Gaussian 09 GINC-KIMIK2069 CBGUSER 000287243 EM64L-G09RevD.01 15-Apr-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 226.12139999999988 0 1 AuxInfo=1/0/N:17,15,16,12,14,9,8,10,7,11,13,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NCC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s6s8;s2s9;s8;s1s3s11;s10;s12;s14s15;s2;s7;s9;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30338.inp" -scrdir="/scratch/" chk=000287243.chk nprocshared=4 mem=3GB #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 000287243 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 12 12 14 14 15 15 16 17 17 17 7 13 11 17 13 6 6 10 8 9 18 10 12 11 19 14 13 15 20 16 21 16 22 23 24 25 26 1.4821 1.4047 1.3497 1.4586 1.1924 1.2197 1.2233 1.4777 1.5113 1.5093 1.1188 1.4094 1.4028 1.3452 1.0761 1.4086 1.5183 1.3956 1.0969 1.3919 1.0972 1.4008 1.0924 1.0907 1.0983 1.094 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 1 1 1 8 8 9 7 7 10 7 7 11 6 6 8 2 2 9 8 8 15 1 1 3 10 10 16 12 12 16 14 14 15 2 2 2 24 24 25 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 13 17 5 10 10 8 9 18 9 18 18 10 12 12 11 19 19 8 14 14 9 13 13 15 20 20 3 11 11 16 21 21 16 22 22 15 23 23 24 25 26 25 26 26 110.3956 115.5665 124.125 117.6666 118.2084 107.98 104.3428 104.237 113.8262 112.3473 113.1575 122.1451 119.4438 118.4092 109.434 120.4488 130.0785 122.402 116.9387 120.6583 134.2092 115.6225 110.1683 120.9206 118.9987 120.0758 119.4625 105.6505 134.8869 119.9806 119.3288 120.6905 120.2832 119.7738 119.943 119.7446 120.0619 120.1932 101.3801 110.0973 110.0883 111.3532 111.4395 111.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 13 13 13 7 7 17 17 11 11 11 4 4 5 5 1 1 9 9 18 18 1 1 8 8 18 18 7 7 12 12 7 7 10 10 7 7 19 19 6 6 8 8 2 2 9 9 8 8 20 20 10 10 21 21 12 12 22 22 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 13 13 11 11 17 17 17 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 8 9 18 3 11 9 13 24 25 26 8 14 8 14 10 12 10 12 10 12 11 19 11 19 11 19 6 14 6 14 15 20 15 20 2 13 2 13 16 21 16 21 1 3 1 3 16 22 16 22 15 23 15 23 14 23 14 23 120.6624 -0.7603 -119.6843 -179.1212 0.961 1.0844 -178.8768 179.3091 61.3303 -62.617 176.8282 -3.5175 -3.1087 176.5456 167.7849 -11.6986 -76.8732 103.6433 53.3934 -126.0901 0.2172 -177.7404 -117.2482 64.7942 112.8892 -65.0684 -0.5281 179.8302 178.9606 -0.6812 -179.9861 0.82 0.511 -178.6828 -179.6012 0.3616 -1.9024 178.0604 -179.3073 0.5998 0.3534 -179.7395 179.139 -0.7599 -0.8313 179.2697 -0.0112 -179.9571 179.174 -0.7719 0.1584 179.9584 -179.7474 0.0526 -0.3298 179.8705 179.616 -0.1837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6589 LenP2D= 22195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.22D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00809 0.00908 0.01116 0.01122 0.01431 0.01562 0.01753 0.02052 0.02073 0.02083 0.02097 0.02114 0.02127 0.02147 0.02343 0.03444 0.04087 0.06000 0.06923 0.08852 0.09380 0.10072 0.10574 0.15119 0.15924 0.15976 0.15990 0.16002 0.16008 0.16016 0.16349 0.16881 0.18066 0.21702 0.22032 0.22789 0.23147 0.24789 0.25094 0.25194 0.25509 0.25990 0.27058 0.28722 0.31061 0.31304 0.31819 0.33396 0.33859 0.33882 0.34055 0.34384 0.34523 0.34556 0.34742 0.36381 0.36606 0.37733 0.39963 0.42864 0.43790 0.44004 0.44879 0.45831 0.46640 0.54195 0.54551 0.68648 0.82637 0.94733 1.05776 RFO step: Lambda=-3.35994827D-07. 1 2 3 0.00163416 0.00000154 0.00000000 0.00000118 0.00000032 0.00000032 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 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 D58 2.82112 2.70685 2.59644 2.78335 2.33709 2.43538 2.45166 2.80096 2.89878 2.87618 2.08574 2.69257 2.67773 2.57865 2.05553 2.67574 2.83234 2.66550 2.06464 2.65523 2.06561 2.67383 2.06919 2.06788 2.07581 2.09098 2.09152 1.90873 2.01309 2.15127 2.06813 2.06372 1.89908 1.82609 1.86161 1.99814 1.93510 1.93532 2.17104 2.07535 2.03646 1.90200 2.11923 2.26149 2.12391 2.02477 2.13450 2.31325 2.03959 1.93034 2.12308 2.06367 2.09600 2.13886 1.85747 2.28685 2.08678 2.07021 2.12619 2.10186 2.08502 2.09624 2.08347 2.09455 2.10516 1.83897 1.92765 1.92829 1.92546 1.92510 1.91725 2.15923 0.01633 -2.03551 3.12625 -0.01501 0.00680 -3.13431 -3.13960 1.06435 -1.06047 -2.85419 0.29147 0.29986 -2.83766 2.74347 -0.36926 -1.50411 1.66635 0.70135 -2.41138 -0.01147 -3.12304 -2.08864 1.08298 1.98921 -1.12236 0.03186 -3.11406 -3.13802 -0.00075 3.13171 0.02178 0.01677 -3.09315 -3.13851 0.00263 -0.03016 3.11098 3.12313 -0.01816 -0.01436 3.12754 -3.13424 0.00772 0.00773 -3.13350 -0.01781 3.13609 3.09154 -0.03774 0.01352 -3.13259 -3.12839 0.00869 0.00208 -3.13496 3.13128 -0.00576 -0.00001 -0.00012 0.00003 0.00002 0.00005 -0.00009 -0.00015 0.00005 -0.00011 -0.00005 0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00007 -0.00005 -0.00003 0.00002 0.00005 -0.00001 -0.00007 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00005 -0.00010 0.00005 -0.00007 0.00001 0.00002 0.00004 0.00001 0.00000 0.00017 -0.00012 -0.00005 -0.00002 0.00001 0.00001 0.00007 -0.00013 0.00006 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00002 0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00005 0.00004 0.00001 -0.00004 0.00042 0.00005 -0.00006 0.00003 -0.00002 0.00000 0.00002 -0.00005 -0.00006 -0.00010 -0.00001 0.00001 0.00004 -0.00003 -0.00008 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00003 -0.00021 0.00011 0.00010 -0.00001 -0.00006 -0.00004 0.00002 0.00001 0.00007 0.00012 -0.00005 -0.00007 0.00004 0.00003 -0.00007 0.00000 -0.00008 0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00006 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00028 -0.00027 -0.00031 -0.00028 0.00032 0.00012 0.00013 -0.00016 -0.00018 -0.00013 -0.00222 -0.00238 -0.00290 -0.00306 0.00172 0.00159 0.00166 0.00153 0.00178 0.00165 0.00011 0.00016 0.00015 0.00020 0.00006 0.00012 -0.00040 -0.00024 -0.00027 -0.00011 0.00010 -0.00002 -0.00002 -0.00014 0.00009 0.00009 0.00004 0.00003 0.00032 0.00026 0.00016 0.00011 -0.00026 0.00041 -0.00025 0.00042 0.00010 0.00001 0.00022 0.00014 -0.00008 -0.00012 -0.00002 -0.00007 -0.00005 0.00000 0.00003 0.00008 0.00002 -0.00023 0.00003 0.00004 0.00004 -0.00012 -0.00018 0.00011 -0.00026 -0.00008 0.00007 -0.00009 0.00003 0.00000 -0.00003 -0.00014 -0.00007 -0.00001 0.00003 0.00012 -0.00001 -0.00008 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 -0.00004 -0.00001 0.00050 -0.00039 -0.00012 -0.00040 0.00003 0.00004 0.00010 -0.00001 0.00022 0.00032 -0.00013 -0.00018 -0.00005 -0.00001 0.00006 -0.00008 -0.00025 0.00032 -0.00005 0.00007 -0.00002 -0.00003 0.00003 0.00000 -0.00020 0.00008 0.00012 -0.00020 0.00011 0.00009 0.00011 -0.00013 0.00002 -0.00002 0.00000 0.00002 -0.00007 0.00000 -0.00003 0.00004 0.00003 0.00002 -0.00024 -0.00016 -0.00045 -0.00038 0.00032 0.00044 0.00020 -0.00039 -0.00040 -0.00041 0.00016 0.00095 0.00036 0.00115 0.00025 -0.00023 0.00007 -0.00041 0.00044 -0.00004 -0.00008 -0.00009 0.00033 0.00032 0.00009 0.00008 0.00007 -0.00077 0.00054 -0.00030 0.00041 0.00038 -0.00004 -0.00007 0.00006 0.00029 0.00007 0.00029 -0.00040 -0.00051 0.00039 0.00029 -0.00020 0.00058 -0.00039 0.00040 0.00028 0.00006 0.00032 0.00009 -0.00014 -0.00012 -0.00003 -0.00001 -0.00019 -0.00021 0.00004 0.00002 0.00003 -0.00029 0.00004 0.00010 0.00008 -0.00011 -0.00022 0.00053 -0.00021 -0.00014 0.00010 -0.00011 0.00003 0.00002 -0.00008 -0.00020 -0.00017 -0.00002 0.00004 0.00016 -0.00004 -0.00016 0.00000 -0.00001 -0.00001 -0.00007 -0.00007 0.00000 0.00002 0.00030 -0.00027 -0.00002 -0.00041 -0.00003 0.00000 0.00012 -0.00001 0.00029 0.00044 -0.00018 -0.00025 -0.00002 0.00002 -0.00001 -0.00007 -0.00033 0.00040 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00018 0.00008 0.00010 -0.00024 0.00017 0.00007 0.00012 -0.00015 0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00005 0.00003 0.00000 -0.00053 -0.00043 -0.00076 -0.00066 0.00064 0.00055 0.00033 -0.00055 -0.00059 -0.00055 -0.00206 -0.00142 -0.00254 -0.00191 0.00197 0.00136 0.00173 0.00112 0.00222 0.00161 0.00003 0.00007 0.00049 0.00053 0.00015 0.00020 -0.00033 -0.00101 0.00027 -0.00041 0.00052 0.00036 -0.00006 -0.00021 0.00015 0.00037 0.00011 0.00032 -0.00009 -0.00025 0.00055 0.00039 -0.00046 0.00099 -0.00064 0.00082 0.00038 0.00007 0.00053 0.00022 -0.00022 -0.00024 -0.00005 -0.00008 -0.00024 -0.00021 0.00007 0.00010 2.82115 2.70656 2.59649 2.78345 2.33717 2.43527 2.45144 2.80149 2.89856 2.87604 2.08584 2.69246 2.67777 2.57867 2.05545 2.67554 2.83217 2.66548 2.06468 2.65540 2.06557 2.67367 2.06919 2.06786 2.07581 2.09091 2.09144 1.90873 2.01311 2.15157 2.06786 2.06369 1.89867 1.82606 1.86161 1.99826 1.93509 1.93561 2.17148 2.07517 2.03621 1.90198 2.11925 2.26148 2.12383 2.02445 2.13490 2.31323 2.03965 1.93031 2.12308 2.06367 2.09601 2.13869 1.85755 2.28694 2.08655 2.07038 2.12626 2.10198 2.08487 2.09627 2.08345 2.09455 2.10517 1.83894 1.92764 1.92825 1.92551 1.92513 1.91725 2.15870 0.01590 -2.03626 3.12559 -0.01437 0.00736 -3.13398 -3.14015 1.06376 -1.06102 -2.85625 0.29005 0.29732 -2.83957 2.74544 -0.36790 -1.50238 1.66747 0.70356 -2.40977 -0.01144 -3.12296 -2.08815 1.08351 1.98936 -1.12216 0.03153 -3.11507 -3.13775 -0.00116 3.13222 0.02215 0.01671 -3.09336 -3.13835 0.00300 -0.03005 3.11130 3.12305 -0.01840 -0.01381 3.12793 -3.13470 0.00871 0.00709 -3.13268 -0.01743 3.13616 3.09207 -0.03752 0.01330 -3.13283 -3.12844 0.00861 0.00184 -3.13517 3.13136 -0.00566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000040 0.009298 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.260833e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 12 12 14 14 15 15 16 17 17 17 7 13 11 17 13 6 6 10 8 9 18 10 12 11 19 14 13 15 20 16 21 16 22 23 24 25 26 1.4929 1.4324 1.374 1.4729 1.2367 1.2887 1.2974 1.4822 1.534 1.522 1.1037 1.4248 1.417 1.3646 1.0877 1.4159 1.4988 1.4105 1.0926 1.4051 1.0931 1.4149 1.095 1.0943 1.0985 1.1065 1.1068 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 11 4 4 5 1 1 1 8 8 9 7 7 10 7 7 11 6 6 8 2 2 9 8 8 15 1 1 3 10 10 16 12 12 16 14 14 15 2 2 2 24 24 25 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 13 17 5 10 10 8 9 18 9 18 18 10 12 12 11 19 19 8 14 14 9 13 13 15 20 20 3 11 11 16 21 21 16 22 22 15 23 23 24 25 26 25 26 26 109.362 115.3413 123.2585 118.4952 118.2422 108.8094 104.6272 106.6625 114.485 110.873 110.8854 124.3914 118.9087 116.6806 108.9764 121.4229 129.5737 121.6908 116.0109 122.2979 132.5395 116.8599 110.6006 121.6435 118.2398 120.0917 122.5479 106.4253 131.0268 119.5639 118.6143 121.8219 120.4278 119.4627 120.1057 119.3742 120.0088 120.6165 105.3651 110.4464 110.4827 110.321 110.2998 109.8503 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 13 13 13 7 7 17 17 11 11 11 4 4 5 5 1 1 9 9 18 18 1 1 8 8 18 18 7 7 12 12 7 7 10 10 7 7 19 19 6 6 8 8 2 2 9 9 8 8 20 20 10 10 21 21 12 12 22 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 13 13 11 11 17 17 17 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 8 9 18 3 11 9 13 24 25 26 8 14 8 14 10 12 10 12 10 12 11 19 11 19 11 19 6 14 6 14 15 20 15 20 2 13 2 13 16 21 16 21 1 3 1 3 16 22 16 22 15 23 15 23 14 23 14 123.7147 0.9358 -116.626 179.1208 -0.8603 0.3899 -179.5826 -179.886 60.9826 -60.7607 -163.5331 16.7002 17.1806 -162.5861 157.1892 -21.1568 -86.179 95.4749 40.1842 -138.1619 -0.6573 -178.9368 -119.6701 62.0504 113.9732 -64.3064 1.8253 -178.4227 -179.795 -0.043 179.4336 1.248 0.961 -177.2246 -179.8232 0.1505 -1.728 178.2458 178.9423 -1.0402 -0.8229 179.1946 -179.5789 0.4423 0.4428 -179.5361 -1.0204 179.6849 177.1322 -2.1626 0.7748 -179.4843 -179.2433 0.4976 0.1192 -179.6201 179.4094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.12139999999988 AuxInfo=1/0/N:17,15,16,12,14,9,8,10,7,11,13,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NCC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s6s8;s2s9;s8;s1s3s11;s10;s12;s14s15;s2;s7;s9;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.571771 0.000000 2.245611 2.966915 0.000000 5.644312 6.910327 7.664305 0.000000 4.063452 5.259906 5.993311 2.158276 0.000000 4.435772 5.860940 6.462564 1.219721 1.223261 0.000000 1.482127 3.673082 3.490079 4.221816 2.619661 3.005519 0.000000 2.421496 4.690399 4.423752 3.603583 2.814022 2.530195 1.511311 0.000000 2.362861 2.482575 3.523379 4.543796 2.868520 3.426376 1.509334 2.530828 0.000000 3.753824 5.633059 5.784233 2.311933 2.321366 1.477683 2.556763 1.409384 3.290003 0.000000 2.330092 1.349681 2.506460 5.876806 4.184789 4.751634 2.332114 3.423186 1.345205 4.442050 0.000000 2.678416 5.148623 4.323914 4.727250 4.210490 3.792878 2.517152 1.402760 3.477588 2.415636 3.976421 0.000000 1.404738 2.428844 1.192385 6.507604 4.826163 5.308609 2.370895 3.416921 2.350162 4.718265 1.518320 3.591051 0.000000 4.852398 6.760278 6.801163 2.688845 3.563565 2.460386 3.847305 2.448465 4.562801 1.408560 5.625996 2.795142 5.822137 0.000000 4.065455 6.352861 5.601004 4.919446 4.995730 4.266949 3.809545 2.434614 4.689789 2.790767 5.255786 1.395598 4.941466 2.415439 0.000000 4.975989 7.070249 6.723414 4.080590 4.740030 3.749394 4.333833 2.822796 5.136805 2.425059 5.964768 2.425193 5.913111 1.391914 1.400791 0.000000 4.702522 1.458629 4.417606 6.805097 5.302107 5.917568 4.398987 5.304404 2.938336 5.950034 2.376645 5.954606 3.762276 7.050109 7.045733 7.535822 0.000000 2.064935 4.358710 4.100151 4.103533 2.266086 2.920613 1.118777 2.195789 2.204059 2.870500 3.070416 3.308973 3.061367 4.213489 4.511888 4.878736 5.003585 0.000000 3.383727 2.982751 4.563878 3.995864 2.446895 3.034399 2.254358 2.963548 1.076064 3.268377 2.198053 4.080287 3.408238 4.510807 5.121045 5.300636 2.900907 2.708742 0.000000 2.240652 4.833226 3.490948 5.706197 4.897524 4.683619 2.701149 2.159359 3.605476 3.409037 3.733718 1.096908 2.993726 3.891960 2.164545 3.419348 5.855321 3.540840 4.420825 0.000000 5.845329 7.575460 7.827191 2.342675 3.857032 2.640229 4.723386 3.435798 5.330171 2.168384 6.483465 3.892246 6.806300 1.097197 3.416226 2.168002 7.709075 4.958278 5.094528 4.989052 0.000000 4.656482 6.925041 5.894600 5.986401 6.070286 5.359276 4.674379 3.420413 5.530937 3.883195 5.910118 2.157617 5.428075 3.405370 1.092446 2.164094 7.710436 5.413531 6.045217 2.487825 4.320120 0.000000 6.026557 8.065302 7.703814 4.729123 5.690259 4.615764 5.424428 3.913447 6.194486 3.415245 7.003652 3.413507 6.943500 2.155899 2.165283 1.090659 8.491783 5.950815 6.311083 4.319527 2.498272 2.494589 0.000000 5.528415 1.991484 4.841082 7.886332 6.392880 7.013361 5.399779 6.315806 3.982844 7.013142 3.218835 6.857620 4.419036 8.078394 7.935777 8.492142 1.098279 6.010312 3.999158 6.657106 8.748871 8.521129 9.424034 0.000000 4.863956 2.102629 4.856276 6.507435 4.875855 5.657209 4.382420 5.424638 2.933274 5.943637 2.679474 6.286460 4.096002 7.143693 7.422422 7.802220 1.093991 4.758683 2.692844 6.277653 7.723653 8.188971 8.791237 1.810527 0.000000 4.890137 2.102032 4.871420 6.320637 5.114200 5.533068 4.399686 5.014535 2.938972 5.510115 2.688275 5.628843 4.113479 6.471813 6.566508 6.944952 1.093352 5.123620 2.706724 5.666415 7.074415 7.236148 7.836092 1.810931 1.813321 0.000000 0.7358082 0.3298179 0.2640495 -14.23844 -10.03501 -9.99261 -9.99146 -9.98401 -9.96704 -9.96264 -9.94480 -9.94113 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82261 -18.81274 -18.81225 -18.80719 -18.76853 -14.23844 -10.03501 -9.99261 -9.99146 -9.98401 -9.96704 -9.96264 -9.94480 -9.94113 -9.93891 -9.93522 -9.93083 -1.18974 -1.03665 -1.01850 -1.01200 -0.96785 -0.83778 -0.76298 -0.75665 -0.73657 -0.68990 -0.66584 -0.64200 -0.58516 -0.56570 -0.55073 -0.52880 -0.51961 -0.51753 -0.48998 -0.47774 -0.47136 -0.45453 -0.44295 -0.43739 -0.42707 -0.41976 -0.41654 -0.40337 -0.39077 -0.37813 -0.36208 -0.35888 -0.34373 -0.32968 -0.32340 -0.31252 -0.29339 -0.27835 -0.27270 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0.00033 -0.00392 0.00870 -0.00153 -0.00001 0.00106 0.03600 0.02802 0.01684 -0.00025 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85921 0.95340 0.90585 1.02986 1.18171 1.20387 0.20233 0.37949 0.40062 1.13230 0.85936 0.94983 0.88115 1.15397 1.18969 1.10425 0.33306 0.34296 0.25466 1.13246 0.85917 0.98009 0.82372 1.16128 1.07349 1.17309 0.29075 0.28404 0.36520 1.13260 0.85892 0.98245 0.90882 1.00604 1.30416 1.03928 0.22712 0.38375 0.33098 1.13257 0.85895 0.97834 0.91766 1.05535 1.25645 1.04734 0.23829 0.36505 0.34083 1.15950 0.83051 0.90045 0.56663 0.96967 1.03341 0.98045 0.07582 0.19434 0.25560 1.17441 0.81390 0.74285 0.66444 0.83059 0.83386 0.90395 0.00179 0.10038 0.16437 1.17437 0.81385 0.76167 0.36372 0.88739 0.93469 0.77923 -0.12525 -0.09438 0.15287 1.17427 0.81411 0.74537 0.50374 0.89040 0.88712 0.86961 0.06475 0.19332 0.14850 1.17432 0.81382 0.75914 0.41451 0.94770 0.77563 0.87349 -0.08957 0.00392 0.18996 1.17435 0.81405 0.76855 0.30949 0.86260 0.87932 0.83418 0.05390 0.11028 0.08641 1.17435 0.81400 0.75325 0.56529 0.93912 0.91374 0.77643 0.13077 0.03495 0.20600 1.17454 0.81389 0.80261 0.23352 0.80984 0.84299 0.83428 0.08871 0.13460 0.15846 1.17437 0.81400 0.75558 0.55877 0.92029 0.94023 0.76234 0.15322 0.07582 0.20715 1.17441 0.81406 0.76029 0.53047 0.90290 0.95725 0.74944 -0.01058 0.14973 0.19968 1.17438 0.81412 0.75602 0.53148 0.92481 0.92386 0.77615 0.09434 -0.00384 0.21543 1.17434 0.81426 0.75358 0.68458 0.99157 0.84056 0.81674 0.21281 0.11929 0.11547 0.49851 0.20822 0.51262 0.19464 0.50712 0.20186 0.50549 0.21013 0.51526 0.23840 0.51562 0.23778 0.51256 0.23363 0.51503 0.25132 0.51574 0.25489 -2.5461 0.3258 3.6982 4.5017 -104.2013 -97.9231 -94.1195 -24.0939 10.2846 0.5157 -5.4534 0.8248 4.6285 -24.0939 10.2846 0.5157 -70.3798 20.7057 -25.4058 -1.8730 -19.6819 27.5482 12.1364 -29.2127 -2.8142 -12.6600 -3517.0582 -1270.8436 -543.1167 -229.7657 43.5965 -75.6337 131.1217 12.2996 115.9008 -814.9747 -613.6830 -315.6447 62.0874 14.7019 -16.1898 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 0 226.12139999999988 AuxInfo=1/0/N:17,15,16,12,14,9,8,10,7,11,13,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NCC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s6s8;s2s9;s8;s1s3s11;s10;s12;s14s15;s2;s7;s9;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.623814 0.000000 2.342530 2.945990 0.000000 5.677924 7.402756 7.891841 0.000000 4.177362 5.356147 6.149347 2.275497 0.000000 4.468180 6.143074 6.632758 1.288748 1.297360 0.000000 1.492873 3.712942 3.567759 4.326593 2.720925 3.070222 0.000000 2.461387 4.773883 4.570688 3.672024 2.867134 2.538908 1.533967 0.000000 2.385947 2.507001 3.559999 4.927822 2.953565 3.654828 1.522007 2.569986 0.000000 3.794169 5.841667 5.961060 2.383369 2.387458 1.482205 2.617704 1.424849 3.449992 0.000000 2.347840 1.373979 2.491875 6.265301 4.288331 4.982816 2.351434 3.487864 1.364562 4.615571 0.000000 2.749135 5.150811 4.486187 4.791568 4.269225 3.801518 2.542136 1.416994 3.450547 2.418924 3.972283 0.000000 1.432404 2.448492 1.236735 6.705009 4.930604 5.434411 2.387124 3.489444 2.355354 4.835069 1.498811 3.656644 0.000000 4.907969 6.984840 7.006751 2.743841 3.617105 2.458162 3.918316 2.488184 4.721073 1.415939 5.809855 2.818518 5.959095 0.000000 4.139263 6.397756 5.785473 4.986426 5.058640 4.278113 3.856360 2.468729 4.705667 2.797793 5.294294 1.410524 5.032031 2.434477 0.000000 5.048212 7.223342 6.933312 4.143995 4.803539 3.759890 4.403547 2.870635 5.236428 2.437702 6.092547 2.452174 6.041018 1.405089 1.414930 0.000000 4.746889 1.472887 4.411041 7.404724 5.352646 6.232588 4.421861 5.353725 2.945046 6.154271 2.406149 5.901602 3.782904 7.266776 7.034336 7.654152 0.000000 2.095662 4.367827 4.180032 3.991439 2.323908 2.842179 1.103727 2.185807 2.175425 2.838542 3.061981 3.366312 3.072925 4.208090 4.575625 4.919152 4.988191 0.000000 3.422116 2.991663 4.599961 4.543117 2.524812 3.358754 2.286029 3.003439 1.087741 3.467893 2.221801 4.036261 3.421177 4.699824 5.119428 5.402591 2.877887 2.694102 0.000000 2.321237 4.737739 3.634449 5.761277 4.954258 4.689955 2.702504 2.160237 3.507173 3.408722 3.640379 1.092562 3.019815 3.910370 2.174540 3.441084 5.701763 3.617813 4.303706 0.000000 5.878638 7.838394 8.023797 2.368011 3.881253 2.616169 4.780200 3.460719 5.508894 2.163824 6.690151 3.910908 6.938683 1.093073 3.439676 2.188320 7.986387 4.914010 5.325208 5.002543 0.000000 4.729260 6.909003 6.064280 6.055123 6.132898 5.373046 4.711863 3.451631 5.507966 3.892700 5.900672 2.169761 5.497328 3.428786 1.094969 2.180651 7.627670 5.492214 5.996986 2.497158 4.353052 0.000000 6.101290 8.228121 7.922053 4.788609 5.751701 4.627696 5.497693 3.964905 6.299869 3.431682 7.138645 3.445954 7.077710 2.170177 2.185531 1.094273 8.620601 5.995394 6.419472 4.348286 2.528809 2.521477 0.000000 5.627872 2.057533 4.899733 8.489437 6.436452 7.326760 5.454882 6.392572 4.011119 7.228730 3.290367 6.840210 4.505964 8.308383 7.952005 8.630367 1.098473 6.026322 3.973132 6.548934 9.036122 8.465916 9.571612 0.000000 4.910866 2.128940 4.864271 7.042432 4.892501 5.929696 4.396586 5.452259 2.930117 6.108821 2.712590 6.234564 4.120628 7.315502 7.404580 7.890915 1.106502 4.731014 2.651714 6.149481 7.944647 8.114031 8.888016 1.809751 0.000000 4.908795 2.129609 4.874158 6.985917 5.129334 5.859097 4.395031 5.030674 2.923378 5.705548 2.711669 5.519120 4.124543 6.682107 6.502318 7.034046 1.106783 5.076927 2.655806 5.444607 7.364628 7.090312 7.938026 1.809750 1.811356 0.000000 0.7449993 0.3055308 0.2526211 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6555 LenP2D= 21985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.59D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -853.870846311801 -853.872710004540 -0.001863692739 -851.476142536236 2.396567468304 -853.970976292560 -2.494833756324 -854.145976807223 -0.175000514663 -853.953015772271 0.192961034952 -854.217346187626 -0.264330415355 -854.260449032904 -0.043102845278 -854.263860705742 -0.003411672838 -854.265208286201 -0.001347580459 -854.265235781724 -0.000027495523 -854.265237225493 -0.000001443770 -854.265192196175 0.000045029318 -854.265183561694 0.000008634481 -854.265193445879 -0.000009884185 -854.265193756360 -0.000000310481 -854.265193760993 -0.000000004633 -854.265193825795 -0.000000064802 -854.265193833026 -0.000000007231 -854.265193833319 -0.000000000293 -854.265193833358 -0.000000000039 -854.265193833364 -0.000000000005 -854.265193833 22 8.516009087385e+02 -4.370006139063e+03 1.478434969725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00170425e+00 1.28166316e-01 1.45497185e+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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013164366 -0.000256650 -0.007397612 0.008588708 0.002555363 0.002556943 0.062717669 0.042466492 -0.012165797 -0.081069239 -0.037701902 0.032209539 0.074350052 -0.050572907 -0.031663331 0.001030675 0.070451783 0.001336679 0.007167729 -0.003134707 -0.018737864 0.002006762 -0.010478060 -0.004017450 -0.010326685 -0.008169031 -0.000843241 -0.006279499 0.014146729 0.002533821 0.009191373 0.018761705 -0.016518137 0.010142683 0.007858922 -0.002782188 -0.047076449 -0.041240414 0.018900785 -0.010161060 -0.011569615 0.003679632 -0.000671595 0.011129932 0.001156205 -0.008150292 0.006340630 0.002804893 0.014837478 0.005974062 0.001195104 -0.000269029 0.004198901 0.010524965 -0.001221055 -0.006187655 0.006080823 -0.002822321 -0.002845728 0.000239642 0.002817117 0.000065690 -0.001042508 0.000323362 0.001757620 -0.000164752 -0.002431088 0.000825401 0.000698628 -0.001705916 -0.006193381 0.006071451 -0.002074835 -0.007518032 -0.000670166 -0.005750180 -0.000665147 0.006013934 0.081069239 0.021662164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.287146875472 -854.287204012838 -0.000057137366 -854.287199735820 0.000004277018 -854.287205207213 -0.000005471392 -854.287205150762 0.000000056451 -854.287205373935 -0.000000223173 -854.287205520577 -0.000000146642 -854.287205523705 -0.000000003127 -854.287205523721 -0.000000000016 -854.287205523759 -0.000000000038 -854.287205523753 0.000000000006 -854.287205524 11 8.505137186272e+02 -4.327513641614e+03 1.457916906800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824096 -18.817705 -18.817397 -18.816646 -18.772996 -14.228196 -10.041037 -10.001102 -9.996115 -9.995500 -9.972075 -9.970092 -9.951677 -9.948773 -9.946843 -9.942914 -9.938475 -1.126721 -1.021665 -0.999823 -0.970607 -0.955879 -0.834915 -0.760572 -0.755742 -0.736901 -0.688674 -0.664805 -0.643981 -0.588898 -0.567767 -0.554050 -0.528106 -0.514921 -0.491580 -0.487716 -0.473741 -0.469921 -0.451339 -0.437695 -0.435771 -0.424339 -0.422471 -0.419626 -0.404227 -0.386770 -0.377293 -0.363559 -0.360254 -0.348221 -0.328427 -0.324209 -0.313460 -0.286846 -0.275541 -0.274583 -0.273702 -0.260591 -0.251683 -0.240720 -0.228905 -0.153727 -0.091930 -0.076981 -0.065691 0.014967 0.020816 0.031359 0.042086 0.060322 0.072070 0.083050 0.103152 0.105312 0.117068 0.122570 0.130863 0.132829 0.142404 0.145930 0.149623 0.166808 0.169893 0.182281 0.197123 0.205366 0.210096 0.216834 0.226596 0.229610 0.233147 0.241920 0.248709 0.263661 0.272405 0.276800 0.291848 0.299793 0.306700 0.318707 0.322978 0.334012 0.338687 0.353530 0.354974 0.360919 0.370618 0.379183 0.380846 0.393960 0.411630 0.418638 0.431900 0.442160 0.450937 0.465566 0.466304 0.472355 0.479797 0.492118 0.501988 0.528238 0.543346 0.571250 0.581694 0.585882 0.600678 0.619785 0.627428 0.661474 0.670357 0.684854 0.692162 0.721354 0.732742 0.750070 0.764501 0.781191 0.791204 0.804378 0.813022 0.832695 0.860304 0.875026 0.888634 0.911414 0.933021 0.941834 0.957879 0.975727 0.987554 0.998858 1.032203 1.043765 1.046987 1.077288 1.113529 1.122317 1.146574 1.184487 1.219028 1.268432 1.298447 1.336372 1.365881 1.443298 1.566193 1.665654 1.712252 1.732893 1.755587 22.232363 22.349926 22.478378 22.493566 22.515220 22.539235 22.580115 22.628388 22.650557 22.679252 22.740409 31.325556 41.438854 41.501324 41.519651 41.535443 41.541603 29.116272 29.115755 29.116638 29.116478 29.116730 22.046817 15.956075 15.958068 15.955184 15.953926 15.954765 15.958088 15.953939 15.955438 15.955518 15.954141 15.954093 2.493366 2.415870 2.596905 2.815467 2.714975 1.605550 1.789038 1.874726 1.689176 1.730524 1.799170 1.840176 1.600720 1.684715 1.731514 1.858183 1.841463 1.732343 1.775479 1.471531 2.033511 1.621339 1.445404 1.479339 1.532664 1.394406 1.596423 1.463732 1.462170 2.114815 1.222485 1.469662 1.459096 2.181627 1.707672 2.188792 2.429291 1.952265 1.874429 1.908016 1.815842 2.456319 2.434216 1.814531 2.493437 1.939043 1.565248 1.762189 2.095903 2.154947 2.371721 2.773864 1.766455 1.391564 2.020640 1.558257 1.219472 1.453978 1.513829 2.031570 1.657275 1.805079 1.340772 1.943928 2.324279 1.793669 1.729307 2.343518 1.878652 1.478226 1.838875 1.257546 1.334062 1.595431 1.454202 1.508230 1.909907 1.705856 1.616421 1.876228 1.649655 1.530857 2.160442 1.706035 1.752271 1.948319 1.976930 1.753431 1.739901 1.594455 1.821708 2.302243 1.685306 1.708565 2.143673 1.916244 1.999411 1.878006 2.200457 2.317208 2.009836 2.339006 1.935357 2.443616 2.581864 2.448251 2.087299 3.265395 1.982841 2.303095 2.648157 1.944670 2.453474 2.367649 2.755936 2.506123 2.348279 2.574163 2.636603 2.679324 2.614948 2.431815 2.677695 2.604811 2.597462 2.691990 2.839565 2.759313 2.789894 2.881335 2.721969 2.818402 2.943923 2.972864 2.938627 2.622992 2.833280 2.597250 2.835462 2.888453 2.685804 2.977657 3.022563 2.728141 2.965691 2.758123 3.271393 3.600020 2.991737 4.893660 5.078662 5.338785 5.375287 5.333797 57.411269 57.405451 57.392472 57.405871 57.396231 57.403892 57.403777 57.395733 57.395165 57.394118 57.384146 80.066847 105.851423 105.845515 105.844075 105.839631 105.839625 8.505137186272D+02 PT3054.400S 2018-04-15T15:06:24.000+02:00 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 O O O O O N C C C C C C C C C C C H H H H H H H H H -0.248784 -0.201239 -0.143290 -0.174120 -0.190829 0.033636 -0.230543 0.351861 -0.291184 0.137093 0.106870 -0.307913 0.106566 -0.361748 -0.227644 -0.206756 -0.523186 0.293279 0.292745 0.291017 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0.45094 0.46557 0.46630 0.47235 0.47980 0.49212 0.50199 0.52824 0.54335 0.57125 0.58169 0.58588 0.60068 0.61979 0.62743 0.66147 0.67036 0.68485 0.69216 0.72135 0.73274 0.75007 0.76450 0.78119 0.79120 0.80438 0.81302 0.83270 0.86030 0.87503 0.88863 0.91141 0.93302 0.94183 0.95788 0.97573 0.98755 0.99886 1.03220 1.04377 1.04699 1.07729 1.11353 1.12232 1.14657 1.18449 1.21903 1.26843 1.29845 1.33637 1.36588 1.44330 1.56619 1.66565 1.71225 1.73289 1.75559 22.23236 22.34993 22.47838 22.49357 22.51522 22.53923 22.58011 22.62839 22.65056 22.67925 22.74041 31.32556 41.43885 41.50132 41.51965 41.53544 41.54160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82410 -18.81771 -18.81740 -18.81665 -18.77300 -14.22820 -10.04104 -10.00110 -9.99612 -9.99550 -9.97207 -9.97009 -9.95168 -9.94877 -9.94684 -9.94291 -9.93847 -1.12672 -1.02167 -0.99982 -0.97061 -0.95588 -0.83491 -0.76057 -0.75574 -0.73690 -0.68867 -0.66481 -0.64398 -0.58890 -0.56777 -0.55405 -0.52811 -0.51492 -0.49158 -0.48772 -0.47374 -0.46992 -0.45134 -0.43769 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H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13248 0.85918 0.95634 0.91763 1.01291 1.18146 1.19720 0.20792 0.38442 0.40054 1.13235 0.85933 0.95149 0.89129 1.13710 1.20461 1.08578 0.33040 0.36674 0.25087 1.13256 0.85909 0.98369 0.84915 1.12861 1.06109 1.17821 0.29440 0.31243 0.37613 1.13277 0.85881 0.99230 0.93120 0.94309 1.30529 1.03633 0.21734 0.41057 0.36451 1.13274 0.85885 0.98775 0.93855 1.02423 1.22120 1.04721 0.24745 0.37712 0.37784 1.15967 0.83046 0.89396 0.65743 0.94106 1.00442 0.96083 0.04370 0.17846 0.31501 1.17443 0.81392 0.74257 0.67169 0.83344 0.84537 0.88000 0.00294 0.12282 0.14375 1.17441 0.81389 0.75958 0.39289 0.87843 0.92473 0.77409 -0.15593 -0.09421 0.17004 1.17433 0.81413 0.74740 0.52104 0.88033 0.86852 0.86900 0.05201 0.19918 0.16199 1.17437 0.81385 0.76018 0.43179 0.94613 0.76524 0.86318 -0.10649 -0.03076 0.20615 1.17438 0.81408 0.76935 0.31417 0.84885 0.87226 0.83918 0.04874 0.11576 0.06719 1.17438 0.81402 0.75427 0.57088 0.94124 0.90832 0.76514 0.14429 0.02890 0.20742 1.17461 0.81392 0.80178 0.25563 0.79913 0.81994 0.83321 0.07862 0.13844 0.16073 1.17439 0.81401 0.75684 0.56449 0.92437 0.93342 0.75552 0.13920 0.07152 0.21359 1.17444 0.81409 0.76052 0.53883 0.90158 0.95230 0.74044 -0.01536 0.14471 0.21136 1.17441 0.81414 0.75618 0.54490 0.92595 0.91664 0.76558 0.08122 0.01010 0.22393 1.17436 0.81430 0.75059 0.69079 0.98615 0.85436 0.79318 0.21826 0.13136 0.10860 0.50450 0.20659 0.50624 0.19659 0.50971 0.20814 0.50626 0.20753 0.51355 0.24162 0.51336 0.23972 0.51198 0.23290 0.51039 0.25777 0.51073 0.26237 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 O O O O O N C C C C C C C C C C C H H H H H H H H H -0.250069 -0.209960 -0.175356 -0.192206 -0.212934 0.015013 -0.230929 0.362065 -0.287921 0.176353 0.136040 -0.308852 0.123991 -0.347346 -0.222918 -0.213050 -0.521962 0.288905 0.297168 0.282148 0.286213 0.244829 0.246917 0.255112 0.231847 0.226902 0.00000 -1.00585276e+00 3.39750688e-01 1.73900859e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5566 0.8636 4.4201 5.1788 -106.1759 -98.0891 -94.5557 -24.8628 9.9152 0.8509 -6.5690 1.5179 5.0512 -24.8628 9.9152 0.8509 -69.2598 29.5589 -13.2196 2.5998 -12.0444 46.9916 12.6716 -30.3584 3.1324 -8.2483 -3820.2675 -1252.4762 -546.4010 -272.0963 37.4804 -86.9010 107.8872 15.0005 85.4523 -857.1474 -649.8449 -309.9312 34.6187 -4.2264 -21.3016 0 -854.2872055 4.321E-9 6.562E-5 -4.8839174,1.1284869,3.7554305,-18.4848984,7.3716796,0.6326228 C01 [X(C11H9N1O5)] -1.0058528 0.3397507 1.7390086 @ 0.000093150 0.000040243 0.000041446 0.000017942 0.000003407 0.000023560 0.000033108 0.000007502 -0.000068474 0.000061946 0.000095965 -0.000024421 -0.000126021 0.000086513 -0.000027951 0.000040709 -0.000225308 0.000062749 0.000012055 0.000007547 0.000108933 0.000071155 -0.000140389 -0.000076773 -0.000031109 0.000001955 -0.000001703 -0.000029287 0.000238695 -0.000047575 0.000001262 0.000010404 -0.000108528 -0.000010481 0.000021717 0.000014688 -0.000175484 0.000006606 0.000142808 -0.000010187 -0.000157818 0.000013817 -0.000050666 -0.000063267 0.000003571 0.000074182 0.000089583 0.000000088 -0.000023968 -0.000053363 0.000020686 -0.000015158 -0.000000587 -0.000043355 0.000004795 0.000025308 -0.000023508 0.000025235 0.000013291 0.000009011 0.000004220 0.000005733 -0.000006154 0.000015803 -0.000000076 0.000008810 0.000007700 -0.000000362 0.000004423 -0.000002132 -0.000010061 -0.000006851 -0.000003099 0.000015518 0.000001257 0.000014332 -0.000018756 -0.000020554 226.12139999999988 AuxInfo=1/0/N:17,15,16,12,14,9,8,10,7,11,13,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NCC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s6s8;s2s9;s8;s1s3s11;s10;s12;s14s15;s2;s7;s9;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000287243 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:17,15,16,12,14,9,8,10,7,11,13,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NCC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s6s8;s2s9;s8;s1s3s11;s10;s12;s14s15;s2;s7;s9;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31117.inp" -scrdir="/scratch/" chk=000287243-Freq.chk nprocshared=4 mem=3GB #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 000287243 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000285 0.000089 0.023346 0.006355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.527927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.7957986096 188 444 188 61 61 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 26 26 26 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 0 226.12139999999988 AuxInfo=1/0/N:17,15,16,12,14,9,8,10,7,11,13,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NCC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s6s8;s2s9;s8;s1s3s11;s10;s12;s14s15;s2;s7;s9;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.623815 0.000000 2.342530 2.945991 0.000000 5.677925 7.402757 7.891841 0.000000 4.177362 5.356147 6.149347 2.275497 0.000000 4.468179 6.143075 6.632757 1.288748 1.297360 0.000000 1.492872 3.712942 3.567758 4.326594 2.720926 3.070222 0.000000 2.461387 4.773883 4.570688 3.672024 2.867134 2.538909 1.533968 0.000000 2.385947 2.507001 3.559999 4.927822 2.953565 3.654827 1.522007 2.569986 0.000000 3.794169 5.841667 5.961060 2.383370 2.387458 1.482205 2.617704 1.424848 3.449991 0.000000 2.347840 1.373979 2.491875 6.265302 4.288331 4.982816 2.351434 3.487865 1.364562 4.615570 0.000000 2.749135 5.150811 4.486186 4.791569 4.269225 3.801519 2.542136 1.416994 3.450547 2.418925 3.972283 0.000000 1.432403 2.448492 1.236735 6.705009 4.930603 5.434411 2.387122 3.489444 2.355353 4.835068 1.498811 3.656643 0.000000 4.907969 6.984840 7.006751 2.743841 3.617105 2.458163 3.918316 2.488183 4.721072 1.415939 5.809855 2.818518 5.959094 0.000000 4.139262 6.397756 5.785473 4.986426 5.058640 4.278113 3.856360 2.468728 4.705667 2.797793 5.294294 1.410524 5.032030 2.434476 0.000000 5.048212 7.223342 6.933312 4.143996 4.803540 3.759890 4.403547 2.870635 5.236428 2.437703 6.092548 2.452174 6.041018 1.405089 1.414931 0.000000 4.746888 1.472887 4.411041 7.404725 5.352646 6.232588 4.421861 5.353726 2.945046 6.154271 2.406149 5.901602 3.782903 7.266776 7.034335 7.654153 0.000000 2.095662 4.367828 4.180032 3.991440 2.323909 2.842179 1.103727 2.185808 2.175425 2.838541 3.061982 3.366313 3.072925 4.208089 4.575624 4.919152 4.988192 0.000000 3.422116 2.991662 4.599960 4.543117 2.524813 3.358754 2.286029 3.003439 1.087741 3.467893 2.221801 4.036261 3.421176 4.699824 5.119428 5.402592 2.877887 2.694103 0.000000 2.321236 4.737739 3.634449 5.761277 4.954258 4.689955 2.702504 2.160237 3.507172 3.408723 3.640380 1.092562 3.019814 3.910370 2.174541 3.441085 5.701762 3.617813 4.303706 0.000000 5.878638 7.838394 8.023797 2.368011 3.881253 2.616169 4.780201 3.460719 5.508894 2.163824 6.690152 3.910909 6.938683 1.093074 3.439676 2.188321 7.986388 4.914010 5.325209 5.002544 0.000000 4.729260 6.909003 6.064280 6.055123 6.132898 5.373047 4.711863 3.451631 5.507966 3.892700 5.900672 2.169761 5.497328 3.428785 1.094970 2.180651 7.627670 5.492214 5.996986 2.497159 4.353053 0.000000 6.101290 8.228121 7.922053 4.788609 5.751701 4.627696 5.497693 3.964904 6.299868 3.431682 7.138645 3.445955 7.077709 2.170176 2.185531 1.094272 8.620601 5.995394 6.419472 4.348286 2.528809 2.521477 0.000000 5.627872 2.057532 4.899733 8.489437 6.436452 7.326760 5.454882 6.392572 4.011119 7.228729 3.290366 6.840210 4.505963 8.308383 7.952005 8.630368 1.098473 6.026322 3.973131 6.548934 9.036122 8.465916 9.571612 0.000000 4.910866 2.128940 4.864272 7.042432 4.892501 5.929695 4.396586 5.452260 2.930118 6.108820 2.712590 6.234564 4.120628 7.315502 7.404580 7.890915 1.106502 4.731015 2.651714 6.149482 7.944647 8.114031 8.888016 1.809751 0.000000 4.908795 2.129609 4.874158 6.985917 5.129334 5.859097 4.395031 5.030674 2.923378 5.705548 2.711669 5.519120 4.124542 6.682107 6.502317 7.034046 1.106783 5.076928 2.655806 5.444607 7.364628 7.090312 7.938025 1.809750 1.811357 0.000000 C11H9NO5 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 0 226.12139999999988 AuxInfo=1/0/N:17,15,16,12,14,9,8,10,7,11,13,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NCC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s6s8;s2s9;s8;s1s3s11;s10;s12;s14s15;s2;s7;s9;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7449993 0.3055308 0.2526210 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= 7260 NPrTT= 38059 LenC2= 6555 LenP2D= 21985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.59D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -853.876471425076 -853.881764521886 -0.005293096810 -851.514468870882 2.367295651004 -853.951917174454 -2.437448303572 -854.074937913558 -0.123020739104 -854.092143778682 -0.017205865124 -854.213238055485 -0.121094276802 -854.262219942512 -0.048981887028 -854.284829516532 -0.022609574020 -854.286957473666 -0.002127957134 -854.287281791842 -0.000324318176 -854.287317601262 -0.000035809420 -854.287336345346 -0.000018744084 -854.287345862180 -0.000009516835 -854.287360421230 -0.000014559050 -854.287367809682 -0.000007388452 -854.287231482473 0.000136327209 -854.287229854975 0.000001627498 -854.287231814280 -0.000001959304 -854.287231922578 -0.000000108298 -854.287232032629 -0.000000110051 -854.287232038836 -0.000000006207 -854.287232039513 -0.000000000677 -854.287232039553 -0.000000000040 -854.287232039566 -0.000000000013 -854.287232040 25 8.505135217609e+02 -4.327513028982e+03 1.457916476572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207682. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.56D-15 1.23D-09 XBig12= 5.42D+02 1.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.56D-15 1.23D-09 XBig12= 6.97D+02 9.77D+00. 78 vectors produced by pass 2 Test12= 9.56D-15 1.23D-09 XBig12= 1.26D+00 1.15D-01. 78 vectors produced by pass 3 Test12= 9.56D-15 1.23D-09 XBig12= 1.26D-03 2.99D-03. 67 vectors produced by pass 4 Test12= 9.56D-15 1.23D-09 XBig12= 2.74D-07 3.92D-05. 17 vectors produced by pass 5 Test12= 9.56D-15 1.23D-09 XBig12= 2.19D-11 6.02D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.23D-09 XBig12= 6.55D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.008 7.277 150.915 -7.943 9.867 87.450 435.690 55.173 325.544 -25.911 35.634 148.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1403.100S 2018-04-15T15:12:22.000+02:00 -18.82410 -18.81770 -18.81741 -18.81667 -18.77299 -14.22821 -10.04104 -10.00110 -9.99611 -9.99552 -9.97209 -9.97009 -9.95168 -9.94878 -9.94685 -9.94292 -9.93847 -1.12673 -1.02166 -0.99982 -0.97062 -0.95588 -0.83492 -0.76057 -0.75575 -0.73690 -0.68868 -0.66481 -0.64398 -0.58890 -0.56777 -0.55405 -0.52811 -0.51492 -0.49158 -0.48772 -0.47374 -0.46993 -0.45134 -0.43769 -0.43577 -0.42434 -0.42247 -0.41963 -0.40422 -0.38677 -0.37729 -0.36357 -0.36026 -0.34823 -0.32843 -0.32421 -0.31346 -0.28686 -0.27555 -0.27460 -0.27371 -0.26060 -0.25169 -0.24072 -0.22890 -0.15373 -0.09193 -0.07699 -0.06570 0.01497 0.02081 0.03135 0.04208 0.06032 0.07207 0.08303 0.10314 0.10530 0.11707 0.12256 0.13084 0.13282 0.14240 0.14593 0.14961 0.16680 0.16990 0.18225 0.19712 0.20535 0.21010 0.21683 0.22659 0.22960 0.23308 0.24188 0.24871 0.26364 0.27236 0.27680 0.29184 0.29979 0.30666 0.31870 0.32299 0.33400 0.33868 0.35350 0.35495 0.36089 0.37058 0.37918 0.38083 0.39394 0.41160 0.41862 0.43190 0.44214 0.45091 0.46556 0.46632 0.47234 0.47979 0.49210 0.50201 0.52824 0.54334 0.57122 0.58169 0.58589 0.60067 0.61979 0.62743 0.66147 0.67040 0.68485 0.69216 0.72131 0.73274 0.75006 0.76451 0.78120 0.79123 0.80435 0.81301 0.83270 0.86029 0.87503 0.88863 0.91141 0.93301 0.94182 0.95786 0.97571 0.98754 0.99885 1.03221 1.04376 1.04699 1.07729 1.11349 1.12231 1.14653 1.18449 1.21900 1.26846 1.29843 1.33635 1.36590 1.44330 1.56619 1.66565 1.71226 1.73288 1.75559 22.23236 22.34993 22.47838 22.49356 22.51522 22.53923 22.58011 22.62838 22.65055 22.67926 22.74040 31.32554 41.43884 41.50132 41.51965 41.53543 41.54160 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 O O O O O N C C C C C C C C C C C H H H H H H H H H -0.250097 -0.209946 -0.175313 -0.192193 -0.212888 0.015044 -0.230423 0.361904 -0.288161 0.176259 0.135946 -0.308989 0.123889 -0.347312 -0.222885 -0.213078 -0.521902 0.288838 0.297275 0.282225 0.286213 0.244820 0.246948 0.255102 0.231834 0.226891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N C C C C C C C C C C C -0.250097 -0.209946 -0.175313 -0.192193 -0.212888 0.015044 0.058415 0.361904 0.009114 0.176259 0.135946 -0.026764 0.123889 -0.061100 0.021935 0.033869 0.191925 0.00000 -9.32106070e-01 -1.35077417e-01 1.80667618e+00 1.98007942e+02 7.27732613e+00 1.50915311e+02 -7.94264580e+00 9.86734087e+00 8.74497990e+01 -3.7011 -0.0009 -0.0006 -0.0005 3.8852 7.6091 32.3932 48.2039 76.0872 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 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 32.3615 48.1975 76.0869 86.8205 119.5922 131.6526 177.9129 190.5332 195.2990 231.1206 268.1030 293.4895 315.8447 352.1203 391.8904 423.1698 441.6207 498.4180 531.2397 559.8893 602.9633 618.9244 661.1986 671.0404 717.4918 728.8374 755.1157 771.8929 775.3360 789.8452 811.0209 837.6751 900.9922 903.8930 932.2126 981.8426 1007.1060 1026.7330 1035.2631 1049.3489 1062.6006 1116.6105 1138.5220 1156.8251 1174.7242 1190.4774 1203.2350 1213.3653 1227.6430 1265.7854 1295.6674 1298.8867 1365.7185 1390.7342 1432.1783 1433.5598 1463.9583 1466.6039 1470.2133 1578.9644 1608.1906 1633.5085 1721.4310 2971.3965 3040.4968 3063.9493 3144.2646 3147.7656 3165.6176 3183.4310 3189.1209 3237.0845 7.7658 5.3965 8.1762 6.1640 4.1842 4.1752 1.4933 8.6695 4.6860 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