Gaussian 09 GINC-KIMIK2026 CBGUSER 000257881 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23809999999986 0 1 AuxInfo=1/0/N:21,19,20,13,14,15,16,9,10,11,12,22,23,17,18,8,4,5,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:35N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s1s17;s2s18;s3;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31723.inp" -scrdir="/scratch/" chk=000257881.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 000257881 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 4 5 8 24 6 9 7 10 7 11 12 13 14 15 25 16 26 17 27 18 28 19 29 20 30 17 31 18 32 22 23 21 33 21 34 35 1.1562 1.1562 1.5224 1.5224 1.5083 1.1224 1.4297 1.3843 1.4297 1.3843 1.4695 1.3852 1.3852 1.4019 1.4033 1.4053 1.0897 1.4053 1.0897 1.4134 1.0894 1.4134 1.0894 1.3983 1.0882 1.3966 1.0899 1.4016 1.0915 1.4016 1.0915 1.4337 1.4337 1.3979 1.0892 1.3991 1.0895 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 8 3 3 6 3 3 7 4 4 7 5 5 6 3 3 13 4 4 15 5 5 16 6 6 17 7 7 18 8 8 19 8 8 20 9 9 17 10 10 18 11 11 15 12 12 16 13 13 21 14 14 21 19 19 20 3 3 3 3 3 3 4 4 4 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 24 8 24 24 6 9 9 7 10 10 7 11 11 6 12 12 13 14 14 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 17 31 31 18 32 32 15 22 22 16 23 23 21 33 33 21 34 34 20 35 35 102.4286 112.9988 108.8416 112.9971 108.8422 110.3769 110.3412 128.7431 120.9128 110.3411 128.743 120.9128 108.4299 120.7527 130.8171 108.4299 120.7527 130.8171 119.8508 120.3219 119.8273 118.6157 121.0798 120.3028 118.6157 121.0799 120.3028 117.9172 121.537 120.5458 117.9173 121.5371 120.5456 119.9124 120.4689 119.6186 119.9869 119.8657 120.1474 120.4233 119.6091 119.9676 120.4233 119.609 119.9677 121.3775 119.0602 119.5622 121.3774 119.0603 119.5623 120.2354 119.7879 119.9767 120.1803 119.8472 119.9725 119.8576 120.0977 120.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 1 2 1 2 22 23 22 23 17 18 17 18 27 28 27 28 -1 -1 -2 -2 179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0058 180.0025 180.0051 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 5 5 8 8 24 24 4 4 8 8 24 24 4 4 5 5 24 24 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 14 14 3 3 13 13 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 13 13 33 33 14 14 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 6 9 6 9 6 9 7 10 7 10 7 10 13 14 13 14 13 14 7 11 7 11 15 25 15 25 6 12 6 12 16 26 16 26 5 12 5 12 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 22 15 22 16 23 16 23 21 33 21 33 21 34 21 34 11 22 11 22 12 23 12 23 20 35 20 35 19 35 19 35 -1.6494 178.9843 -123.5298 57.1038 113.4786 -65.8877 1.6493 -178.9837 123.5309 -57.1022 -113.4783 65.8887 -122.1485 57.8522 122.1211 -57.8781 -0.0135 179.9872 1.089 -179.0915 -179.487 0.3325 179.0755 -1.3883 -0.232 179.3042 -1.0888 179.0921 179.4867 -0.3324 -179.0764 1.3879 0.2318 -179.304 -0.0002 179.7944 -179.7952 -0.0006 -0.1691 179.8748 179.6046 -0.3515 0.1693 -179.8746 -179.604 0.3522 -179.9993 0.0007 -0.0001 179.9999 179.9994 -0.0004 0.0001 -179.9997 -0.0173 179.9321 -179.5573 0.3921 0.0175 -179.9321 179.557 -0.3926 -0.0805 179.9897 179.876 -0.0538 0.0803 -179.9905 -179.8763 0.0529 0.0 180.0 180.0 0.0 -0.0001 -179.9999 179.9997 -0.0001 0.1774 -179.8931 -179.7717 0.1577 -0.1774 179.8937 179.772 -0.1569 0.0 -179.9999 -179.9999 0.0001 0.0 -180.0 179.9998 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 11567 LenP2D= 37631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.57D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00632 0.00658 0.01260 0.01463 0.01489 0.01564 0.01643 0.01643 0.01702 0.01708 0.01817 0.01980 0.01985 0.02030 0.02031 0.02043 0.02044 0.02061 0.02085 0.02091 0.02104 0.02108 0.02113 0.02114 0.02114 0.02118 0.02120 0.02162 0.02175 0.02179 0.02211 0.04106 0.05371 0.06707 0.07777 0.13674 0.15383 0.15873 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16015 0.16044 0.21788 0.22006 0.22011 0.22441 0.22450 0.23508 0.23541 0.23806 0.24456 0.24616 0.24760 0.24984 0.24993 0.25003 0.29249 0.29547 0.30886 0.31664 0.34634 0.34637 0.34671 0.34828 0.34850 0.34856 0.34878 0.34887 0.34906 0.34926 0.34985 0.35043 0.36255 0.37671 0.40443 0.40467 0.41122 0.41365 0.41576 0.41706 0.41752 0.43209 0.43804 0.44764 0.45357 0.45715 0.45922 0.46470 0.46834 0.46960 0.47845 0.49971 1.14346 1.30325 RFO step: Lambda=-2.33897373D-07. 1 2 3 0.00142334 0.00000105 0.00000000 0.00000095 0.00000082 0.00000082 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.26020 2.26020 2.89608 2.89611 2.89422 2.09966 2.69795 2.65549 2.69796 2.65552 2.79012 2.65977 2.65976 2.67612 2.68171 2.66903 2.06900 2.66903 2.06902 2.68854 2.06824 2.68855 2.06825 2.67275 2.07400 2.66593 2.07235 2.69471 2.06793 2.69472 2.06794 2.72221 2.72220 2.66937 2.07035 2.67539 2.07053 2.07018 1.77717 2.01177 1.89249 2.01189 1.89254 1.87254 1.93078 2.24655 2.10578 1.93074 2.24670 2.10566 1.89240 2.10730 2.28346 1.89243 2.10741 2.28331 2.10126 2.10556 2.07637 2.07888 2.10737 2.09689 2.07890 2.10749 2.09675 2.06925 2.12511 2.08883 2.06924 2.12508 2.08886 2.10606 2.08709 2.09004 2.10249 2.08816 2.09254 2.10124 2.10295 2.07899 2.10132 2.10288 2.07898 2.10388 2.09306 2.08625 2.10379 2.09318 2.08621 2.09467 2.09261 2.09590 2.09865 2.09165 2.09289 2.08813 2.09797 2.09709 3.14314 3.14325 3.14146 3.14239 -0.04485 3.11049 -2.23576 0.91957 1.94876 -1.17910 0.04484 -3.11053 2.23568 -0.91968 -1.94873 1.17909 -2.11008 1.03128 2.10916 -1.03266 -0.00053 3.14083 0.02981 -3.11938 -3.12425 0.00976 3.11934 -0.03223 -0.00731 3.12430 -0.02978 3.11935 3.12430 -0.00976 -3.11926 0.03232 0.00735 -3.12426 -0.00001 3.13302 -3.13298 0.00005 -0.00444 3.13867 3.12763 -0.01244 0.00441 -3.13875 -3.12773 0.01229 3.14119 -0.00037 -0.00017 3.14145 -3.14115 0.00038 0.00021 -3.14144 -0.00015 3.13999 -3.13183 0.00832 0.00011 -3.13996 3.13178 -0.00829 -0.00300 -3.14070 3.13710 -0.00060 0.00304 3.14059 -3.13702 0.00053 0.00001 -3.14156 3.14157 0.00000 -0.00009 3.14150 3.14157 -0.00003 0.00537 -3.14010 -3.13480 0.00291 -0.00536 3.14025 3.13473 -0.00284 0.00012 -3.14153 -3.14150 0.00004 -0.00008 3.14157 3.14152 -0.00002 -0.00008 -0.00008 0.00006 0.00006 -0.00009 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00005 0.00004 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00017 -0.00014 -0.00014 -0.00021 0.00030 -0.00011 0.00009 -0.00011 0.00009 0.00001 0.00007 0.00007 0.00001 -0.00004 -0.00017 -0.00005 -0.00017 -0.00005 -0.00018 -0.00006 -0.00018 -0.00006 0.00001 -0.00009 0.00003 -0.00006 0.00018 -0.00002 0.00018 -0.00002 -0.00005 -0.00005 -0.00009 -0.00005 -0.00006 -0.00005 -0.00004 0.00000 0.00052 -0.00078 0.00052 -0.00078 0.00036 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00004 -0.00007 -0.00004 -0.00021 0.00025 -0.00004 -0.00021 0.00025 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 0.00009 0.00005 -0.00001 -0.00004 0.00002 -0.00011 0.00010 0.00004 0.00026 -0.00030 0.00004 0.00026 -0.00030 -0.00002 0.00027 -0.00025 -0.00003 0.00027 -0.00025 -0.00001 0.00005 -0.00004 0.00002 0.00006 -0.00008 0.00000 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0.00025 -0.00006 -0.00019 0.00025 -0.00001 -0.00018 0.00019 -0.00001 -0.00018 0.00019 0.00002 -0.00002 0.00001 0.00004 -0.00009 0.00005 0.00001 0.00013 -0.00014 0.00001 0.00013 -0.00014 0.00004 0.00032 -0.00036 0.00004 0.00031 -0.00035 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00005 0.00006 0.00022 -0.00281 -0.00022 -0.00022 -0.00175 -0.00176 -0.00208 -0.00208 0.00020 0.00022 0.00174 0.00176 0.00205 0.00207 0.00050 0.00051 -0.00078 -0.00077 -0.00013 -0.00012 0.00016 0.00023 0.00017 0.00023 -0.00009 -0.00039 -0.00009 -0.00040 -0.00011 -0.00020 -0.00013 -0.00022 0.00006 0.00038 0.00008 0.00040 -0.00003 0.00007 -0.00011 -0.00001 -0.00023 -0.00027 -0.00015 -0.00018 0.00020 0.00029 0.00009 0.00018 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00022 0.00026 0.00009 0.00007 0.00021 -0.00025 -0.00011 0.00010 -0.00001 0.00013 0.00002 -0.00005 0.00014 -0.00013 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00015 0.00021 0.00032 -0.00009 -0.00027 -0.00022 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.26006 2.26005 2.89626 2.89630 2.89358 2.09977 2.69796 2.65559 2.69797 2.65563 2.79016 2.65986 2.65985 2.67618 2.68178 2.66897 2.06902 2.66897 2.06903 2.68841 2.06826 2.68842 2.06827 2.67277 2.07400 2.66595 2.07237 2.69485 2.06795 2.69486 2.06796 2.72227 2.72225 2.66941 2.07036 2.67540 2.07054 2.07020 1.77714 2.01262 1.89126 2.01273 1.89131 1.87307 1.93076 2.24651 2.10584 1.93072 2.24667 2.10571 1.89243 2.10726 2.28346 1.89247 2.10737 2.28331 2.10145 2.10541 2.07632 2.07882 2.10717 2.09714 2.07884 2.10729 2.09700 2.06924 2.12493 2.08902 2.06923 2.12490 2.08905 2.10607 2.08707 2.09005 2.10252 2.08807 2.09259 2.10125 2.10309 2.07885 2.10133 2.10302 2.07884 2.10392 2.09337 2.08589 2.10383 2.09349 2.08586 2.09467 2.09264 2.09588 2.09863 2.09168 2.09288 2.08815 2.09798 2.09705 3.14309 3.14330 3.14168 3.13957 -0.04506 3.11026 -2.23752 0.91781 1.94668 -1.18118 0.04503 -3.11031 2.23742 -0.91793 -1.94667 1.18117 -2.10957 1.03179 2.10838 -1.03344 -0.00066 3.14071 0.02997 -3.11915 -3.12408 0.00999 3.11925 -0.03263 -0.00740 3.12390 -0.02990 3.11914 3.12417 -0.00998 -3.11920 0.03270 0.00743 -3.12386 -0.00004 3.13309 -3.13309 0.00004 -0.00468 3.13841 3.12748 -0.01262 0.00460 -3.13846 -3.12765 0.01247 3.14120 -0.00035 -0.00017 3.14146 -3.14116 0.00037 0.00021 -3.14145 -0.00020 3.13978 -3.13156 0.00842 0.00018 -3.13976 3.13153 -0.00840 -0.00291 -3.14071 3.13723 -0.00058 0.00299 3.14073 -3.13715 0.00058 0.00001 -3.14156 3.14156 0.00000 -0.00009 3.14150 3.14157 -0.00003 0.00541 -3.13995 -3.13458 0.00323 -0.00545 3.13998 3.13450 -0.00325 0.00012 -3.14153 -3.14151 0.00003 -0.00008 3.14157 3.14152 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000019 0.005930 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.300083e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 4 5 8 24 6 9 7 10 7 11 12 13 14 15 25 16 26 17 27 18 28 19 29 20 30 17 31 18 32 22 23 21 33 21 34 35 1.196 1.196 1.5325 1.5326 1.5316 1.1111 1.4277 1.4052 1.4277 1.4052 1.4765 1.4075 1.4075 1.4161 1.4191 1.4124 1.0949 1.4124 1.0949 1.4227 1.0945 1.4227 1.0945 1.4144 1.0975 1.4108 1.0966 1.426 1.0943 1.426 1.0943 1.4405 1.4405 1.4126 1.0956 1.4158 1.0957 1.0955 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 8 3 3 6 3 3 7 4 4 7 5 5 6 3 3 13 4 4 15 5 5 16 6 6 17 7 7 18 8 8 19 8 8 20 9 9 17 10 10 18 11 11 15 12 12 16 13 13 21 14 14 21 19 19 20 3 3 3 3 3 3 4 4 4 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 24 8 24 24 6 9 9 7 10 10 7 11 11 6 12 12 13 14 14 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 17 31 31 18 32 32 15 22 22 16 23 23 21 33 33 21 34 34 20 35 35 101.8246 115.2661 108.4316 115.2726 108.4347 107.2888 110.6254 128.7176 120.6524 110.6235 128.7266 120.6454 108.4265 120.7393 130.8324 108.4285 120.7458 130.8239 120.3931 120.6397 118.9673 119.1113 120.7431 120.1431 119.1125 120.7502 120.1348 118.559 121.7597 119.6812 118.5586 121.7583 119.683 120.6681 119.5814 119.7505 120.4635 119.6427 119.8938 120.3923 120.4904 119.1172 120.3968 120.4863 119.1168 120.5432 119.9234 119.533 120.5384 119.9302 119.531 120.016 119.8978 120.0862 120.2438 119.8426 119.9136 119.6413 120.2046 120.1541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 1 2 1 22 23 22 17 18 17 27 28 27 -1 -1 -2 180.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0947 179.9924 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 8 8 24 24 4 4 8 8 24 24 4 4 5 5 24 24 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 14 14 3 3 13 13 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 13 13 33 33 14 14 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 6 9 6 9 6 9 7 10 7 10 7 10 13 14 13 14 13 14 7 11 7 11 15 25 15 25 6 12 6 12 16 26 16 26 5 12 5 12 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 22 15 22 16 23 16 23 21 33 21 33 21 34 21 34 11 22 11 22 12 23 12 23 20 35 20 35 19 35 19 -2.5694 178.2177 -128.0999 52.6873 111.6557 -67.5572 2.5689 -178.2202 128.095 -52.694 -111.6538 67.5571 -120.8985 59.088 120.8461 -59.1673 -0.0303 179.9562 1.7077 -178.7271 -179.0062 0.5589 178.725 -1.8469 -0.4186 179.0094 -1.7065 178.7255 179.009 -0.559 -178.7204 1.8516 0.4211 -179.0068 -0.0007 179.5087 -179.5067 0.0026 -0.2546 179.8326 179.2001 -0.7127 0.2524 -179.8373 -179.206 0.7043 179.9769 -0.0211 -0.0099 179.9921 -179.9745 0.0219 0.0123 -179.9913 -0.0088 179.9084 -179.4404 0.4769 0.0061 -179.9065 179.4377 -0.475 -0.1721 -179.949 179.7425 -0.0343 0.1742 179.9427 -179.738 0.0304 0.0004 -179.998 179.9984 0.0 -0.0052 179.9945 179.9984 -0.0018 0.3077 -179.9146 -179.6107 0.167 -0.3073 179.9233 179.6065 -0.1628 0.0068 -179.9963 -179.9948 0.0021 -0.0044 179.9987 179.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.16036 0.82966 0.94638 0.74672 0.95213 0.94329 0.84696 0.17700 0.17733 0.21104 1.16036 0.82966 0.94638 0.74672 0.95751 0.93788 0.84698 0.17588 0.17846 0.21103 1.17421 0.81383 0.71551 0.71274 0.89748 0.86104 0.91740 0.05984 0.17217 0.26783 1.17438 0.81363 0.75631 0.42001 0.88824 0.93279 0.76994 -0.12854 -0.08298 0.13669 1.17438 0.81363 0.75630 0.42002 0.88755 0.93347 0.76994 -0.12695 -0.08450 0.13666 1.17431 0.81365 0.75364 0.44302 0.91425 0.91710 0.79734 -0.10565 -0.04988 0.17109 1.17431 0.81365 0.75365 0.44300 0.91482 0.91653 0.79735 -0.10684 -0.04867 0.17107 1.17436 0.81392 0.75490 0.37321 0.90235 0.77884 0.92089 -0.18181 0.22325 -0.32392 1.17431 0.81394 0.74891 0.57083 0.93241 0.92978 0.78157 0.20492 0.05050 0.22793 1.17431 0.81394 0.74891 0.57081 0.93180 0.93039 0.78157 0.20310 0.05231 0.22791 1.17431 0.81385 0.74715 0.60165 0.93862 0.91425 0.78515 0.21508 0.13564 0.22273 1.17431 0.81385 0.74715 0.60164 0.93851 0.91435 0.78515 0.21382 0.13690 0.22271 1.17435 0.81402 0.75179 0.54854 0.92511 0.76854 0.94032 0.07204 0.25014 0.22153 1.17434 0.81397 0.75120 0.54893 0.94605 0.76487 0.92428 0.15655 0.22598 0.07491 1.17437 0.81399 0.75393 0.56695 0.89286 0.95660 0.76913 0.06574 0.19793 0.20795 1.17437 0.81399 0.75393 0.56695 0.89282 0.95664 0.76913 0.06579 0.19789 0.20795 1.17427 0.81401 0.75542 0.37776 0.89902 0.91030 0.83514 -0.14639 -0.22268 0.16798 1.17427 0.81401 0.75542 0.37777 0.89761 0.91171 0.83513 -0.14175 -0.22733 0.16800 1.17438 0.81411 0.75533 0.51718 0.94109 0.75284 0.92810 0.12364 0.24121 -0.01856 1.17438 0.81410 0.75642 0.51769 0.92159 0.75138 0.94868 -0.04847 0.24076 0.15314 1.17439 0.81413 0.75557 0.52852 0.93955 0.75638 0.92471 0.09936 0.24024 0.01658 1.17453 0.81351 0.78245 0.31797 0.88197 0.87695 0.81369 0.21095 0.21531 0.20497 1.17453 0.81351 0.78245 0.31798 0.88521 0.87369 0.81370 0.20894 0.21732 0.20497 0.50120 0.23249 0.51593 0.21899 0.51593 0.21900 0.51519 0.21142 0.51519 0.21142 0.52027 0.23935 0.51812 0.23410 0.51427 0.22205 0.51427 0.22204 0.51898 0.24717 0.51830 0.24721 0.51852 0.24408 -7.2811 -0.0763 2.1255 7.5854 -144.0061 -164.4215 -126.9206 0.2138 2.7682 0.0217 1.1100 -19.3055 18.1955 0.2138 2.7682 0.0217 -151.8018 -6.1541 -7.0567 -195.3819 2.4742 18.8341 -24.2709 -0.2373 58.4937 -0.4343 -5199.7704 -5941.0374 -576.1728 27.6386 103.1028 -20.0366 4.2917 10.0519 -0.2899 -2615.8706 -911.4498 -990.4405 -2.3772 151.6771 0.8516 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 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:21,19,20,13,14,15,16,9,10,11,12,22,23,17,18,8,4,5,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:35N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s1s17;s2s18;s3;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.641743 0.000000 6.970795 6.970921 0.000000 5.453866 7.258386 1.532537 0.000000 7.258319 5.453988 1.532554 2.379068 0.000000 4.902850 6.186641 2.434840 1.427693 2.356058 0.000000 6.186578 4.902948 2.434830 2.356025 1.427698 1.476467 0.000000 7.853778 7.854130 1.531556 2.588046 2.588153 3.635811 3.635841 0.000000 4.915941 8.578223 2.649029 1.405225 3.764095 2.461429 3.691354 3.267230 0.000000 8.578118 4.915906 2.649158 3.764140 1.405241 3.691354 2.461361 3.267581 5.125495 0.000000 3.566879 6.686176 3.769595 2.464456 3.736986 1.407490 2.622694 4.877801 2.863557 5.020037 0.000000 6.685982 3.567028 3.769629 3.736921 2.464536 2.622603 1.407486 4.877930 5.020002 2.863556 3.316878 0.000000 8.929585 8.929341 2.558462 3.684303 3.684039 4.878992 4.878855 1.416139 4.092954 4.092640 6.107589 6.107432 0.000000 7.883930 7.885484 2.564145 3.183503 3.184271 3.963928 3.964293 1.419102 3.776076 3.777613 5.051487 5.052208 2.442516 0.000000 3.561868 8.949532 3.900131 2.429130 4.746890 2.820263 4.275038 4.598342 1.412391 6.150413 2.473766 5.413679 5.489662 4.894345 0.000000 8.949328 3.561785 3.900224 4.746870 2.429161 4.274958 2.820157 4.598689 6.150371 1.412392 5.413652 2.473714 5.489356 4.895986 6.991026 0.000000 2.636580 8.108027 4.335764 2.817474 4.737508 2.433051 3.862916 5.262391 2.462956 6.108768 1.422712 4.716724 6.355009 5.439192 1.425981 6.682683 0.000000 8.107835 2.636572 4.335893 4.737518 2.817607 3.862872 2.433048 5.262706 6.108782 2.463014 4.716743 1.422718 6.354824 5.440528 6.682743 1.425983 6.097135 0.000000 9.903516 9.903947 3.862855 4.879427 4.879513 6.063740 6.063770 2.459491 5.132648 5.133030 7.238327 7.238483 1.414356 2.824948 6.468357 6.468800 7.405156 7.405536 0.000000 8.967755 8.969895 3.862164 4.508509 4.509386 5.350028 5.350471 2.456432 4.879574 4.881481 6.367477 6.368404 2.820282 1.410751 5.967277 5.969444 6.631288 6.633032 2.444961 0.000000 9.923437 9.925016 4.374860 5.217409 5.217996 6.262617 6.262905 2.843309 5.468792 5.470189 7.352635 7.353289 2.448386 2.450827 6.679426 6.681027 7.528308 7.529589 1.412568 1.415754 0.000000 1.196048 8.881241 5.775243 4.257887 6.102392 3.754132 5.094412 6.673919 3.772947 7.443386 2.478701 5.725872 7.756690 6.757079 2.476624 7.892163 1.440533 7.144802 8.760371 7.884526 8.820063 0.000000 8.881101 1.196047 5.775368 6.102417 4.258011 5.094405 3.754178 6.674208 7.443429 3.772961 5.725955 2.478785 7.756448 6.758435 7.892273 2.476594 7.144872 1.440526 8.760732 7.886377 8.821423 8.032227 0.000000 7.427852 7.427963 1.111094 2.158693 2.158748 3.103644 3.103656 2.142813 3.010608 3.010809 4.362001 4.362068 2.583226 3.448059 4.286225 4.286383 4.830539 4.830712 3.996075 4.599244 4.821294 6.245577 6.245766 0.000000 5.732468 9.433019 2.934762 2.178615 4.312018 3.457783 4.533190 3.159223 1.094869 5.570630 3.958378 5.913933 3.636885 3.773942 2.178682 6.740778 3.455480 6.886898 4.549095 4.656020 4.994993 4.653201 8.270707 3.102223 0.000000 9.433064 5.732277 2.935090 4.312258 2.178713 4.533331 3.457794 3.159822 5.570819 1.094878 5.914087 3.958387 3.636673 3.775823 6.740987 2.178602 6.887023 3.455475 4.549740 4.658402 4.996855 8.270805 4.653102 3.102654 5.820750 0.000000 3.542032 6.181805 4.625062 3.466651 4.283859 2.191013 2.954878 5.766082 3.957900 5.413812 1.094465 3.166623 7.043832 5.852535 3.461279 5.530857 2.182669 4.582004 8.174108 7.168000 8.231028 2.699718 5.354548 5.222765 5.052696 6.405119 0.000000 6.181492 3.542336 4.625033 4.283705 3.466707 2.954698 2.191000 5.766111 5.413698 3.957907 3.166522 1.094472 7.043674 5.852959 5.530799 3.461261 4.581903 2.182699 8.174164 7.168585 8.231431 5.354369 2.699891 5.222777 6.404920 5.052711 2.661937 0.000000 9.154975 9.153796 2.757279 3.907157 3.906398 5.124107 5.123736 2.178189 4.280612 4.279312 6.354034 6.353447 1.097513 3.437983 5.686015 5.684682 6.581877 6.580917 2.178414 3.917793 3.440970 7.982805 7.981737 2.313233 3.774958 3.773484 7.298447 7.297999 0.000000 7.248215 7.250253 2.766164 3.024067 3.025087 3.443768 3.444304 2.180799 3.726303 3.728177 4.405339 4.406343 3.437106 1.096642 4.618614 4.620695 4.909626 4.911384 3.921586 2.175997 3.443311 6.157489 6.159276 3.824621 4.006793 4.008881 5.092674 5.093285 4.345165 0.000000 3.521004 10.026303 4.817876 3.426543 5.786757 3.914366 5.368196 5.353465 2.181922 7.183959 3.456643 6.501187 6.091069 5.617995 1.094302 8.068280 2.179346 7.776839 6.953607 6.539542 7.157010 2.685060 8.979241 5.118196 2.517450 7.716335 4.352381 6.578263 6.262547 5.418793 0.000000 10.026100 3.520857 4.817958 5.786735 3.426545 5.368118 3.914263 5.353824 7.183909 2.181882 6.501166 3.456608 6.090674 5.619829 8.068275 1.094305 7.776781 2.179345 6.954105 6.542085 7.158920 8.979136 2.685010 5.118357 7.716106 2.517253 6.578333 4.352396 6.260936 5.421081 9.140232 0.000000 10.782806 10.782867 4.735841 5.777487 5.777403 7.014186 7.014130 3.449182 5.941347 5.941381 8.190090 8.190088 2.178406 3.920521 7.282982 7.283050 8.300100 8.300193 1.095582 3.439739 2.178822 9.646737 9.646779 4.670334 5.240981 5.241173 9.148953 9.148901 2.505068 5.017162 7.689687 7.689730 0.000000 9.215916 9.218885 4.737488 5.217291 5.218411 5.895512 5.896110 3.447100 5.551948 5.554353 6.786801 6.788057 3.915955 2.174647 6.480751 6.483608 7.044571 7.046904 3.438153 1.095676 2.179913 8.197234 8.199782 5.572744 5.407382 5.410272 7.504410 7.505239 5.013467 2.502540 7.016649 7.020056 4.346062 0.000000 10.814470 10.816438 5.470353 6.280223 6.280906 7.317627 7.317976 3.938802 6.452192 6.453816 8.368391 8.369183 3.442461 3.443220 7.613652 7.615578 8.494074 8.495618 2.180017 2.182346 1.095494 9.742166 9.743849 5.894931 5.918841 5.920958 9.238366 9.238874 4.346990 4.347395 8.014157 8.016501 2.512917 2.512459 0.000000 0.2467068 0.2324755 0.1295578 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= 246 246 246 246 246 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 11485 LenP2D= 37272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.79D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -915.426260772246 -915.471541853234 -0.045281080988 -915.556068271577 -0.084526418343 -915.356213818138 0.199854453439 -915.664020471010 -0.307806652872 -915.673523307154 -0.009502836144 -915.673943132537 -0.000419825383 -915.674035875815 -0.000092743278 -915.674043642511 -0.000007766696 -915.673909272753 0.000134369759 -915.673908357017 0.000000915736 -915.673909757746 -0.000001400729 -915.673909807545 -0.000000049798 -915.673909859147 -0.000000051602 -915.673909861371 -0.000000002223 -915.673909861592 -0.000000000222 -915.673909861609 -0.000000000016 -915.673909861607 0.000000000002 -915.673909862 18 9.119498056888e+02 -5.362847487271e+03 1.916483973808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86459914e+00 -3.00133099e-02 8.36217111e-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 29 30 31 32 33 34 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.061629959 0.059880840 -0.022061322 0.062855601 -0.058581917 -0.022074206 0.005481935 0.000075063 0.008765573 0.006978143 -0.013820869 0.001145526 0.006675585 0.013971828 0.001164249 -0.011584902 -0.008513287 0.004231618 -0.011781108 0.008249266 0.004229673 0.000535575 -0.000003538 0.009575369 -0.005246169 0.008000390 0.001738368 -0.005070431 -0.008113465 0.001731206 0.007918783 0.002423426 -0.002959287 0.007962382 -0.002236400 -0.002954521 -0.001355399 -0.000017920 0.003220388 0.004762482 0.000045179 -0.004218659 -0.011262309 0.009275859 0.003720305 -0.011056076 -0.009498988 0.003714755 0.013811564 0.002786445 -0.004739086 0.013887078 -0.002503921 -0.004740499 -0.010384806 -0.000107846 0.005036571 0.002051133 0.000029365 -0.010377317 -0.009793202 -0.000098543 -0.004591880 -0.056919628 -0.054273993 0.020330915 -0.058039570 0.053066602 0.020350545 -0.001603118 -0.000009635 -0.007929713 -0.003077973 0.001114581 0.000933822 -0.003055695 -0.001192905 0.000934836 0.003413406 0.000498696 -0.001183734 0.003425083 -0.000423176 -0.001188255 0.001286199 0.000008798 0.005781649 0.003704741 0.000038442 -0.002203245 0.001065985 0.002104788 -0.000391747 0.001108085 -0.002083091 -0.000392563 -0.004092842 -0.000045795 0.001958018 -0.000099229 0.000000043 -0.004247762 -0.004131262 -0.000044321 -0.002309593 0.062855601 0.017447604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.685997583948 -915.686060918958 -0.000063335010 -915.686060423969 0.000000494990 -915.686061235954 -0.000000811985 -915.686061360653 -0.000000124699 -915.686061393486 -0.000000032833 -915.686061394944 -0.000000001457 -915.686061395049 -0.000000000106 -915.686061395073 -0.000000000023 -915.686061395067 0.000000000006 -915.686061395 10 9.108640483580e+02 -5.317796669248e+03 1.894588744502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.025142 -14.025140 -9.968825 -9.968815 -9.957499 -9.957487 -9.950434 -9.947900 -9.947779 -9.947496 -9.947466 -9.945552 -9.945545 -9.944149 -9.944143 -9.939774 -9.938311 -9.938302 -9.925386 -9.924703 -9.923905 -9.923499 -9.922974 -0.851577 -0.847086 -0.842241 -0.807725 -0.798486 -0.771517 -0.735005 -0.721310 -0.706452 -0.692899 -0.690557 -0.661501 -0.615704 -0.595469 -0.581795 -0.565001 -0.558882 -0.541587 -0.532747 -0.488524 -0.486114 -0.471655 -0.456820 -0.445399 -0.434805 -0.425076 -0.421210 -0.411843 -0.409286 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15.953901 15.954611 15.955170 15.955450 15.953551 15.954033 15.954712 15.955739 15.955627 15.956163 15.954513 1.734485 2.165889 1.924534 1.581312 1.495480 1.561785 1.581385 1.668092 1.630081 1.606727 1.673130 1.603991 1.480572 1.650401 1.567435 1.443683 1.460371 1.519567 1.278648 1.381777 1.120673 1.191944 1.477452 1.261322 1.333967 1.381295 1.334443 1.332964 1.305344 1.471135 1.167225 1.193027 1.156291 1.017112 1.462429 1.309573 1.427063 1.381279 1.250165 1.283183 1.408845 1.242068 1.438323 1.958459 1.928711 1.523290 1.517954 1.170652 1.256488 1.339618 1.137477 1.215673 1.306464 1.509184 1.385294 1.574419 1.397623 1.431398 1.519134 1.885119 1.876512 1.713444 1.892352 1.396573 1.236599 1.570077 1.630098 1.176639 1.166962 1.060143 1.369468 1.340181 1.726944 1.227671 1.157060 1.262587 1.251811 1.306497 1.277775 1.314803 1.188686 1.365284 1.464750 1.312407 1.654813 1.594225 1.199980 2.141070 1.523582 1.245094 0.979581 1.252509 1.418719 1.322131 1.525163 1.221640 1.438853 1.283688 1.351862 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57.410993 57.417116 57.407729 57.406655 57.410824 57.409173 57.413170 57.409732 57.393900 57.407866 57.401552 57.399720 57.396869 57.402125 57.393441 57.397410 57.379408 57.386758 57.383134 80.059125 80.059339 9.108640483580D+02 PT2488.300S 2018-02-22T16:41:58.000+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 29 30 31 32 33 34 35 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.009143 0.009144 -0.592037 0.319544 0.319498 0.171105 0.171137 0.563999 -0.435107 -0.435059 -0.548424 -0.548394 -0.466387 -0.381082 -0.399444 -0.399461 0.435158 0.435149 -0.229321 -0.229662 -0.249411 -0.292298 -0.292303 0.266310 0.265072 0.265070 0.273388 0.273381 0.240379 0.247785 0.263685 0.263693 0.233849 0.234497 0.237404 0.00000 -9.95749 -9.95043 -9.94790 -9.94778 -9.94750 -9.94747 -9.94555 -9.94555 -9.94415 -9.94414 -9.93977 -9.93831 -9.93830 -9.92539 -9.92470 -9.92390 -9.92350 -9.92297 -0.85158 -0.84709 -0.84224 -0.80772 -0.79849 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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25 26 27 28 29 30 31 32 33 34 35 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.016088 -0.016086 -0.566519 0.297343 0.297448 0.168113 0.168156 0.551894 -0.422159 -0.422158 -0.529483 -0.529485 -0.453760 -0.383352 -0.385900 -0.385882 0.429275 0.429262 -0.226681 -0.221088 -0.245172 -0.278719 -0.278706 0.265090 0.261026 0.261003 0.269565 0.269562 0.232945 0.241139 0.261309 0.261304 0.231323 0.231267 0.234215 0.00000 -2.96881367e+00 -3.11069098e-02 7.35480495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5460 -0.0791 1.8694 7.7745 -144.6595 -165.8144 -127.6105 0.2221 2.4877 0.0183 1.3686 -19.7863 18.4177 0.2221 2.4877 0.0183 -173.1893 -6.4798 -10.4938 -205.3932 2.5211 15.0502 -26.7363 -0.2643 50.6251 -0.3533 -5507.8037 -6123.6443 -550.2245 29.3728 74.1603 -22.0749 3.8283 -15.1308 -0.2953 -2757.0159 -951.7059 -1007.2417 -2.0439 124.2923 0.6695 0 -915.6860614 4.609E-9 5.278E-5 1.0175289,-14.7106084,13.6930796,0.1651182,1.849572,0.013589 C01 [X(C21H12N2)] -2.9688137 -0.0311069 0.7354805 @ -0.000051120 -0.000059074 0.000009675 -0.000057752 0.000059211 -0.000011194 -0.000295577 -0.000001577 -0.000251097 0.000056232 0.000060337 0.000095841 0.000058667 -0.000060092 0.000097607 0.000011667 -0.000029137 -0.000020638 0.000011411 0.000030212 -0.000021490 0.000097289 0.000000368 0.000129097 -0.000009566 0.000008310 0.000023851 -0.000008343 -0.000008885 0.000027024 -0.000006849 0.000042746 -0.000004185 -0.000006302 -0.000042328 -0.000006385 -0.000018156 -0.000001437 -0.000009287 -0.000007459 0.000000140 -0.000012542 0.000033927 0.000022121 -0.000003855 0.000034599 -0.000020980 -0.000004372 -0.000008351 -0.000074559 -0.000017290 -0.000015343 0.000075396 -0.000036861 -0.000004229 -0.000001018 0.000013128 -0.000000945 -0.000000928 -0.000005710 -0.000005728 -0.000000765 -0.000002036 0.000051042 0.000107490 -0.000011093 0.000068509 -0.000105476 0.000033681 0.000107298 0.000001366 0.000004802 -0.000012022 -0.000009743 -0.000010162 -0.000011281 0.000009706 -0.000009267 0.000003744 -0.000016491 0.000002285 0.000003729 0.000017570 0.000002221 0.000005507 0.000000125 0.000006412 0.000006135 -0.000000010 0.000001868 -0.000006444 0.000004154 -0.000005494 -0.000005019 -0.000003848 -0.000005032 -0.000007898 -0.000000756 0.000003843 -0.000003431 -0.000000955 -0.000003564 -0.000007938 -0.000001195 0.000000218 280.23809999999986 AuxInfo=1/0/N:21,19,20,13,14,15,16,9,10,11,12,22,23,17,18,8,4,5,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:35N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s1s17;s2s18;s3;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000257881 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C21H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:21,19,20,13,14,15,16,9,10,11,12,22,23,17,18,8,4,5,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:35N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s1s17;s2s18;s3;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32235.inp" -scrdir="/scratch/" chk=000257881-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 000257881 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000277 0.000051 0.011547 0.004512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.226006e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.6577758538 254 600 254 76 76 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 35 35 35 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 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:21,19,20,13,14,15,16,9,10,11,12,22,23,17,18,8,4,5,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:35N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s1s17;s2s18;s3;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.641743 0.000000 6.970795 6.970922 0.000000 5.453866 7.258387 1.532537 0.000000 7.258318 5.453988 1.532554 2.379068 0.000000 4.902850 6.186642 2.434841 1.427694 2.356058 0.000000 6.186578 4.902949 2.434830 2.356024 1.427698 1.476467 0.000000 7.853778 7.854131 1.531556 2.588046 2.588153 3.635811 3.635841 0.000000 4.915941 8.578224 2.649029 1.405225 3.764096 2.461430 3.691354 3.267230 0.000000 8.578118 4.915906 2.649158 3.764139 1.405241 3.691354 2.461361 3.267581 5.125495 0.000000 3.566879 6.686176 3.769595 2.464456 3.736986 1.407490 2.622694 4.877801 2.863557 5.020037 0.000000 6.685981 3.567029 3.769628 3.736920 2.464536 2.622602 1.407486 4.877930 5.020002 2.863556 3.316878 0.000000 8.929585 8.929341 2.558463 3.684302 3.684039 4.878993 4.878856 1.416140 4.092953 4.092640 6.107589 6.107432 0.000000 7.883930 7.885485 2.564146 3.183503 3.184271 3.963929 3.964293 1.419102 3.776076 3.777614 5.051487 5.052208 2.442516 0.000000 3.561867 8.949532 3.900131 2.429131 4.746891 2.820263 4.275038 4.598343 1.412392 6.150413 2.473766 5.413679 5.489663 4.894345 0.000000 8.949328 3.561785 3.900225 4.746870 2.429161 4.274958 2.820158 4.598690 6.150372 1.412393 5.413652 2.473714 5.489357 4.895987 6.991027 0.000000 2.636579 8.108027 4.335764 2.817474 4.737508 2.433051 3.862915 5.262392 2.462957 6.108767 1.422712 4.716723 6.355009 5.439192 1.425982 6.682683 0.000000 8.107834 2.636572 4.335892 4.737517 2.817606 3.862872 2.433048 5.262706 6.108782 2.463014 4.716742 1.422718 6.354824 5.440528 6.682743 1.425983 6.097134 0.000000 9.903516 9.903947 3.862855 4.879426 4.879513 6.063741 6.063769 2.459490 5.132648 5.133030 7.238328 7.238483 1.414355 2.824948 6.468358 6.468801 7.405156 7.405535 0.000000 8.967755 8.969895 3.862165 4.508508 4.509387 5.350029 5.350471 2.456432 4.879574 4.881481 6.367478 6.368403 2.820282 1.410751 5.967278 5.969445 6.631288 6.633032 2.444961 0.000000 9.923436 9.925016 4.374860 5.217408 5.217996 6.262617 6.262905 2.843308 5.468791 5.470189 7.352635 7.353288 2.448385 2.450827 6.679426 6.681027 7.528308 7.529588 1.412569 1.415754 0.000000 1.196047 8.881242 5.775243 4.257887 6.102392 3.754132 5.094412 6.673919 3.772947 7.443386 2.478702 5.725872 7.756690 6.757079 2.476624 7.892163 1.440533 7.144801 8.760371 7.884526 8.820063 0.000000 8.881101 1.196047 5.775369 6.102417 4.258011 5.094406 3.754178 6.674208 7.443430 3.772962 5.725955 2.478786 7.756449 6.758435 7.892273 2.476593 7.144872 1.440527 8.760731 7.886377 8.821423 8.032227 0.000000 7.427852 7.427964 1.111095 2.158693 2.158749 3.103644 3.103657 2.142813 3.010608 3.010809 4.362002 4.362069 2.583227 3.448060 4.286225 4.286384 4.830539 4.830713 3.996075 4.599245 4.821294 6.245578 6.245768 0.000000 5.732468 9.433020 2.934762 2.178615 4.312018 3.457784 4.533190 3.159223 1.094869 5.570630 3.958379 5.913933 3.636885 3.773942 2.178682 6.740779 3.455481 6.886897 4.549095 4.656020 4.994993 4.653202 8.270707 3.102223 0.000000 9.433064 5.732277 2.935091 4.312258 2.178713 4.533332 3.457795 3.159822 5.570820 1.094878 5.914087 3.958387 3.636674 3.775823 6.740987 2.178603 6.887023 3.455475 4.549740 4.658403 4.996855 8.270805 4.653102 3.102655 5.820750 0.000000 3.542032 6.181805 4.625061 3.466651 4.283859 2.191012 2.954877 5.766082 3.957900 5.413811 1.094465 3.166622 7.043833 5.852534 3.461279 5.530857 2.182669 4.582003 8.174107 7.168000 8.231028 2.699718 5.354548 5.222765 5.052696 6.405119 0.000000 6.181492 3.542336 4.625033 4.283706 3.466707 2.954698 2.191000 5.766111 5.413699 3.957906 3.166522 1.094471 7.043674 5.852960 5.530800 3.461261 4.581903 2.182698 8.174163 7.168585 8.231431 5.354369 2.699891 5.222778 6.404921 5.052710 2.661937 0.000000 9.154975 9.153797 2.757279 3.907157 3.906399 5.124108 5.123737 2.178190 4.280612 4.279313 6.354034 6.353448 1.097514 3.437984 5.686016 5.684683 6.581878 6.580918 2.178414 3.917793 3.440969 7.982806 7.981737 2.313233 3.774958 3.773484 7.298447 7.298000 0.000000 7.248215 7.250253 2.766164 3.024066 3.025086 3.443768 3.444303 2.180799 3.726303 3.728177 4.405339 4.406342 3.437106 1.096642 4.618614 4.620695 4.909626 4.911382 3.921587 2.175997 3.443311 6.157489 6.159275 3.824621 4.006794 4.008880 5.092673 5.093284 4.345165 0.000000 3.521004 10.026303 4.817875 3.426543 5.786758 3.914366 5.368196 5.353465 2.181922 7.183959 3.456643 6.501187 6.091068 5.617995 1.094302 8.068280 2.179347 7.776838 6.953607 6.539543 7.157010 2.685060 8.979241 5.118196 2.517450 7.716335 4.352381 6.578263 6.262547 5.418793 0.000000 10.026100 3.520857 4.817959 5.786736 3.426545 5.368119 3.914264 5.353824 7.183910 2.181882 6.501166 3.456609 6.090675 5.619829 8.068276 1.094305 7.776781 2.179346 6.954105 6.542085 7.158920 8.979137 2.685010 5.118358 7.716107 2.517253 6.578333 4.352396 6.260937 5.421080 9.140232 0.000000 10.782806 10.782868 4.735841 5.777487 5.777404 7.014186 7.014130 3.449183 5.941347 5.941381 8.190091 8.190088 2.178406 3.920521 7.282983 7.283051 8.300101 8.300193 1.095582 3.439739 2.178822 9.646737 9.646780 4.670334 5.240981 5.241174 9.148953 9.148902 2.505068 5.017163 7.689687 7.689731 0.000000 9.215916 9.218885 4.737488 5.217290 5.218411 5.895512 5.896110 3.447100 5.551948 5.554354 6.786801 6.788056 3.915955 2.174647 6.480751 6.483609 7.044571 7.046904 3.438153 1.095676 2.179913 8.197234 8.199782 5.572745 5.407382 5.410272 7.504409 7.505239 5.013467 2.502540 7.016649 7.020056 4.346062 0.000000 10.814471 10.816439 5.470354 6.280223 6.280907 7.317628 7.317977 3.938802 6.452192 6.453817 8.368392 8.369184 3.442461 3.443221 7.613653 7.615579 8.494074 8.495618 2.180018 2.182347 1.095495 9.742166 9.743850 5.894931 5.918841 5.920959 9.238366 9.238875 4.346990 4.347396 8.014157 8.016501 2.512917 2.512459 0.000000 C21H12N2 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 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:21,19,20,13,14,15,16,9,10,11,12,22,23,17,18,8,4,5,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:35N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s1s17;s2s18;s3;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2467068 0.2324755 0.1295578 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= 13203 NPrTT= 69154 LenC2= 11485 LenP2D= 37272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.79D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -915.460020738712 -915.483869035526 -0.023848296814 -915.549431802503 -0.065562766977 -915.420318803621 0.129112998882 -915.681247678406 -0.260928874785 -915.685742828851 -0.004495150445 -915.686023139626 -0.000280310775 -915.686120609312 -0.000097469687 -915.686129304795 -0.000008695482 -915.686068219679 0.000061085116 -915.686067469126 0.000000750553 -915.686068531753 -0.000001062627 -915.686068593934 -0.000000062181 -915.686068657510 -0.000000063575 -915.686068660769 -0.000000003259 -915.686068661105 -0.000000000336 -915.686068661182 -0.000000000076 -915.686068661164 0.000000000017 -915.686068661 18 9.108640175935e+02 -5.317796541287e+03 1.894588679178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711399. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 7.04D+02 1.51D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.48D+02 3.70D+00. 105 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.79D+00 1.32D-01. 105 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.91D-03 4.58D-03. 91 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 4.69D-07 7.43D-05. 22 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 6.42D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.24D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 536 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.257 0.017 299.866 -27.120 0.062 141.581 586.237 -0.019 553.396 -96.335 0.220 283.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3703.400S 2018-02-22T16:57:35.000+01:00 -14.02514 -14.02514 -9.96883 -9.96882 -9.95750 -9.95749 -9.95043 -9.94790 -9.94778 -9.94750 -9.94747 -9.94555 -9.94555 -9.94415 -9.94414 -9.93977 -9.93831 -9.93830 -9.92539 -9.92470 -9.92391 -9.92350 -9.92298 -0.85158 -0.84709 -0.84224 -0.80772 -0.79849 -0.77152 -0.73501 -0.72131 -0.70645 -0.69290 -0.69056 -0.66150 -0.61570 -0.59547 -0.58180 -0.56500 -0.55888 -0.54159 -0.53275 -0.48852 -0.48612 -0.47166 -0.45682 -0.44540 -0.43481 -0.42508 -0.42121 -0.41184 -0.40929 -0.40461 -0.40331 -0.39076 -0.37421 -0.37048 -0.36122 -0.35804 -0.34403 -0.34008 -0.33170 -0.33073 -0.31828 -0.31598 -0.31519 -0.30937 -0.30925 -0.30543 -0.30180 -0.28325 -0.25792 -0.24850 -0.24503 -0.24044 -0.22830 -0.10109 -0.09468 -0.08943 -0.05947 -0.05465 -0.03980 -0.02299 -0.02255 -0.00135 0.03865 0.05636 0.06247 0.07206 0.07696 0.08098 0.08667 0.09221 0.09948 0.10312 0.10797 0.11060 0.11772 0.12611 0.12715 0.12982 0.14381 0.14812 0.16405 0.16762 0.17014 0.18623 0.19578 0.19857 0.20741 0.20760 0.21273 0.21621 0.22303 0.23418 0.23908 0.24584 0.24766 0.25630 0.26004 0.26374 0.26948 0.27268 0.28119 0.28657 0.28962 0.29442 0.29550 0.29802 0.30969 0.31913 0.31925 0.33091 0.33898 0.34121 0.34304 0.34531 0.34555 0.34831 0.35774 0.35861 0.36786 0.37075 0.37280 0.38076 0.38334 0.38491 0.39249 0.39764 0.39955 0.40527 0.41281 0.41640 0.42029 0.42652 0.43473 0.43840 0.44047 0.44498 0.45719 0.46003 0.46201 0.48815 0.49240 0.49760 0.51073 0.51394 0.52152 0.53113 0.54947 0.56435 0.57380 0.57554 0.59690 0.59771 0.60886 0.61440 0.62394 0.62589 0.62983 0.63670 0.64471 0.65332 0.66029 0.67052 0.68607 0.71665 0.72266 0.72557 0.75737 0.77022 0.79478 0.79606 0.82036 0.83092 0.86799 0.86831 0.87647 0.89469 0.90970 0.93024 0.94362 0.94492 0.95618 0.96401 0.98419 1.00355 1.00684 1.01753 1.03556 1.05572 1.05996 1.08540 1.09234 1.10497 1.15279 1.16635 1.17286 1.17718 1.19322 1.23064 1.23761 1.31175 1.33369 1.33623 1.35029 1.37211 1.41302 1.42759 1.46677 1.53023 22.23267 22.35034 22.41250 22.48229 22.53295 22.54162 22.54760 22.55845 22.60203 22.60604 22.63098 22.63755 22.65570 22.66664 22.69739 22.70051 22.71990 22.72977 22.75308 22.77749 22.79493 31.47451 31.47527 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 29 30 31 32 33 34 35 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.016087 -0.016085 -0.566495 0.297323 0.297481 0.168118 0.168141 0.551911 -0.422153 -0.422199 -0.529478 -0.529496 -0.453775 -0.383361 -0.385889 -0.385870 0.429259 0.429261 -0.226688 -0.221091 -0.245165 -0.278720 -0.278708 0.265085 0.261031 0.261012 0.269569 0.269567 0.232943 0.241142 0.261308 0.261300 0.231324 0.231271 0.234214 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 18 19 20 21 22 23 N N C C C C C C C C C C C C C C C C C C C C C -0.016087 -0.016085 -0.301410 0.297323 0.297481 0.168118 0.168141 0.551911 -0.161122 -0.161187 -0.259909 -0.259928 -0.220832 -0.142219 -0.124581 -0.124570 0.429259 0.429261 0.004636 0.010180 -0.010952 -0.278720 -0.278708 0.00000 2.95729148e+00 -4.19783723e-03 -7.81320493e-01 3.00257276e+02 1.71054201e-02 2.99866448e+02 -2.71199070e+01 6.18296986e-02 1.41581418e+02 -8.3493 -5.3360 -2.0480 0.0003 0.0008 0.0009 8.1249 37.0036 42.8451 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.3643 36.9980 42.8404 78.5805 79.6063 84.5505 130.8116 138.0625 183.3593 209.7268 213.0541 250.6668 283.7258 296.9780 369.1227 401.1437 402.2164 408.6758 429.9897 431.5311 459.4990 485.5220 518.4791 536.3550 566.1865 574.5560 586.1420 615.0260 633.0076 652.1284 660.5950 697.3996 704.7130 725.4391 726.8089 761.8685 781.9742 814.8833 844.1190 853.4786 855.2716 864.3068 873.5911 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