454 4.097385 4.590792 2.736203 4.030446 5.232622 5.986168 6.787057 6.496400 1.112028 3.164139 2.463298 4.632412 4.478744 5.320844 6.620277 7.407946 1.807751 1.802240 0.000000 2.0170306 0.3469938 0.3003325 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5000 LenP2D= 17299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.93D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.822680092217 -682.932496601068 -0.109816508851 -683.098602258672 -0.166105657604 -683.115073330946 -0.016471072274 -683.119962638491 -0.004889307545 -683.126680925219 -0.006718286729 -683.129278344157 -0.002597418938 -683.129408367213 -0.000130023056 -683.129414579154 -0.000006211940 -683.129426611745 -0.000012032591 -683.129426715839 -0.000000104094 -683.129426776098 -0.000000060259 -683.129426777661 -0.000000001563 -683.129426839443 -0.000000061782 -683.129426842325 -0.000000002882 -683.129426842411 -0.000000000086 -683.129426842406 0.000000000005 -683.129426842 17 6.809804984807e+02 -3.350341131431e+03 1.109285370282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16836698e+00 8.64033139e-01 6.15841271e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010575133 -0.021546373 0.023799617 -0.030449728 0.042163387 0.000901165 -0.006927600 -0.052032786 -0.001974585 0.002071724 0.015404490 -0.018003820 -0.001725959 0.000120944 0.000081769 0.011612640 -0.001325822 0.003023461 -0.001735060 0.000383928 -0.005480505 -0.009372253 0.006486992 -0.006664521 -0.010066347 -0.002913092 -0.002571571 -0.001438548 0.000217265 -0.000002100 0.007187373 -0.012666869 -0.000025401 0.024698989 0.005425480 0.000514667 -0.003860064 0.020692049 0.001037405 0.011692862 -0.003524631 -0.004254617 0.003039542 0.004530225 -0.003227625 0.004462274 0.003349210 0.011112920 0.002406254 -0.004916547 0.004833206 -0.000322840 -0.002845271 -0.008307056 0.001947742 0.005574280 -0.000246657 -0.006568696 -0.003380223 0.000005304 -0.007469693 -0.001401160 -0.000221190 -0.002162598 0.005472930 -0.003895202 0.000390822 -0.004725981 -0.001293919 0.002014031 0.001457574 0.010859256 0.052032786 0.011655981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.141811138810 -683.142013638102 -0.000202499293 -683.142015368567 -0.000001730464 -683.142015532074 -0.000000163508 -683.141975370075 0.000040162000 -683.141968538680 0.000006831395 -683.141975450478 -0.000006911798 -683.141975704740 -0.000000254261 -683.141975792128 -0.000000087389 -683.141975795756 -0.000000003628 -683.141975795854 -0.000000000098 -683.141975795870 -0.000000000016 -683.141975795855 0.000000000015 -683.141975796 13 6.800608808285e+02 -3.321565553343e+03 1.095600886277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -18.800344 -18.800272 -18.799646 -14.211097 -14.057405 -9.977924 -9.963432 -9.952250 -9.950910 -9.945893 -9.940726 -9.940697 -9.937916 -9.929169 -1.109074 -0.974627 -0.953637 -0.824422 -0.814038 -0.757875 -0.720362 -0.684649 -0.636764 -0.621374 -0.585320 -0.565547 -0.515542 -0.499731 -0.472019 -0.468618 -0.463723 -0.446195 -0.437130 -0.431451 -0.417520 -0.412245 -0.400668 -0.390890 -0.380833 -0.356779 -0.351078 -0.342061 -0.333788 -0.317193 -0.269498 -0.258299 -0.257170 -0.250077 -0.244879 -0.238434 -0.193569 -0.138478 -0.068587 -0.049322 -0.010626 0.051682 0.058451 0.067897 0.081513 0.089349 0.091026 0.099663 0.114475 0.131629 0.137078 0.145169 0.150898 0.158433 0.173759 0.175801 0.176429 0.188963 0.194001 0.201493 0.211902 0.231445 0.241122 0.250471 0.260064 0.270338 0.279237 0.282271 0.293158 0.299580 0.314980 0.325468 0.330379 0.350042 0.359062 0.364992 0.376165 0.381508 0.385270 0.391442 0.397047 0.408559 0.415787 0.429197 0.452128 0.476484 0.504592 0.523027 0.531366 0.537844 0.544707 0.569462 0.600419 0.621602 0.635296 0.640928 0.673450 0.677766 0.683872 0.706021 0.736416 0.741424 0.788683 0.816709 0.826900 0.854794 0.856581 0.884718 0.901002 0.916850 0.920441 0.967824 0.975931 0.991812 1.014627 1.047608 1.074379 1.078149 1.090301 1.119341 1.159142 1.180154 1.207007 1.247594 1.298347 1.338885 1.376555 1.412754 1.495247 1.548844 1.676789 1.748867 22.268045 22.510165 22.541309 22.562723 22.582751 22.603795 22.660510 22.698577 22.765101 31.342815 31.473343 41.448363 41.486404 41.555160 29.116735 29.116968 29.118308 22.046875 22.049583 15.954504 15.957124 15.956037 15.954367 15.953503 15.953342 15.954060 15.954482 15.956296 2.495910 2.323143 2.819063 1.596600 1.983450 1.789192 1.668176 1.717893 1.751612 1.787012 1.538908 1.720425 1.846219 1.864247 1.500233 1.697484 1.697470 1.433708 2.040514 1.250161 1.317884 1.557670 1.251470 1.258811 1.301987 1.510774 1.419176 1.315517 1.557203 1.744611 2.344840 2.137512 1.596524 1.504498 1.999328 2.582668 2.066362 2.447491 1.426117 1.821390 2.859179 1.875452 2.398122 1.642040 1.854328 1.355103 1.430371 1.487963 1.635848 1.515559 1.277746 1.480035 1.831361 1.214838 1.924941 1.456160 1.642820 2.081332 1.669319 1.429713 1.741996 1.363401 1.506295 1.473186 1.919052 1.719501 1.845656 1.523658 1.414956 1.413126 1.766323 1.457171 2.256260 2.007568 2.423478 1.691325 1.560843 2.428525 1.902731 1.717206 2.054269 1.813998 2.173277 1.518757 2.513712 1.746409 1.688166 2.240247 2.134352 2.113671 2.739617 2.358984 3.334495 2.271285 2.282322 2.274389 2.621732 2.319124 2.585710 2.265632 2.293596 2.417597 2.434798 2.714250 2.342884 2.624212 2.766765 2.790365 2.932187 2.682389 2.876354 2.788131 2.911249 2.746857 2.886908 2.869841 2.800778 2.682645 2.794071 2.644790 2.890557 2.758906 2.838689 2.852701 2.800655 3.027619 3.921468 2.953728 4.042339 4.792010 5.064757 5.344556 57.409747 57.412781 57.397270 57.400376 57.398783 57.403276 57.393038 57.397503 57.385645 80.066794 80.069823 105.851807 105.845900 105.838512 6.800608808285D+02 PT822.500S Mon May 1 18:47:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C H H H H H H H H H H -0.229875 -0.203166 -0.203723 -0.013177 0.027050 0.314146 0.251864 -0.470067 -0.414509 -0.364984 -0.533002 0.398795 -0.393305 -0.630790 0.235871 0.230522 0.238223 0.234539 0.251437 0.291663 0.289298 0.224459 0.253902 0.214829 0.00000 -9.97792 -9.96343 -9.95225 -9.95091 -9.94589 -9.94073 -9.94070 -9.93792 -9.92917 -1.10907 -0.97463 -0.95364 -0.82442 -0.81404 -0.75788 -0.72036 -0.68465 -0.63676 -0.62137 -0.58532 -0.56555 -0.51554 -0.49973 -0.47202 -0.46862 -0.46372 -0.44619 -0.43713 -0.43145 -0.41752 -0.41225 -0.40067 -0.39089 -0.38083 -0.35678 -0.35108 -0.34206 -0.33379 -0.31719 -0.26950 -0.25830 -0.25717 -0.25008 -0.24488 -0.23843 -0.19357 -0.13848 -0.06859 -0.04932 -0.01063 0.05168 0.05845 0.06790 0.08151 0.08935 0.09103 0.09966 0.11448 0.13163 0.13708 0.14517 0.15090 0.15843 0.17376 0.17580 0.17643 0.18896 0.19400 0.20149 0.21190 0.23144 0.24112 0.25047 0.26006 0.27034 0.27924 0.28227 0.29316 0.29958 0.31498 0.32547 0.33038 0.35004 0.35906 0.36499 0.37617 0.38151 0.38527 0.39144 0.39705 0.40856 0.41579 0.42920 0.45213 0.47648 0.50459 0.52303 0.53137 0.53784 0.54471 0.56946 0.60042 0.62160 0.63530 0.64093 0.67345 0.67777 0.68387 0.70602 0.73642 0.74142 0.78868 0.81671 0.82690 0.85479 0.85658 0.88472 0.90100 0.91685 0.92044 0.96782 0.97593 0.99181 1.01463 1.04761 1.07438 1.07815 1.09030 1.11934 1.15914 1.18015 1.20701 1.24759 1.29835 1.33889 1.37656 1.41275 1.49525 1.54884 1.67679 1.74887 22.26805 22.51016 22.54131 22.56272 22.58275 22.60379 22.66051 22.69858 22.76510 31.34281 31.47334 41.44836 41.48640 41.55516 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 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|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 1.13263 0.85907 0.96885 0.93355 1.10195 1.06847 1.15858 0.31126 0.31066 0.39606 1.13276 0.85882 0.99125 0.93033 1.15411 1.09133 1.04020 0.33531 0.30252 0.37212 1.13276 0.85883 0.99121 0.92960 1.34828 0.89750 1.04026 0.44093 0.19807 0.37220 1.15992 0.83021 0.88463 0.81020 0.93169 0.80732 1.10156 0.07747 0.08446 0.34962 1.15967 0.83046 0.89493 0.64777 1.00276 0.94453 0.95925 0.16968 0.05652 0.31352 1.17441 0.81385 0.75886 0.42919 0.90917 0.91764 0.74750 -0.08338 -0.17412 0.19533 1.17437 0.81382 0.75464 0.43808 0.91669 0.90827 0.76579 -0.09749 -0.14511 0.21543 1.17430 0.81410 0.73364 0.66515 0.85963 0.85694 0.93559 0.08054 0.12060 0.22185 1.17436 0.81407 0.74506 0.64865 0.75148 0.90043 0.95533 0.09129 0.13702 0.18848 1.17437 0.81404 0.75082 0.55889 0.91456 0.93991 0.76490 0.02923 0.15781 0.24541 1.17434 0.81396 0.74986 0.58930 0.91897 0.95432 0.75341 0.13807 0.20677 0.21946 1.17439 0.81399 0.76858 0.35406 0.78000 0.94828 0.84662 -0.07812 -0.23273 0.22377 1.17438 0.81404 0.75448 0.56642 0.94796 0.92335 0.74502 0.13331 0.11047 0.21531 1.17428 0.81427 0.74003 0.68354 0.78315 0.95603 0.94679 0.08197 0.21937 0.20930 0.50958 0.25577 0.50514 0.26861 0.51106 0.25375 0.50915 0.25798 0.51420 0.24119 0.50624 0.20367 0.50668 0.20527 0.50884 0.26982 0.51068 0.23651 0.50815 0.27993 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.241079 -0.208741 -0.209629 -0.037078 0.020919 0.311537 0.255519 -0.462320 -0.406177 -0.349938 -0.518465 0.401144 -0.384736 -0.608723 0.234651 0.226252 0.235187 0.232873 0.244606 0.290086 0.288048 0.221342 0.252803 0.211919 0.00000 2.15065404e+00 8.87849881e-01 3.06852448e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4664 2.2567 0.0780 5.9144 -97.9002 -74.0760 -83.4332 2.5171 -1.2136 0.8814 -12.7637 11.0605 1.7033 2.5171 -1.2136 0.8814 124.4036 6.2861 0.4869 4.2131 31.6143 -2.9276 -15.6570 -2.6578 -1.3267 3.3856 -3824.1255 -640.8142 -119.8891 25.2087 -40.3379 -28.0304 -7.4378 3.9040 -3.0585 -744.8313 -609.7819 -137.1079 3.6387 -13.6305 4.9061 0 -683.1419758 3.976E-9 1.798E-4 -9.489524,8.2231862,1.2663378,1.8713702,-0.902264,0.6553212 C01 [X(C9H10N2O3)] 2.150654 0.8878499 0.0306852 @ -0.000393674 0.000060062 -0.000388857 0.000215648 -0.000147387 -0.000129932 0.000131065 0.000252003 -0.000116908 0.000217256 -0.000214791 0.000319775 -0.000118570 -0.000053746 0.000383547 -0.000021835 0.000060949 0.000041793 -0.000142395 -0.000224795 -0.000113937 0.000168339 0.000162622 -0.000146057 0.000417070 0.000090513 0.000392923 0.000001825 0.000188269 0.000009992 0.000051460 0.000300078 -0.000000447 -0.000659708 -0.000117157 -0.000114374 0.000150798 -0.000325667 -0.000016131 -0.000163118 0.000126274 -0.000127140 0.000006385 -0.000029150 0.000005256 0.000004635 -0.000011814 0.000143194 -0.000050290 -0.000146156 -0.000001151 -0.000063026 -0.000035870 -0.000130401 -0.000071450 0.000046458 -0.000028236 0.000137932 -0.000161697 0.000021762 0.000048969 0.000194947 0.000002762 0.000064640 0.000044047 -0.000086683 0.000044125 -0.000056118 -0.000040188 0.000023918 -0.000001872 0.000119436 184.10789999999997 AuxInfo=1/0/N:14,10,13,11,8,9,6,7,12,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3CCC3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s6;s4s6;s1s7;s6;s7;s5s11;s10s12;s4;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000030448 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:14,10,13,11,8,9,6,7,12,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3CCC3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s6;s4s6;s1s7;s6;s7;s5s11;s10s12;s4;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9277.inp" -scrdir="/scratch/" chk=000030448-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 000030448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000654 0.000180 0.010090 0.002798 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.095532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.7618345604 160 376 160 51 51 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 24 24 24 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 0 184.10789999999997 AuxInfo=1/0/N:14,10,13,11,8,9,6,7,12,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3CCC3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s6;s4s6;s1s7;s6;s7;s5s11;s10s12;s4;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.243574 0.000000 6.460748 2.280963 0.000000 1.530217 7.374332 6.952017 0.000000 6.203583 1.292121 1.292482 6.480518 0.000000 2.786681 5.028442 5.023332 2.472089 4.287044 0.000000 2.463067 4.812560 4.182712 2.794941 3.783464 1.422461 0.000000 2.387816 6.519096 6.514153 1.490331 5.808317 1.521280 2.549665 0.000000 1.466050 6.179368 5.151027 2.381290 5.040637 2.543540 1.522306 2.931087 0.000000 4.188544 4.181730 4.797925 3.775330 3.773542 1.417020 2.454856 2.549615 3.845326 0.000000 3.759059 3.649156 2.773196 4.189827 2.490737 2.449643 1.409869 3.842879 2.550358 2.823120 0.000000 4.870398 2.381078 2.381965 5.043711 1.482945 2.804111 2.432320 4.325381 3.836992 2.416357 1.409524 0.000000 5.071734 2.776497 3.653381 4.908081 2.494686 2.459590 2.849297 3.849788 4.371463 1.406440 2.469137 1.411866 0.000000 2.370493 8.793499 8.403056 1.479041 7.926998 3.800145 4.226324 2.471837 3.617059 5.001935 5.632263 6.477079 6.242143 0.000000 3.359925 6.843089 7.092951 2.104110 6.274796 2.165861 3.368201 1.106816 3.859983 2.743479 4.546307 4.817918 4.109489 2.774494 0.000000 2.672383 6.926289 6.999518 2.166851 6.269235 2.168077 3.160614 1.116516 3.479810 2.970611 4.394374 4.813579 4.263414 2.677011 1.797543 0.000000 2.046286 6.356973 5.048249 3.329773 5.150591 3.363456 2.182384 3.840564 1.104525 4.556022 2.782086 4.139520 4.887272 4.391071 4.847256 4.178711 0.000000 2.116303 6.544871 5.396015 2.640439 5.386186 3.157587 2.175028 3.473785 1.108409 4.407091 2.990883 4.277506 4.878406 3.823438 4.204525 4.226987 1.805131 0.000000 4.806945 4.844070 5.771581 4.147153 4.658267 2.175395 3.445180 2.746323 4.717433 1.096198 3.919285 3.413460 2.167175 5.159749 2.582572 3.001907 5.483706 5.265750 0.000000 4.171199 3.960013 2.414493 4.840701 2.676706 3.455026 2.193757 4.740459 2.792402 3.916988 1.094465 2.162754 3.445727 6.247384 5.501080 5.280536 2.681783 3.068497 5.013177 0.000000 6.136103 2.433041 3.976314 5.898979 2.693078 3.461723 3.941405 4.742679 5.463660 2.194642 3.448270 2.170357 1.092514 7.183710 4.852549 5.082027 5.955478 5.949763 2.530652 4.327877 0.000000 3.348691 9.142411 8.955203 2.100072 8.375155 4.175254 4.834959 2.752388 4.443578 5.191697 6.216282 6.910935 6.502867 1.104458 2.595569 3.043027 5.326836 4.538671 5.158855 6.920399 7.358376 0.000000 2.591994 9.432182 8.809877 2.106323 8.473509 4.566470 4.711199 3.409052 3.781506 5.860377 6.074709 7.074132 7.011834 1.100438 3.761696 3.682272 4.441535 3.781449 6.127051 6.532286 8.002453 1.794323 0.000000 2.618632 9.075364 8.743120 2.169806 8.239455 4.097385 4.590792 2.736203 4.030445 5.232622 5.986168 6.787058 6.496400 1.112028 3.164138 2.463298 4.632412 4.478744 5.320844 6.620276 7.407946 1.807750 1.802239 0.000000 C9H10N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:14,10,13,11,8,9,6,7,12,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3CCC3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s6;s4s6;s1s7;s6;s7;s5s11;s10s12;s4;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0170305 0.3469939 0.3003325 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= 5460 NPrTT= 28290 LenC2= 5000 LenP2D= 17299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.93D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.823401283767 -682.932748005266 -0.109346721499 -683.105430010949 -0.172682005683 -683.125567155376 -0.020137144427 -683.136449638628 -0.010882483252 -683.136848681678 -0.000399043050 -683.141782226563 -0.004933544885 -683.142016362784 -0.000234136221 -683.142022245716 -0.000005882932 -683.141975388259 0.000046857457 -683.141975299540 0.000000088719 -683.141975581286 -0.000000281746 -683.141975529253 0.000000052034 -683.141975640549 -0.000000111296 -683.141975646068 -0.000000005520 -683.141975646235 -0.000000000167 -683.141975646243 -0.000000000008 -683.141975646246 -0.000000000003 -683.141975646 18 6.800608779367e+02 -3.321565574918e+03 1.095600886775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 4.79D+02 1.23D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 4.61D+02 5.77D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 1.13D+00 1.04D-01. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 9.01D-04 2.71D-03. 53 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 1.15D-07 3.07D-05. 11 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 1.39D-11 8.45D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 3.72D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.71D-15 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.098 5.233 130.898 0.139 1.388 62.213 337.425 3.565 328.610 2.651 1.872 102.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1005.300S Mon May 1 18:52:05 2017 -18.80034 -18.80027 -18.79965 -14.21110 -14.05740 -9.97792 -9.96343 -9.95225 -9.95091 -9.94589 -9.94073 -9.94070 -9.93792 -9.92917 -1.10907 -0.97463 -0.95364 -0.82442 -0.81404 -0.75788 -0.72036 -0.68465 -0.63676 -0.62137 -0.58532 -0.56555 -0.51554 -0.49973 -0.47202 -0.46862 -0.46372 -0.44619 -0.43713 -0.43145 -0.41752 -0.41225 -0.40067 -0.39089 -0.38083 -0.35678 -0.35108 -0.34206 -0.33379 -0.31719 -0.26950 -0.25830 -0.25717 -0.25008 -0.24488 -0.23843 -0.19357 -0.13848 -0.06859 -0.04932 -0.01063 0.05168 0.05845 0.06790 0.08151 0.08935 0.09103 0.09966 0.11447 0.13163 0.13708 0.14517 0.15090 0.15843 0.17376 0.17580 0.17643 0.18896 0.19400 0.20149 0.21190 0.23144 0.24112 0.25047 0.26006 0.27034 0.27923 0.28227 0.29316 0.29958 0.31498 0.32547 0.33038 0.35004 0.35906 0.36499 0.37616 0.38150 0.38527 0.39143 0.39704 0.40856 0.41579 0.42920 0.45213 0.47649 0.50460 0.52303 0.53136 0.53785 0.54471 0.56946 0.60042 0.62161 0.63529 0.64093 0.67345 0.67777 0.68387 0.70602 0.73641 0.74143 0.78868 0.81671 0.82690 0.85480 0.85658 0.88472 0.90100 0.91685 0.92044 0.96782 0.97593 0.99181 1.01462 1.04761 1.07438 1.07815 1.09030 1.11934 1.15914 1.18015 1.20701 1.24759 1.29834 1.33888 1.37656 1.41275 1.49525 1.54884 1.67679 1.74887 22.26804 22.51016 22.54131 22.56272 22.58275 22.60379 22.66051 22.69858 22.76510 31.34282 31.47334 41.44836 41.48640 41.55516 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.241076 -0.208741 -0.209629 -0.037083 0.020919 0.311538 0.255506 -0.462315 -0.406183 -0.349939 -0.518473 0.401155 -0.384739 -0.608716 0.234647 0.226251 0.235190 0.232877 0.244607 0.290094 0.288051 0.221340 0.252803 0.211916 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 O O O N N C C C C C C C C C -0.241076 -0.208741 -0.209629 -0.037083 0.020919 0.311538 0.255506 -0.001418 0.061884 -0.105332 -0.228379 0.401155 -0.096688 0.077343 0.00000 2.15508796e+00 8.77493220e-01 1.26942058e-02 1.88097774e+02 5.23273077e+00 1.30897830e+02 1.39156182e-01 1.38803129e+00 6.22127733e+01 -4.6900 -0.0008 -0.0002 0.0003 5.6462 9.3498 58.3218 59.6946 131.7754 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 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