Gaussian 09 GINC-KIMIK2024 CBGUSER 000243158 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.14389999999992 0 1 AuxInfo=1/0/N:15,13,14,9,10,11,6,7,8,16,12,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s8;s3s4s5;s9;s10;s13s14;s1s4s11;s6;s6;s2;s9;s10;s3;s11;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25811.inp" -scrdir="/scratch/" chk=000243158.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 13 13 14 14 15 16 6 8 19 8 12 22 12 16 12 27 28 7 17 18 9 10 11 13 20 14 21 16 23 15 24 15 25 26 1.2074 1.4909 1.4252 1.0315 1.4216 1.4393 1.0205 1.3084 1.449 1.4207 1.0138 1.0236 1.5111 1.1181 1.1123 1.4013 1.4024 1.3627 1.3983 1.0887 1.3971 1.0897 1.4675 1.087 1.3981 1.0893 1.3991 1.0899 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 6 8 8 8 12 12 12 12 27 2 2 2 7 7 17 6 6 9 2 2 3 7 7 13 7 7 14 8 8 16 3 3 4 9 9 15 10 10 15 13 13 14 1 1 4 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 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 8 19 19 12 22 22 16 27 28 28 7 17 18 17 18 18 9 10 10 3 11 11 13 20 20 14 21 21 16 23 23 4 5 5 15 24 24 15 25 25 14 26 26 4 11 11 118.8135 111.0396 112.221 116.8956 119.375 120.3182 121.4107 116.0653 113.1278 111.1331 112.849 106.0967 110.967 111.1603 110.051 105.4028 120.022 120.1228 119.8552 116.0036 123.6578 120.1781 119.9596 120.3912 119.6492 119.977 120.2747 119.7464 122.3807 122.5716 115.0463 123.7273 114.227 122.0104 120.1589 119.8488 119.9922 120.1493 119.8496 120.0008 119.8996 120.0812 120.0191 119.2001 125.7027 115.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 8 19 19 19 6 6 19 19 12 12 22 22 8 8 22 22 16 16 12 12 27 27 28 28 2 2 17 17 18 18 6 6 10 10 6 6 9 9 2 2 3 3 7 7 20 20 7 7 21 21 8 8 23 23 9 9 24 24 10 10 25 25 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 12 12 16 16 12 12 12 12 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 7 17 18 7 17 18 3 11 3 11 2 11 2 11 4 5 4 5 3 5 1 11 3 4 3 4 9 10 9 10 9 10 13 20 13 20 14 21 14 21 16 23 16 23 15 24 15 24 15 25 15 25 1 4 1 4 14 26 14 26 13 26 13 26 -80.5733 157.4688 43.4758 51.8057 -70.1522 175.8548 -50.7321 133.8777 177.407 2.0168 -170.2442 5.3175 -11.0065 164.5553 -5.7198 172.1539 -164.7512 13.1225 4.909 -172.8042 177.8852 -3.417 49.5466 -132.5389 179.7386 -2.3469 -110.5 69.4699 8.56 -171.4702 124.9487 -55.0814 -179.8549 0.1067 0.1751 -179.8633 -179.9522 -0.453 0.0178 179.517 170.7559 -8.7951 -4.451 175.998 -0.2157 179.916 179.8224 -0.0458 -0.1709 179.6461 -179.6727 0.1442 -178.1364 3.2634 1.4459 -177.1543 0.0629 -179.8086 179.931 0.0595 0.1308 -179.9977 -179.6859 0.1856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6587 LenP2D= 22083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.40D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00114 0.00320 0.00525 0.00968 0.01279 0.01369 0.01498 0.01760 0.01798 0.01897 0.02055 0.02071 0.02099 0.02106 0.02107 0.02114 0.02116 0.02122 0.02145 0.02191 0.03176 0.04888 0.06190 0.06336 0.09730 0.13119 0.14755 0.15141 0.15657 0.15815 0.15999 0.16000 0.16003 0.16006 0.16048 0.16132 0.21710 0.21870 0.22001 0.22142 0.22836 0.23490 0.23706 0.24064 0.24547 0.24934 0.25166 0.25871 0.31198 0.31907 0.32396 0.32570 0.34794 0.34839 0.34883 0.34908 0.34942 0.35155 0.35424 0.36761 0.39825 0.41185 0.41603 0.41708 0.41875 0.42692 0.43434 0.44273 0.44876 0.45421 0.45518 0.45889 0.45938 0.49496 0.52044 0.62577 0.90954 RFO step: Lambda=-3.01178772D-09. 1 2 3 0.00334430 0.00000471 0.00000000 0.00000172 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.39520 2.80045 2.63640 1.93051 2.66222 2.66848 1.93015 2.49006 2.72080 2.62323 1.92253 1.92378 2.88903 2.09286 2.09198 2.67585 2.68274 2.61580 2.67298 2.07369 2.66744 2.07296 2.78112 2.06510 2.67034 2.07045 2.67536 2.07035 2.07026 2.18091 2.01139 2.00043 2.07568 2.07516 2.09020 2.08731 2.13847 2.01602 2.07910 1.96515 1.92464 1.88175 1.90796 1.90978 1.87207 2.10226 2.10203 2.07890 2.02731 2.18383 2.07115 2.10412 2.08873 2.09033 2.10123 2.08912 2.09282 2.12001 2.10676 2.05639 2.17220 2.01036 2.10036 2.09507 2.09252 2.09559 2.09776 2.09116 2.09427 2.08928 2.09724 2.09666 2.10326 2.14492 2.03427 -1.97369 2.17336 0.13470 0.69779 -1.43835 2.80617 -0.67531 2.51252 2.93382 -0.16153 -3.12813 -0.02964 -0.29487 2.80362 0.04955 -3.11660 -2.78100 0.33603 0.01663 -3.09921 3.08710 -0.09441 0.37876 -2.78630 -3.09944 0.01869 -2.20899 0.93347 -0.06349 3.07897 1.98195 -1.15878 -3.13411 0.01031 0.00663 -3.13213 3.13584 -0.01143 -0.00490 3.13101 3.04251 -0.09246 -0.05178 3.09645 -0.00375 -3.14001 3.13502 -0.00124 0.00028 -3.14086 -3.13562 0.00642 -3.06905 0.11351 0.06610 -3.03453 -0.00095 -3.13857 3.13530 -0.00232 0.00267 3.14029 -3.13938 -0.00175 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00026 -0.00014 -0.00006 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00050 0.00033 0.00029 0.00001 0.00014 0.00003 0.00002 0.00011 0.00000 0.00004 -0.00015 0.00031 0.00007 -0.00010 -0.00014 0.00002 0.00003 -0.00004 0.00002 0.00013 -0.00010 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00462 -0.00461 -0.00484 -0.00182 -0.00181 -0.00204 0.00304 0.00280 0.00024 0.00000 -0.00024 -0.00003 0.00037 0.00059 -0.00002 0.00003 -0.00066 -0.00061 0.00000 -0.00005 -0.00003 0.00005 -0.00051 -0.00046 0.00000 0.00005 0.00045 0.00046 0.00067 0.00068 0.00055 0.00056 0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00007 -0.00004 -0.00006 0.00033 0.00023 0.00009 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00005 0.00004 -0.00002 -0.00010 0.00007 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00017 -0.00015 -0.00016 0.00014 0.00016 0.00015 0.00026 0.00031 -0.00004 0.00000 0.00002 -0.00003 0.00007 0.00002 0.00001 0.00000 -0.00005 -0.00005 -0.00006 -0.00005 0.00010 0.00011 -0.00027 -0.00027 0.00001 0.00000 -0.00007 0.00000 -0.00007 0.00000 -0.00006 0.00001 0.00007 0.00003 0.00001 -0.00004 -0.00006 -0.00001 0.00001 0.00006 0.00004 0.00001 0.00009 0.00006 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00006 -0.00003 -0.00012 -0.00013 -0.00009 -0.00010 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00025 -0.00013 -0.00005 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00007 0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00050 0.00039 0.00034 0.00001 0.00016 0.00001 0.00001 0.00013 0.00001 0.00009 -0.00017 0.00032 0.00006 -0.00011 -0.00011 0.00002 0.00000 -0.00001 0.00001 0.00014 -0.00010 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00479 -0.00476 -0.00500 -0.00168 -0.00165 -0.00189 0.00330 0.00311 0.00019 0.00001 -0.00022 -0.00005 0.00044 0.00061 -0.00001 0.00004 -0.00071 -0.00066 -0.00005 -0.00010 0.00008 0.00017 -0.00077 -0.00073 0.00001 0.00006 0.00038 0.00046 0.00059 0.00067 0.00049 0.00057 0.00010 0.00005 0.00002 -0.00002 -0.00010 -0.00008 -0.00002 0.00000 0.00037 0.00024 0.00017 0.00005 -0.00001 -0.00002 0.00004 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00014 -0.00023 -0.00002 -0.00011 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 2.39520 2.80020 2.63627 1.93046 2.66221 2.66848 1.93013 2.49003 2.72081 2.62323 1.92252 1.92377 2.88901 2.09293 2.09202 2.67585 2.68273 2.61584 2.67298 2.07369 2.66744 2.07296 2.78110 2.06509 2.67035 2.07045 2.67536 2.07035 2.07026 2.18141 2.01178 2.00077 2.07569 2.07532 2.09022 2.08732 2.13861 2.01604 2.07919 1.96498 1.92496 1.88181 1.90785 1.90967 1.87210 2.10226 2.10202 2.07891 2.02745 2.18372 2.07113 2.10411 2.08873 2.09034 2.10123 2.08908 2.09286 2.12003 2.10677 2.05636 2.17221 2.01037 2.10034 2.09507 2.09251 2.09559 2.09775 2.09117 2.09427 2.08929 2.09725 2.09665 2.10326 2.14493 2.03427 -1.97848 2.16860 0.12970 0.69611 -1.44000 2.80428 -0.67201 2.51564 2.93401 -0.16152 -3.12835 -0.02969 -0.29442 2.80423 0.04954 -3.11656 -2.78171 0.33537 0.01657 -3.09931 3.08718 -0.09425 0.37798 -2.78703 -3.09943 0.01875 -2.20861 0.93393 -0.06290 3.07964 1.98244 -1.15821 -3.13401 0.01037 0.00666 -3.13216 3.13574 -0.01151 -0.00492 3.13101 3.04287 -0.09221 -0.05160 3.09650 -0.00376 -3.14003 3.13505 -0.00122 0.00030 -3.14083 -3.13563 0.00643 -3.06919 0.11328 0.06608 -3.03464 -0.00095 -3.13858 3.13531 -0.00232 0.00266 3.14030 -3.13939 -0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.011175 0.003343 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.937289e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 13 13 14 14 15 16 6 8 19 8 12 22 12 16 12 27 28 7 17 18 9 10 11 13 20 14 21 16 23 15 24 15 25 26 1.2675 1.4819 1.3951 1.0216 1.4088 1.4121 1.0214 1.3177 1.4398 1.3882 1.0174 1.018 1.5288 1.1075 1.107 1.416 1.4196 1.3842 1.4145 1.0973 1.4115 1.097 1.4717 1.0928 1.4131 1.0956 1.4157 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 6 8 8 8 12 12 12 12 27 2 2 2 7 7 17 6 6 9 2 2 3 7 7 13 7 7 14 8 8 16 3 3 4 9 9 15 10 10 15 13 13 14 1 1 4 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 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 8 19 19 12 22 22 16 27 28 28 7 17 18 17 18 18 9 10 10 3 11 11 13 20 20 14 21 21 16 23 23 4 5 5 15 24 24 15 25 25 14 26 26 4 11 11 124.9569 115.2441 114.6161 118.9274 118.8979 119.7599 119.594 122.5254 115.5096 119.1238 112.5946 110.2737 107.8165 109.3183 109.4226 107.2618 120.4507 120.4372 119.1121 116.1565 125.1241 118.6681 120.5573 119.6755 119.7669 120.3914 119.6978 119.91 121.4677 120.7087 117.8225 124.4582 115.1852 120.3417 120.0384 119.8925 120.0684 120.1928 119.8144 119.9928 119.7069 120.1631 120.1296 120.5082 122.8946 116.5553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 19 19 19 6 6 19 19 12 12 22 22 8 8 22 22 16 16 12 12 27 27 28 28 2 2 17 17 18 18 6 6 10 10 6 6 9 9 2 2 3 3 7 7 20 20 7 7 21 21 8 8 23 23 9 9 24 24 10 10 25 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 12 12 16 16 12 12 12 12 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 7 17 18 7 17 18 3 11 3 11 2 11 2 11 4 5 4 5 3 5 1 11 3 4 3 4 9 10 9 10 9 10 13 20 13 20 14 21 14 21 16 23 16 23 15 24 15 24 15 25 15 25 1 4 1 4 14 26 14 26 13 26 13 -113.0839 124.5245 7.7175 39.9802 -82.4114 160.7816 -38.6926 143.9571 168.0954 -9.2549 -179.2284 -1.6982 -16.8946 160.6356 2.8392 -178.5681 -159.3396 19.253 0.9526 -177.5716 176.8778 -5.4096 21.7012 -159.6434 -177.5847 1.0707 -126.5657 53.4837 -3.6377 176.4118 113.5574 -66.3931 -179.571 0.5908 0.3801 -179.458 179.6706 -0.6549 -0.2806 179.3939 174.3227 -5.2973 -2.9667 177.4133 -0.2148 -179.9091 179.6232 -0.0712 0.016 -179.9582 -179.6578 0.368 -175.8435 6.5036 3.7871 -173.8658 -0.0542 -179.8266 179.6395 -0.1329 0.1529 179.9254 -179.8729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:15,13,14,9,10,11,6,7,8,16,12,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s8;s3s4s5;s9;s10;s13s14;s1s4s11;s6;s6;s2;s9;s10;s3;s11;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831661 0.000000 4.071002 2.414249 0.000000 2.294389 4.233294 2.423737 0.000000 4.678006 4.799573 2.401623 2.387616 0.000000 6.003721 1.490872 2.980304 5.140543 5.240997 0.000000 6.257864 2.501125 3.868251 5.682781 6.057406 1.511079 0.000000 3.600261 1.425157 1.421617 2.816999 3.693785 2.510347 3.251341 0.000000 7.379912 3.509635 5.220782 7.018738 7.444185 2.523083 1.401313 4.488670 0.000000 5.727720 3.161538 3.791888 5.180297 5.709725 2.525290 1.402401 3.319075 2.426314 0.000000 2.383104 2.457789 2.413629 2.460831 4.176106 3.667535 4.071908 1.362700 5.202338 3.880425 0.000000 3.479609 3.715573 1.439255 1.308391 1.420653 4.392336 5.122401 2.437949 6.502093 4.765908 2.762080 0.000000 7.961332 4.699043 6.237295 7.792058 8.364269 3.808414 2.424030 5.488861 1.398286 2.797736 5.999537 7.397486 0.000000 6.460077 4.443633 5.102920 6.189641 6.869077 3.809097 2.424167 4.582023 2.798061 1.397109 4.897391 5.931644 2.421240 0.000000 7.552660 5.080435 6.190425 7.434469 8.116749 4.311601 2.800522 5.529139 2.423717 2.423389 5.871498 7.155932 1.398146 1.399078 0.000000 1.207386 3.805198 2.864843 1.448954 3.724173 4.930572 5.316586 2.480373 6.523844 4.868382 1.467462 2.405704 7.228583 5.779357 6.906359 0.000000 6.893572 2.096920 3.840604 6.070067 6.041955 1.118058 2.180171 3.373438 2.626728 3.452034 4.518427 5.278683 4.021025 4.601019 4.828598 5.835901 0.000000 6.211855 2.155606 2.611723 4.948166 4.578721 1.112284 2.161724 2.718495 3.277624 2.802247 4.014908 3.984998 4.465456 4.129925 4.807849 5.057276 1.774215 0.000000 4.884409 1.031502 3.305813 4.764251 5.672689 2.095449 2.683379 2.051088 3.385486 3.406239 2.577013 4.478226 4.483241 4.496305 4.948627 4.033948 2.468321 3.017326 0.000000 7.981871 3.702168 5.660381 7.605377 7.934950 2.733182 2.166220 4.910078 1.088686 3.416027 5.704972 7.025717 2.155588 3.886723 3.407332 7.100877 2.370323 3.545913 3.509989 0.000000 5.008837 3.088944 3.013929 4.226814 4.723871 2.734731 2.166834 2.795586 3.416050 1.089735 3.335116 3.807257 3.887444 2.156439 3.408850 4.097706 3.813132 2.724534 3.540463 4.320525 0.000000 5.062358 2.585070 1.020508 3.316177 2.582591 2.809033 3.930730 2.117948 5.223143 4.087043 3.315972 2.143774 6.347734 5.452590 6.445536 3.858433 3.485906 2.172769 3.593793 5.535775 3.433894 0.000000 2.632387 2.755716 3.418290 3.425629 5.262088 3.989254 4.180543 2.152564 5.091627 4.065990 1.087038 3.846586 5.780260 4.899483 5.698011 2.164658 4.736058 4.579821 2.441853 5.562385 3.763713 4.248555 0.000000 8.917496 5.569535 7.258548 8.839782 9.420254 4.679916 3.410551 6.465457 2.158268 3.887081 6.955564 8.451003 1.089345 3.408802 2.159673 8.222095 4.696503 5.374028 5.257452 2.479027 4.976788 7.328840 6.649579 0.000000 6.400120 5.182567 5.458327 6.185215 6.943473 4.681461 3.411281 5.053834 3.887901 2.157638 5.195003 6.053514 3.409179 1.089851 2.161022 5.833737 5.564563 4.874389 5.276181 4.976558 2.480242 5.909381 5.239471 4.309361 0.000000 8.259384 6.135800 7.185913 8.272442 9.025807 5.400721 3.889642 6.525297 3.410698 3.409819 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-0.21576 0.31313 0.28727 -0.02237 0.50677 0.32580 0.06458 -0.02539 -0.02537 -0.03778 0.03803 0.00120 -0.01866 0.00326 -0.00637 0.00101 -0.00028 0.01510 -0.00122 -0.04252 0.00771 -0.00104 -0.00366 -0.00624 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85924 0.97340 0.82560 1.17260 1.13549 1.10602 0.37059 0.24796 0.36553 1.15929 0.83098 0.83000 0.77796 0.98510 1.00293 1.07586 0.18939 0.18441 0.31790 1.15912 0.83116 0.82098 0.75246 1.05179 0.97861 1.08739 0.27641 0.18154 0.31664 1.15971 0.83039 0.88336 0.71243 1.05262 0.91052 0.98683 0.32069 -0.13799 0.31402 1.15925 0.83114 0.83493 0.76327 0.99597 0.97141 1.13906 0.23422 0.19556 0.47307 1.17429 0.81415 0.72572 0.72909 0.84239 0.86271 0.93873 0.12606 0.13899 0.26744 1.17436 0.81399 0.75761 0.34516 0.90193 0.79666 0.90643 -0.14065 0.15234 -0.20639 1.17444 0.81414 0.77500 0.21750 0.83284 0.89442 0.80889 0.03587 -0.04666 0.05364 1.17437 0.81404 0.75295 0.53994 0.90855 0.79012 0.93014 0.07547 0.23499 0.22799 1.17435 0.81400 0.75352 0.54257 0.93287 0.78838 0.91044 0.17320 0.20990 0.06091 1.17421 0.81419 0.73967 0.52125 0.88761 0.91688 0.87610 0.18098 0.12544 0.22691 1.17448 0.81444 0.78344 0.22132 0.80091 0.89883 0.81123 0.18999 0.02024 0.18519 1.17439 0.81413 0.75702 0.50653 0.92757 0.77970 0.91297 0.14990 0.20170 -0.00565 1.17439 0.81411 0.75660 0.51471 0.90740 0.77798 0.93510 -0.02093 0.20931 0.16270 1.17439 0.81414 0.75658 0.52296 0.91973 0.78441 0.91526 0.08507 0.22382 0.04453 1.17448 0.81408 0.79313 0.25452 0.85131 0.86048 0.81131 0.18703 0.04791 0.18326 0.50998 0.24548 0.51215 0.27534 0.49550 0.20504 0.51964 0.23946 0.51829 0.22948 0.49100 0.19225 0.51051 0.24205 0.51875 0.24722 0.51813 0.24431 0.51835 0.24389 0.50190 0.20484 0.48859 0.17751 5.7458 -6.3535 -1.6505 8.7238 -103.2621 -95.2049 -88.0455 22.6468 -0.4600 -8.4377 -7.7579 0.2992 7.4587 22.6468 -0.4600 -8.4377 68.7869 -51.3689 -10.6156 -0.7663 -46.3131 -11.9621 7.8939 -8.1593 -9.1489 41.7631 -4216.8678 -853.5084 -664.9219 315.5833 141.4692 146.3867 -127.4479 142.5980 -73.2375 -971.0798 -774.1281 -231.2497 -108.8623 41.3440 60.6868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:15,13,14,9,10,11,6,7,8,16,12,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s8;s3s4s5;s9;s10;s13s14;s1s4s11;s6;s6;s2;s9;s10;s3;s11;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866548 0.000000 4.095817 2.379888 0.000000 2.352102 4.233403 2.415762 0.000000 4.697620 4.742664 2.364176 2.347612 0.000000 6.139932 1.481933 2.980988 5.184503 5.140440 0.000000 6.826510 2.504855 4.228345 6.181672 6.347720 1.528808 0.000000 3.652782 1.395123 1.408786 2.843441 3.660660 2.551795 3.576930 0.000000 8.165051 3.644269 5.491613 7.550589 7.589573 2.556664 1.416000 4.870428 0.000000 6.410036 3.051987 4.500522 6.021332 6.497172 2.559616 1.419645 3.738750 2.444681 0.000000 2.408026 2.466705 2.402455 2.476593 4.141849 3.771751 4.509800 1.384224 5.819181 4.331097 0.000000 3.532518 3.676631 1.412100 1.317685 1.388156 4.362431 5.512042 2.429652 6.826866 5.569819 2.756204 0.000000 9.009743 4.824716 6.684696 8.586447 8.753430 3.859879 2.458121 5.980055 1.414479 2.825906 6.765074 7.957281 0.000000 7.451924 4.390348 5.893867 7.274207 7.821939 3.858442 2.456709 5.096519 2.822738 1.411548 5.532759 6.905332 2.446207 0.000000 8.697622 5.129042 6.856749 8.468939 8.857813 4.370539 2.841743 6.076476 2.449215 2.450877 6.646543 7.993815 1.413084 1.415738 0.000000 1.267486 3.802823 2.829126 1.439788 3.667750 5.008853 5.823443 2.491763 7.179145 5.547066 1.471708 2.383933 8.121270 6.717633 7.923959 0.000000 6.925422 2.135430 3.574151 5.895990 5.626910 1.107495 2.164264 3.291745 2.619681 3.461051 4.557130 4.980669 4.031995 4.620357 4.850735 5.781296 0.000000 6.125910 2.103699 2.548296 4.811759 4.400334 1.107030 2.165260 2.625687 3.230275 2.899783 3.917502 3.831497 4.452298 4.215621 4.849715 4.922228 1.783166 0.000000 4.963237 1.021580 3.274391 4.800500 5.627019 2.128626 2.668759 2.043849 3.639675 3.106280 2.630166 4.460207 4.678102 4.271884 4.941212 4.082736 2.641179 2.982413 0.000000 8.678269 3.906344 5.719824 7.933911 7.783242 2.758294 2.178948 5.211938 1.097350 3.440154 6.279967 7.108949 2.178567 3.920070 3.441696 7.639088 2.355353 3.452077 3.949306 0.000000 5.459636 2.862889 3.885210 5.101440 5.762186 2.761879 2.182148 3.134813 3.439353 1.096963 3.544608 4.776363 3.922851 2.177153 3.443875 4.626580 3.825972 2.882425 3.030950 4.347460 0.000000 5.072363 2.561649 1.021391 3.296931 2.561301 2.772957 4.184904 2.102055 5.294744 4.736414 3.303107 2.114022 6.581661 6.138091 6.941224 3.812376 3.098573 2.232912 3.541551 5.350673 4.319697 0.000000 2.672752 2.754024 3.403780 3.458439 5.233207 4.098990 4.556053 2.157607 5.773852 4.254127 1.092802 3.847200 6.577316 5.288807 6.372661 2.204864 4.879210 4.473879 2.498426 6.302335 3.550285 4.230046 0.000000 10.048728 5.740751 7.643778 9.618905 9.707708 4.733985 3.448205 6.962217 2.178504 3.921529 7.778193 8.950486 1.095636 3.440629 2.179139 9.157497 4.709983 5.341558 5.557681 2.505321 5.018467 7.462197 7.568175 0.000000 7.446136 5.085963 6.385213 7.454220 8.174316 4.733286 3.447318 5.577327 3.918314 2.174981 5.796605 7.235306 3.439650 1.095580 2.180672 6.846886 5.589817 4.989368 4.945273 5.015644 2.503257 6.758478 5.490113 4.347224 0.000000 9.547044 6.191901 7.909347 9.431159 9.873516 5.466074 3.937278 7.108704 3.442930 3.443379 7.594127 9.007318 2.180072 2.182104 1.095536 8.844442 5.925368 5.924050 5.948964 4.347251 4.348162 8.019731 7.250300 2.512501 2.513322 0.000000 5.590191 4.855627 2.600678 3.259186 1.017360 4.957169 6.158647 3.993222 7.311565 6.414523 4.730648 2.116757 8.484500 7.721959 8.667041 4.487729 5.359592 4.082382 5.821386 7.445632 5.790733 2.455222 5.806207 9.392881 8.140998 9.683418 0.000000 4.763539 5.644103 3.273509 2.501841 1.018023 6.122147 7.290014 4.464394 8.561304 7.341728 4.710711 2.044639 9.694256 8.632895 9.728566 3.936177 6.634572 5.388178 6.478713 8.786043 6.533968 3.561658 5.782813 10.667420 8.901998 10.721680 1.754860 0.000000 1.1477456 0.2321744 0.2115937 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= 180 180 180 181 181 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6452 LenP2D= 21481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.03D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -719.317204450411 -718.407694458291 0.909509992120 -719.294460349386 -0.886765891095 -719.648847665795 -0.354387316409 -719.658753208374 -0.009905542579 -719.661276511626 -0.002523303252 -719.662558113186 -0.001281601560 -719.663166125985 -0.000608012799 -719.663328609401 -0.000162483416 -719.663347594993 -0.000018985592 -719.663351070295 -0.000003475302 -719.663278035104 0.000073035191 -719.663278223209 -0.000000188105 -719.663278328261 -0.000000105051 -719.663278450312 -0.000000122052 -719.663278472121 -0.000000021808 -719.663278473860 -0.000000001740 -719.663278473936 -0.000000000076 -719.663278473958 -0.000000000022 -719.663278473964 -0.000000000007 -719.663278474 20 7.166315863303e+02 -3.713887965130e+03 1.259060264779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26058655e+00 -2.49965523e+00 -6.49346689e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.027103326 0.075848212 0.019796918 -0.007749824 -0.000184995 0.016092756 -0.010230462 0.014443155 0.003968832 -0.006954152 -0.007204302 0.001310845 0.005458553 0.014270748 0.004372506 0.001756977 -0.011235857 -0.015811425 -0.005709972 -0.007365397 -0.008081267 0.010535183 -0.020118133 -0.014068485 0.002488951 -0.000358493 -0.004691730 -0.005636143 -0.000203798 0.005674785 -0.007983864 0.015878240 0.006370453 0.008774975 -0.010105714 -0.006530869 0.010527057 0.002691712 -0.004445325 -0.003210686 0.002565836 0.010400612 0.008175662 0.004223568 0.005903069 0.023665132 -0.073199993 -0.016157509 0.000054860 0.001812524 0.007756791 -0.002376672 0.005850997 -0.001732965 -0.004684450 -0.002855241 0.000667652 0.000119806 -0.001947311 -0.005353895 -0.003650570 -0.001217465 0.001380157 -0.002293613 -0.000334854 -0.001342395 0.004621325 0.001191650 -0.004315803 0.004074494 0.000805559 -0.001500632 -0.000590540 0.000792268 0.003762454 0.003271752 0.001645313 0.002459631 0.007129042 -0.010586747 -0.002199721 -0.002479493 0.004898520 -0.003685444 0.075848212 0.014167274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -719.676624963663 -719.676721150495 -0.000096186832 -719.676720549188 0.000000601307 -719.676765719088 -0.000045169900 -719.676765083232 0.000000635856 -719.676766148248 -0.000001065016 -719.676766195224 -0.000000046976 -719.676766226845 -0.000000031621 -719.676766227089 -0.000000000244 -719.676766227267 -0.000000000178 -719.676766227296 -0.000000000029 -719.676766227287 0.000000000009 -719.676766227 12 7.162125678192e+02 -3.664992910760e+03 1.234876395890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.699284 -14.063888 -14.038432 -14.030324 -13.974121 -10.024266 -10.003028 -9.972409 -9.965739 -9.934915 -9.924206 -9.923240 -9.922301 -9.921945 -9.921709 -9.892705 -0.945276 -0.902774 -0.884234 -0.834598 -0.802095 -0.792721 -0.726217 -0.691724 -0.689890 -0.638040 -0.611288 -0.578829 -0.563435 -0.548085 -0.538880 -0.509827 -0.489686 -0.473325 -0.460303 -0.452430 -0.436754 -0.425582 -0.412288 -0.408565 -0.390613 -0.388045 -0.380954 -0.371912 -0.338513 -0.325996 -0.320832 -0.318303 -0.313979 -0.312855 -0.248456 -0.243242 -0.237564 -0.211525 -0.204962 -0.181983 -0.167621 -0.059786 -0.055179 -0.037046 -0.027283 0.019651 0.051376 0.055837 0.069890 0.080155 0.090670 0.091406 0.101684 0.108419 0.118508 0.123052 0.129005 0.132259 0.141475 0.155104 0.162458 0.165174 0.192974 0.195069 0.209365 0.210703 0.225134 0.228447 0.250513 0.254334 0.258207 0.267598 0.270944 0.277484 0.291593 0.306395 0.313627 0.320382 0.329472 0.330662 0.341325 0.346095 0.350764 0.352843 0.362075 0.371240 0.375015 0.382187 0.386937 0.389901 0.396184 0.402463 0.415046 0.423406 0.426359 0.432493 0.436859 0.447171 0.469064 0.480807 0.487523 0.495888 0.512723 0.530485 0.559950 0.564242 0.570532 0.589822 0.600854 0.607182 0.621021 0.642395 0.663161 0.684766 0.693816 0.705752 0.715193 0.740525 0.761095 0.787890 0.798906 0.808927 0.822484 0.843714 0.863144 0.889974 0.893828 0.904991 0.910417 0.927134 0.930749 0.968522 0.979035 1.001745 1.007183 1.022407 1.039507 1.045343 1.089229 1.110745 1.151613 1.157941 1.234460 1.272695 1.289748 1.292169 1.323033 1.379959 1.435874 1.456660 1.530460 1.740482 22.283408 22.330767 22.425318 22.510607 22.516844 22.538786 22.594233 22.637383 22.663513 22.696480 22.759292 31.417758 31.464633 31.522003 31.545558 41.601755 29.117606 22.044673 22.046559 22.046489 22.045326 15.959458 15.958212 15.958321 15.957951 15.955580 15.955074 15.955989 15.955809 15.955953 15.955140 15.953807 1.856359 2.478367 1.930948 1.980560 2.083772 1.546519 1.615754 1.658315 1.685861 1.634399 1.638448 1.791739 1.434211 1.492509 1.448349 1.484210 1.300663 1.459154 1.441447 1.606660 1.366981 1.474889 1.391589 1.262630 1.217770 1.260557 1.296614 1.355812 1.035227 1.391181 1.442183 2.053782 1.634408 1.500901 1.521781 1.141081 1.416150 1.945640 1.868697 1.770091 2.368127 1.451124 1.388098 2.033768 1.831617 1.312870 1.400156 1.418412 1.497149 1.383027 1.401451 1.803813 1.492880 1.377952 1.245445 1.429762 1.362276 1.260261 1.383519 1.387738 2.015088 1.733618 1.691859 1.480648 1.695065 1.186574 1.165197 1.455602 1.811892 1.399752 1.309904 1.360011 1.315375 1.565471 1.737843 1.525482 1.385970 1.700330 1.331977 1.533620 1.808829 2.028548 1.980746 1.680021 1.546186 1.650464 1.703477 2.079294 1.826114 1.698760 1.951586 2.079542 1.888657 2.449774 1.977480 2.239627 2.172914 2.486530 1.925387 2.319014 1.883107 2.073028 2.259671 2.113250 2.922357 2.793324 2.762348 2.266478 2.432676 2.556943 2.534642 1.935716 2.193329 2.361776 2.429739 2.441854 2.419978 2.613079 2.571003 2.411690 2.640815 2.756035 2.643847 2.615764 2.751624 2.890042 2.888770 2.759550 3.157805 2.768198 2.909026 2.913220 2.888725 2.886576 2.792922 2.757965 3.022736 2.623068 2.587289 2.620497 2.800322 2.570714 2.688512 2.853844 2.899994 3.054917 2.749838 3.818529 3.858315 3.029745 3.898311 5.183799 57.408522 57.403106 57.400853 57.410105 57.397404 57.406164 57.400020 57.386575 57.395555 57.393443 57.381334 80.072399 80.073886 80.071899 80.071867 105.843477 7.162125678192D+02 PT3456.800S 2018-01-21T08:35:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.188855 -0.353820 -0.456095 -0.032569 -0.597877 -0.619574 0.498560 0.439918 -0.448557 -0.360138 -0.463237 0.099914 -0.218266 -0.231356 -0.240883 0.022487 0.244543 0.212509 0.299468 0.240894 0.252233 0.316757 0.247438 0.234033 0.237553 0.237762 0.293257 0.333901 0.00000 -10.02427 -10.00303 -9.97241 -9.96574 -9.93492 -9.92421 -9.92324 -9.92230 -9.92195 -9.92171 -9.89271 -0.94528 -0.90277 -0.88423 -0.83460 -0.80209 -0.79272 -0.72622 -0.69172 -0.68989 -0.63804 -0.61129 -0.57883 -0.56344 -0.54809 -0.53888 -0.50983 -0.48969 -0.47332 -0.46030 -0.45243 -0.43675 -0.42558 -0.41229 -0.40856 -0.39061 -0.38805 -0.38095 -0.37191 -0.33851 -0.32600 -0.32083 -0.31830 -0.31398 -0.31286 -0.24846 -0.24324 -0.23756 -0.21153 -0.20496 -0.18198 -0.16762 -0.05979 -0.05518 -0.03705 -0.02728 0.01965 0.05138 0.05584 0.06989 0.08016 0.09067 0.09141 0.10168 0.10842 0.11851 0.12305 0.12900 0.13226 0.14148 0.15510 0.16246 0.16517 0.19297 0.19507 0.20937 0.21070 0.22513 0.22845 0.25051 0.25433 0.25821 0.26760 0.27094 0.27748 0.29159 0.30640 0.31363 0.32038 0.32947 0.33066 0.34133 0.34609 0.35076 0.35284 0.36208 0.37124 0.37501 0.38219 0.38694 0.38990 0.39618 0.40246 0.41505 0.42341 0.42636 0.43249 0.43686 0.44717 0.46906 0.48081 0.48752 0.49589 0.51272 0.53048 0.55995 0.56424 0.57053 0.58982 0.60085 0.60718 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85918 0.97470 0.85564 1.19808 1.12046 1.05231 0.38641 0.29289 0.37847 1.15910 0.83123 0.81344 0.74620 0.96859 0.99283 1.15645 0.15425 0.18356 0.40076 1.15908 0.83121 0.82272 0.72706 1.03075 0.99259 1.11531 0.23671 0.19065 0.35355 1.15971 0.83040 0.88263 0.71787 1.07379 0.90497 0.96948 0.31008 -0.11920 0.31017 1.15907 0.83137 0.81968 0.73315 1.01567 0.94956 1.18780 0.25462 0.15921 0.51713 1.17429 0.81418 0.72694 0.71571 0.84817 0.84822 0.94966 0.09964 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0.48423 0.16501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.250664 -0.406390 -0.459630 -0.039898 -0.627250 -0.549628 0.464982 0.466555 -0.438048 -0.371069 -0.473643 0.149202 -0.214755 -0.220639 -0.237880 0.038975 0.234242 0.219546 0.313801 0.233400 0.252498 0.317485 0.243914 0.231073 0.234192 0.234402 0.304474 0.350753 0.00000 2.75397518e+00 -2.85053749e+00 -1.02644370e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9999 -7.2453 -2.6090 10.4067 -110.5529 -89.4309 -92.3354 28.4589 4.9831 -2.5915 -13.1132 8.0089 5.1043 28.4589 4.9831 -2.5915 150.5903 -58.7292 -19.3514 -7.4316 -94.3644 -28.6516 14.6041 -1.6860 -12.1974 42.1031 -5380.2274 -800.0074 -480.9130 453.1967 202.3664 207.5806 -136.9564 142.2394 -70.7787 -1112.9023 -975.8202 -212.4786 -85.6401 46.1654 30.3474 0 -719.6767662 3.719E-9 6.074E-6 -9.749336,5.9543872,3.7949488,21.158514,3.7047944,-1.926723 C01 [X(C11H12N4O1)] 2.7539752 -2.8505375 -1.0264437 @ 0.000006058 -0.000000665 0.000000191 0.000017598 -0.000006510 0.000016826 -0.000001803 0.000007548 0.000000567 0.000005594 -0.000013645 -0.000004922 0.000002340 0.000001939 0.000017080 -0.000009528 0.000007282 -0.000010226 -0.000010908 -0.000001300 0.000004339 -0.000005496 -0.000005545 0.000000470 0.000002245 0.000000135 -0.000004891 0.000005751 -0.000001414 0.000000808 0.000008942 0.000000585 -0.000007482 -0.000007248 0.000015664 -0.000000579 0.000001119 -0.000005950 -0.000007540 0.000000836 -0.000001602 -0.000000128 0.000001950 -0.000001594 0.000000136 -0.000009965 0.000011163 0.000016605 0.000000010 -0.000000537 -0.000000428 -0.000002278 0.000000179 -0.000002711 -0.000004033 0.000000078 -0.000005228 -0.000002273 -0.000003667 -0.000004611 0.000000179 -0.000001703 -0.000000646 -0.000002765 0.000000760 0.000003347 0.000000549 0.000003026 0.000001969 0.000000005 -0.000004181 -0.000003780 0.000003002 -0.000002268 -0.000000358 0.000002107 -0.000003206 -0.000001830 -0.000001041 -0.000000422 -0.000006242 -0.000000945 0.000005849 -0.000000738 204.14389999999992 AuxInfo=1/0/N:15,13,14,9,10,11,6,7,8,16,12,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s8;s3s4s5;s9;s10;s13s14;s1s4s11;s6;s6;s2;s9;s10;s3;s11;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000243158 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.14389999999992 0 1 AuxInfo=1/0/N:15,13,14,9,10,11,6,7,8,16,12,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s8;s3s4s5;s9;s10;s13s14;s1s4s11;s6;s6;s2;s9;s10;s3;s11;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26764.inp" -scrdir="/scratch/" chk=000243158-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 000243158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000035 0.096608 0.032699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.566776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 994.2271919449 184 432 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:15,13,14,9,10,11,6,7,8,16,12,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s8;s3s4s5;s9;s10;s13s14;s1s4s11;s6;s6;s2;s9;s10;s3;s11;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866548 0.000000 4.095817 2.379889 0.000000 2.352101 4.233403 2.415761 0.000000 4.697620 4.742665 2.364175 2.347612 0.000000 6.139932 1.481933 2.980988 5.184503 5.140440 0.000000 6.826510 2.504854 4.228345 6.181672 6.347719 1.528808 0.000000 3.652781 1.395124 1.408786 2.843440 3.660659 2.551796 3.576930 0.000000 8.165051 3.644269 5.491614 7.550589 7.589573 2.556664 1.416000 4.870429 0.000000 6.410035 3.051987 4.500522 6.021331 6.497172 2.559616 1.419646 3.738751 2.444682 0.000000 2.408026 2.466705 2.402456 2.476592 4.141849 3.771752 4.509800 1.384223 5.819181 4.331097 0.000000 3.532517 3.676632 1.412100 1.317684 1.388156 4.362432 5.512043 2.429651 6.826867 5.569820 2.756204 0.000000 9.009742 4.824716 6.684696 8.586446 8.753430 3.859879 2.458121 5.980056 1.414478 2.825906 6.765074 7.957281 0.000000 7.451924 4.390348 5.893867 7.274207 7.821939 3.858442 2.456709 5.096519 2.822739 1.411548 5.532760 6.905333 2.446207 0.000000 8.697622 5.129042 6.856749 8.468939 8.857813 4.370539 2.841743 6.076476 2.449215 2.450877 6.646543 7.993815 1.413084 1.415738 0.000000 1.267486 3.802823 2.829126 1.439787 3.667750 5.008853 5.823442 2.491762 7.179145 5.547065 1.471707 2.383933 8.121270 6.717633 7.923958 0.000000 6.925422 2.135430 3.574151 5.895990 5.626911 1.107495 2.164263 3.291745 2.619680 3.461051 4.557130 4.980670 4.031995 4.620357 4.850735 5.781296 0.000000 6.125910 2.103700 2.548297 4.811758 4.400333 1.107031 2.165261 2.625688 3.230275 2.899783 3.917502 3.831498 4.452298 4.215622 4.849716 4.922228 1.783167 0.000000 4.963236 1.021579 3.274391 4.800500 5.627019 2.128625 2.668759 2.043849 3.639676 3.106280 2.630166 4.460207 4.678103 4.271884 4.941213 4.082736 2.641179 2.982414 0.000000 8.678269 3.906344 5.719824 7.933910 7.783241 2.758294 2.178947 5.211939 1.097349 3.440155 6.279967 7.108949 2.178567 3.920070 3.441696 7.639088 2.355352 3.452077 3.949306 0.000000 5.459636 2.862889 3.885211 5.101439 5.762186 2.761879 2.182148 3.134813 3.439353 1.096962 3.544608 4.776363 3.922851 2.177153 3.443874 4.626580 3.825972 2.882425 3.030950 4.347459 0.000000 5.072362 2.561649 1.021391 3.296931 2.561302 2.772957 4.184904 2.102055 5.294744 4.736414 3.303107 2.114023 6.581660 6.138091 6.941223 3.812376 3.098573 2.232911 3.541550 5.350672 4.319696 0.000000 2.672752 2.754024 3.403779 3.458438 5.233206 4.098990 4.556053 2.157606 5.773852 4.254127 1.092802 3.847200 6.577316 5.288807 6.372661 2.204863 4.879210 4.473879 2.498426 6.302335 3.550285 4.230045 0.000000 10.048728 5.740751 7.643778 9.618904 9.707708 4.733985 3.448205 6.962218 2.178504 3.921529 7.778194 8.950486 1.095636 3.440629 2.179139 9.157497 4.709983 5.341558 5.557682 2.505322 5.018467 7.462197 7.568175 0.000000 7.446135 5.085963 6.385212 7.454219 8.174315 4.733286 3.447318 5.577327 3.918314 2.174980 5.796605 7.235305 3.439650 1.095580 2.180672 6.846885 5.589817 4.989368 4.945274 5.015643 2.503257 6.758477 5.490112 4.347224 0.000000 9.547044 6.191901 7.909347 9.431159 9.873516 5.466074 3.937278 7.108704 3.442930 3.443379 7.594127 9.007319 2.180072 2.182103 1.095536 8.844442 5.925368 5.924050 5.948965 4.347251 4.348162 8.019730 7.250300 2.512501 2.513323 0.000000 5.590190 4.855628 2.600677 3.259186 1.017360 4.957169 6.158647 3.993222 7.311565 6.414523 4.730647 2.116758 8.484500 7.721959 8.667041 4.487728 5.359592 4.082382 5.821385 7.445632 5.790733 2.455222 5.806206 9.392881 8.140998 9.683418 0.000000 4.763540 5.644104 3.273509 2.501842 1.018023 6.122148 7.290014 4.464394 8.561304 7.341728 4.710712 2.044639 9.694255 8.632896 9.728566 3.936177 6.634573 5.388178 6.478713 8.786043 6.533968 3.561658 5.782813 10.667420 8.901998 10.721680 1.754859 0.000000 C11H12N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:15,13,14,9,10,11,6,7,8,16,12,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s8;s3s4s5;s9;s10;s13s14;s1s4s11;s6;s6;s2;s9;s10;s3;s11;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1477456 0.2321744 0.2115937 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= 37500 LenC2= 6452 LenP2D= 21481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.03D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -719.329636771744 -718.341662288741 0.987974483003 -719.318360234444 -0.976697945704 -719.662750175185 -0.344389940741 -719.669248459588 -0.006498284403 -719.674574774892 -0.005326315304 -719.675682572331 -0.001107797439 -719.676611340818 -0.000928768487 -719.676766055970 -0.000154715152 -719.676780544616 -0.000014488646 -719.676784093903 -0.000003549288 -719.676757905383 0.000026188520 -719.676757951479 -0.000000046095 -719.676758005114 -0.000000053635 -719.676758135742 -0.000000130628 -719.676758151510 -0.000000015769 -719.676758152940 -0.000000001429 -719.676758153099 -0.000000000159 -719.676758153105 -0.000000000006 -719.676758153 19 7.162126527619e+02 -3.664993233645e+03 1.234876630785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022829. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 3.95D+02 8.74D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.12D+02 2.34D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 5.41D-01 7.80D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 1.62D-04 1.12D-03. 65 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 4.81D-08 2.33D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 5.45D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 9.90D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.414 -11.867 153.747 -13.732 7.656 94.344 355.253 -67.347 353.385 -32.487 28.153 165.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1420.500S 2018-01-21T08:41:57.000+01:00 -18.69928 -14.06388 -14.03843 -14.03033 -13.97412 -10.02427 -10.00302 -9.97240 -9.96574 -9.93492 -9.92421 -9.92323 -9.92230 -9.92194 -9.92170 -9.89269 -0.94527 -0.90277 -0.88423 -0.83460 -0.80210 -0.79272 -0.72621 -0.69172 -0.68989 -0.63804 -0.61128 -0.57883 -0.56343 -0.54808 -0.53888 -0.50983 -0.48968 -0.47332 -0.46030 -0.45243 -0.43675 -0.42558 -0.41229 -0.40856 -0.39061 -0.38804 -0.38095 -0.37191 -0.33851 -0.32599 -0.32083 -0.31830 -0.31398 -0.31285 -0.24845 -0.24324 -0.23756 -0.21153 -0.20496 -0.18197 -0.16762 -0.05978 -0.05518 -0.03704 -0.02728 0.01966 0.05138 0.05584 0.06989 0.08016 0.09068 0.09141 0.10168 0.10842 0.11851 0.12305 0.12901 0.13226 0.14148 0.15510 0.16246 0.16517 0.19298 0.19507 0.20937 0.21070 0.22514 0.22842 0.25052 0.25435 0.25823 0.26757 0.27094 0.27749 0.29159 0.30641 0.31365 0.32041 0.32948 0.33066 0.34132 0.34611 0.35075 0.35285 0.36211 0.37125 0.37501 0.38218 0.38694 0.38989 0.39618 0.40246 0.41504 0.42341 0.42637 0.43249 0.43687 0.44717 0.46907 0.48082 0.48754 0.49591 0.51271 0.53047 0.55996 0.56425 0.57054 0.58985 0.60084 0.60717 0.62103 0.64247 0.66315 0.68476 0.69384 0.70576 0.71521 0.74051 0.76111 0.78789 0.79891 0.80893 0.82249 0.84371 0.86314 0.88998 0.89382 0.90500 0.91040 0.92712 0.93074 0.96853 0.97903 1.00173 1.00718 1.02239 1.03953 1.04535 1.08923 1.11075 1.15162 1.15795 1.23446 1.27271 1.28975 1.29217 1.32305 1.37997 1.43579 1.45666 1.53046 1.74048 22.28341 22.33077 22.42532 22.51061 22.51685 22.53879 22.59423 22.63739 22.66352 22.69650 22.75929 31.41776 31.46463 31.52201 31.54555 41.60175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.250660 -0.406415 -0.459583 -0.039881 -0.627221 -0.549618 0.464940 0.466656 -0.438043 -0.371064 -0.473683 0.149092 -0.214746 -0.220694 -0.237855 0.038979 0.234224 0.219583 0.313804 0.233403 0.252486 0.317476 0.243891 0.231073 0.234227 0.234398 0.304477 0.350753 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 O N N N N C C C C C C C C C C C -0.250660 -0.092610 -0.142107 -0.039881 0.028009 -0.095810 0.464940 0.466656 -0.204640 -0.118578 -0.229792 0.149092 0.016328 0.013532 -0.003458 0.038979 0.00000 2.79318832e+00 -2.98903035e+00 1.62448746e-01 2.10414191e+02 -1.18671717e+01 1.53747312e+02 -1.37322822e+01 7.65558748e+00 9.43435625e+01 -6.1884 -0.0008 0.0004 0.0005 2.1440 3.5177 7.3540 30.5811 32.2851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.9979 30.4758 32.2717 118.1597 127.9347 146.5934 191.7549 209.9065 261.0977 279.2088 289.7152 339.7676 399.3327 402.9052 475.8908 491.4616 498.8744 516.2087 542.9511 549.1833 573.6877 593.3080 616.2702 624.9578 663.5333 685.4199 706.2486 727.9067 755.2694 806.3951 821.3520 857.2793 863.6579 917.6365 955.4021 966.8959 981.1188 989.6628 1001.0148 1023.5061 1027.8959 1055.3580 1088.5214 1109.1102 1174.5201 1189.0174 1203.2904 1213.9130 1226.1699 1242.1006 1303.4732 1315.2488 1348.3656 1386.4537 1415.6259 1420.2529 1442.8865 1468.9059 1478.1248 1486.1552 1572.1187 1595.3701 1595.8488 1612.8888 1632.2141 1661.6361 2977.6332 3031.1463 3117.6312 3125.0414 3137.0196 3149.5473 3166.6117 3177.7509 3537.3079 3542.5349 3551.2478 3691.7784 5.8340 4.2839 4.6314 4.4783 4.7330 4.8528 5.7909 5.2746 3.1629 1.1937 3.8265 2.9746 2.9194 2.8029 4.2965 1.6227 2.7840 2.6477 1.4288 1.7447 4.0706 3.8812 6.0436 4.5295 4.0502 6.0791 1.9100 3.8934 1.7038 3.7637 1.7932 1.2713 3.9858 1.3665 3.5150 2.0695 1.3890 6.2484 1.3287 2.7663 2.4757 3.8122 1.5796 1.8716 1.0561 1.1125 2.3395 2.2383 1.4959 2.0499 1.6123 1.3323 1.3278 6.0009 4.0002 3.2004 2.1205 1.4962 1.5648 1.6867 5.1506 2.2867 2.5647 5.9294 3.2359 5.1175 1.0605 1.1018 1.0879 1.0871 1.0909 1.0959 1.1015 1.0927 1.0677 1.0544 1.0762 1.1041 0.0000 0.0023 0.0028 0.0368 0.0456 0.0614 0.1255 0.1369 0.1270 0.0548 0.1892 0.2023 0.2743 0.2681 0.5733 0.2309 0.4082 0.4157 0.2482 0.3100 0.7893 0.8050 1.3523 1.0423 1.0506 1.6827 0.5613 1.2154 0.5726 1.4420 0.7128 0.5505 1.7517 0.6780 1.8904 1.1399 0.7878 3.6058 0.7844 1.7074 1.5411 2.5017 1.1028 1.3565 0.8584 0.9267 1.9958 1.9433 1.3251 1.8634 1.6140 1.3579 1.4223 6.7964 4.7231 3.8036 2.6010 1.9021 2.0144 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