Gaussian 09 GINC-KIMIK2020 CBGUSER 000241432 EM64L-G09RevD.01 16-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 340.20569999999975 0 1 AuxInfo=1/0/N:22,23,18,19,14,15,24,25,20,21,16,17,12,13,10,11,26,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s12;s13;s1s3;s2s4;s16s18;s17s19;s6s16;s7s17;s5s8s9;s14;s15;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8848.inp" -scrdir="/scratch/" chk=000241432.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 000241432 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 16 16 16 16 16 14 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 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 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 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 10 20 11 21 12 20 13 21 26 8 24 9 25 26 39 26 40 12 14 13 15 18 19 16 27 17 28 22 24 23 25 22 29 23 30 31 32 33 34 35 36 37 38 1.3891 1.4648 1.3891 1.4648 1.3876 1.4673 1.3876 1.4673 1.1982 1.3683 1.3061 1.3683 1.3061 1.4422 1.0236 1.4422 1.0236 1.4279 1.3743 1.4279 1.3743 1.3769 1.3769 1.4227 1.0923 1.4227 1.0923 1.4007 1.477 1.4007 1.477 1.4126 1.086 1.4126 1.086 1.0979 1.0979 1.0979 1.0979 1.0895 1.0895 1.1001 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 11 12 13 8 9 6 6 26 7 7 26 1 1 12 2 2 13 3 3 10 4 4 11 10 10 16 11 11 17 14 14 22 15 15 23 12 12 22 13 13 23 1 1 1 3 3 31 2 2 2 4 4 33 16 16 18 17 17 19 6 6 16 7 7 17 5 5 8 1 2 3 4 6 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 21 20 21 24 25 26 39 39 26 40 40 12 14 14 13 15 15 10 18 18 11 19 19 16 27 27 17 28 28 22 24 24 23 25 25 22 29 29 23 30 30 3 31 32 31 32 32 4 33 34 33 34 34 18 35 35 19 36 36 16 37 37 17 38 38 8 9 9 106.0792 106.0791 105.9755 105.9754 119.0852 119.085 115.9046 121.9187 122.1767 115.9048 121.9185 122.1767 109.833 127.8301 122.3369 109.8331 127.8299 122.337 110.0015 128.0661 121.9324 110.0017 128.0659 121.9324 116.1111 122.5129 121.376 116.1109 122.5128 121.3763 121.3214 120.5374 118.1412 121.3215 120.5374 118.1411 116.1843 122.243 121.5728 116.1844 122.2425 121.5731 108.1108 107.9272 107.927 107.8256 107.8255 116.9414 108.1107 107.9272 107.9271 107.8255 107.8255 116.9416 122.1139 120.057 117.8291 122.1137 120.0568 117.8295 118.9143 125.9451 115.1406 118.9143 125.9449 115.1408 125.1642 125.1638 109.672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 20 20 10 10 10 21 21 11 11 11 20 20 12 12 12 21 21 13 13 13 24 24 8 8 25 25 9 9 6 6 39 39 7 7 40 40 1 1 14 14 1 1 12 12 2 2 15 15 2 2 13 13 3 3 10 10 4 4 11 11 10 10 27 27 11 11 28 28 14 14 24 24 14 14 22 22 15 15 25 25 15 15 23 23 12 12 29 29 13 13 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 10 10 20 20 20 11 11 21 21 21 12 12 20 20 20 13 13 21 21 21 8 8 24 24 9 9 25 25 26 26 26 26 26 26 26 26 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 22 22 22 22 23 23 23 23 12 14 3 31 32 13 15 4 33 34 10 18 1 31 32 11 19 2 33 34 26 39 16 37 26 40 17 38 5 9 5 9 5 8 5 8 3 18 3 18 16 27 16 27 4 19 4 19 17 28 17 28 22 29 22 29 23 30 23 30 22 24 22 24 23 25 23 25 18 35 18 35 6 37 6 37 19 36 19 36 7 38 7 38 16 35 16 35 17 36 17 36 -0.003 179.9979 0.0047 -116.3752 116.3844 -0.0013 179.999 0.002 -116.3778 116.3816 0.0028 -179.9979 -0.0046 116.4413 -116.4502 0.0011 -179.9991 -0.0019 116.4439 -116.4475 179.9823 0.0181 179.9865 -0.003 179.9769 0.0102 -179.993 -0.0114 -0.0194 179.9837 179.9447 -0.0522 -0.0314 179.9656 179.9352 -0.0678 0.0002 -179.9992 179.9993 0.0 179.999 -0.0043 0.0 179.9967 0.0001 -179.9996 179.9998 0.0001 179.9998 0.0003 0.0001 -179.9994 -179.9991 0.0015 0.0001 -179.9993 179.9998 0.0003 -0.0005 180.0 -0.0001 -179.9992 -179.9969 0.004 0.0002 179.9998 179.9996 -0.0008 0.0002 179.9989 179.9994 -0.002 -0.0563 179.9344 179.9446 -0.0647 -0.0006 -180.0 179.9998 0.0004 0.0179 -179.9656 -179.9825 0.034 -0.0002 -179.9989 179.9992 0.0005 0.0007 -179.9999 -179.9997 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 11060 LenP2D= 34851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.61D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01009 0.01009 0.01070 0.01070 0.01133 0.01133 0.01321 0.01327 0.01672 0.01672 0.01714 0.01714 0.01741 0.01741 0.01804 0.01804 0.01940 0.01940 0.02004 0.02004 0.02018 0.02018 0.02036 0.02036 0.02136 0.02136 0.02191 0.02191 0.02243 0.02243 0.02927 0.02934 0.05244 0.07343 0.07343 0.09237 0.09859 0.11415 0.11550 0.11817 0.11817 0.14063 0.14890 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16021 0.19870 0.21743 0.22000 0.22000 0.22066 0.22451 0.23069 0.23509 0.23586 0.23851 0.24585 0.24633 0.24755 0.24987 0.25000 0.25000 0.25000 0.25000 0.27390 0.30159 0.31512 0.33330 0.33672 0.33792 0.33877 0.33919 0.33919 0.33919 0.34197 0.34545 0.34574 0.34866 0.34897 0.34916 0.35281 0.35297 0.35559 0.35741 0.38071 0.38220 0.38781 0.39280 0.40415 0.40483 0.42400 0.42449 0.43615 0.43773 0.44312 0.44629 0.44739 0.45117 0.46832 0.47256 0.48047 0.48197 0.49391 0.51175 0.51304 0.55800 0.65528 0.68909 0.95573 RFO step: Lambda=-6.78866265D-08. 1 2 0.00028908 0.00000003 0.00000001 0.00000001 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 R39 R40 R41 R42 R43 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 A65 A66 A67 A68 A69 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 2.67805 2.80529 2.67805 2.80529 2.67000 2.81725 2.67000 2.81725 2.35352 2.60404 2.49087 2.60404 2.49087 2.68429 1.95133 2.68429 1.95133 2.67699 2.62483 2.67699 2.62483 2.63873 2.63873 2.71033 2.06444 2.71033 2.06444 2.68870 2.76899 2.68870 2.76899 2.68222 2.06449 2.68222 2.06449 2.08519 2.08518 2.08519 2.08519 2.07154 2.07154 2.09810 2.09810 1.84796 1.84796 1.84284 1.84284 2.05228 2.05229 2.08409 2.09959 2.09950 2.08408 2.09960 2.09951 1.92230 2.22357 2.13732 1.92230 2.22357 2.13732 1.93136 2.22630 2.12552 1.93136 2.22630 2.12552 2.03888 2.14712 2.09719 2.03888 2.14712 2.09718 2.10132 2.10667 2.07519 2.10132 2.10666 2.07520 2.03671 2.11949 2.12699 2.03671 2.11949 2.12699 1.88032 1.90499 1.90498 1.89931 1.89931 1.97276 1.88032 1.90498 1.90499 1.89931 1.89931 1.97276 2.12662 2.08176 2.07481 2.12661 2.08176 2.07481 2.11404 2.13618 2.03297 2.11404 2.13618 2.03297 2.18337 2.18337 1.91644 -0.00012 3.14148 0.00018 -2.05946 2.05982 0.00000 3.14159 0.00001 -2.05963 2.05965 0.00010 -3.14151 -0.00018 2.06312 -2.06347 0.00002 -3.14155 -0.00002 2.06327 -2.06332 3.14133 0.00018 -3.14153 0.00002 3.14145 0.00001 3.14150 -0.00004 -0.00066 3.14107 3.14048 -0.00097 -0.00079 3.14066 3.14064 -0.00109 0.00001 -3.14156 -3.14159 0.00002 3.14158 -0.00004 0.00000 3.14157 -0.00002 3.14156 3.14158 -0.00003 -3.14158 0.00002 0.00001 -3.14158 3.14159 0.00001 -0.00002 3.14158 3.14159 0.00000 0.00002 -3.14157 -0.00002 3.14153 -3.14158 -0.00004 0.00002 -3.14154 -3.14159 0.00005 0.00001 -3.14159 -3.14153 0.00005 0.00014 -3.14142 -3.14150 0.00013 -0.00002 3.14159 3.14153 -0.00005 0.00004 3.14159 -3.14151 0.00004 0.00001 -3.14157 3.14159 0.00001 0.00000 3.14158 -3.14159 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00008 -0.00002 0.00008 -0.00008 0.00005 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 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-0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00006 -0.00010 -0.00001 0.00000 0.00001 0.00009 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -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 0.00001 0.00000 0.00001 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 -0.00005 0.00019 -0.00005 0.00019 -0.00009 0.00007 -0.00004 0.00007 -0.00004 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00008 0.00008 0.00002 0.00002 0.00003 0.00003 -0.00005 0.00009 -0.00004 -0.00005 0.00009 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00005 -0.00003 -0.00001 0.00005 -0.00003 -0.00001 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 0.00008 0.00000 -0.00007 0.00008 0.00000 -0.00007 -0.00010 0.00014 0.00014 0.00002 0.00002 -0.00023 -0.00010 0.00014 0.00014 0.00002 0.00002 -0.00023 -0.00003 0.00005 -0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 0.00007 0.00001 0.00000 -0.00001 -0.00006 0.00004 0.00001 0.00001 -0.00002 0.00011 -0.00015 -0.00001 0.00000 0.00001 0.00014 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00002 -0.00005 -0.00004 0.00003 -0.00006 0.00002 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 0.00000 -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 0.00000 0.00000 2.67805 2.80530 2.67805 2.80529 2.66995 2.81744 2.66995 2.81744 2.35343 2.60411 2.49083 2.60411 2.49083 2.68432 1.95133 2.68433 1.95133 2.67699 2.62483 2.67699 2.62483 2.63876 2.63876 2.71033 2.06445 2.71033 2.06445 2.68869 2.76902 2.68869 2.76902 2.68227 2.06453 2.68228 2.06453 2.08523 2.08522 2.08522 2.08522 2.07157 2.07157 2.09813 2.09813 1.84804 1.84804 1.84286 1.84286 2.05231 2.05231 2.08404 2.09968 2.09946 2.08403 2.09969 2.09946 1.92227 2.22358 2.13734 1.92227 2.22358 2.13733 1.93139 2.22636 2.12544 1.93139 2.22636 2.12544 2.03893 2.14709 2.09717 2.03893 2.14709 2.09717 2.10129 2.10663 2.07526 2.10129 2.10662 2.07527 2.03679 2.11948 2.12691 2.03679 2.11948 2.12691 1.88022 1.90513 1.90512 1.89933 1.89933 1.97253 1.88022 1.90512 1.90513 1.89933 1.89933 1.97253 2.12658 2.08181 2.07480 2.12658 2.08181 2.07480 2.11404 2.13618 2.03296 2.11404 2.13619 2.03296 2.18340 2.18340 1.91639 -0.00014 3.14147 0.00020 -2.05949 2.05989 0.00001 3.14159 0.00000 -2.05969 2.05970 0.00011 -3.14150 -0.00020 2.06323 -2.06362 0.00002 -3.14156 -0.00001 2.06341 -2.06344 3.14133 0.00018 -3.14153 0.00002 3.14144 0.00002 3.14149 -0.00004 -0.00064 3.14102 3.14050 -0.00102 -0.00083 3.14069 3.14058 -0.00108 0.00001 -3.14156 3.14159 0.00002 3.14158 -0.00005 0.00000 3.14157 -0.00002 3.14156 3.14159 -0.00003 -3.14157 0.00003 0.00001 -3.14158 -3.14159 0.00001 -0.00002 3.14158 3.14159 0.00000 0.00002 -3.14157 -0.00002 3.14152 -3.14158 -0.00004 0.00002 -3.14154 -3.14158 0.00005 0.00002 -3.14159 -3.14153 0.00005 0.00013 -3.14142 -3.14151 0.00012 -0.00002 3.14159 3.14153 -0.00005 0.00005 3.14159 -3.14150 0.00003 0.00001 -3.14157 3.14159 0.00001 0.00000 3.14158 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.001038 0.000289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.103279e-08 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 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 10 20 11 21 12 20 13 21 26 8 24 9 25 26 39 26 40 12 14 13 15 18 19 16 27 17 28 22 24 23 25 22 29 23 30 31 32 33 34 35 36 37 38 1.4172 1.4845 1.4172 1.4845 1.4129 1.4908 1.4129 1.4908 1.2454 1.378 1.3181 1.378 1.3181 1.4205 1.0326 1.4205 1.0326 1.4166 1.389 1.4166 1.389 1.3964 1.3964 1.4342 1.0925 1.4342 1.0925 1.4228 1.4653 1.4228 1.4653 1.4194 1.0925 1.4194 1.0925 1.1034 1.1034 1.1034 1.1034 1.0962 1.0962 1.1103 1.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A65 A66 A67 A68 A69 10 11 12 13 8 9 6 6 26 7 7 26 1 1 12 2 2 13 3 3 10 4 4 11 10 10 16 11 11 17 14 14 22 15 15 23 12 12 22 13 13 23 1 1 1 3 3 31 2 2 2 4 4 33 16 16 18 17 17 19 6 6 16 7 7 17 5 5 8 1 2 3 4 6 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 21 20 21 24 25 26 39 39 26 40 40 12 14 14 13 15 15 10 18 18 11 19 19 16 27 27 17 28 28 22 24 24 23 25 25 22 29 29 23 30 30 3 31 32 31 32 32 4 33 34 33 34 34 18 35 35 19 36 36 16 37 37 17 38 38 8 9 9 105.8806 105.8806 105.5868 105.5868 117.5872 117.5875 119.4094 120.2979 120.2927 119.4092 120.298 120.2928 110.1394 127.4012 122.4593 110.1394 127.4014 122.4592 110.6588 127.5577 121.7834 110.6589 127.5576 121.7835 116.8192 123.0209 120.1599 116.8193 123.0209 120.1598 120.3968 120.7034 118.8998 120.3968 120.7029 118.9003 116.6951 121.4376 121.8673 116.6952 121.4376 121.8673 107.7344 109.1476 109.1473 108.8222 108.8223 113.0306 107.7344 109.1474 109.1477 108.8222 108.8223 113.0306 121.8462 119.2759 118.8779 121.846 119.2759 118.8781 121.1258 122.3938 116.4804 121.1254 122.394 116.4807 125.098 125.098 109.804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 20 10 10 10 21 21 11 11 11 20 20 12 12 12 21 21 13 13 13 24 24 8 8 25 25 9 9 6 6 39 39 7 7 40 40 1 1 14 14 1 1 12 12 2 2 15 15 2 2 13 13 3 3 10 10 4 4 11 11 10 10 27 27 11 11 28 28 14 14 24 24 14 14 22 22 15 15 25 25 15 15 23 23 12 12 29 29 13 13 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 10 10 20 20 20 11 11 21 21 21 12 12 20 20 20 13 13 21 21 21 8 8 24 24 9 9 25 25 26 26 26 26 26 26 26 26 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 22 22 22 22 23 23 23 12 14 3 31 32 13 15 4 33 34 10 18 1 31 32 11 19 2 33 34 26 39 16 37 26 40 17 38 5 9 5 9 5 8 5 8 3 18 3 18 16 27 16 27 4 19 4 19 17 28 17 28 22 29 22 29 23 30 23 30 22 24 22 24 23 25 23 25 18 35 18 35 6 37 6 37 19 36 19 36 7 38 7 38 16 35 16 35 17 36 17 -0.007 179.9937 0.0105 -117.9982 118.0192 0.0001 179.9997 0.0007 -118.0079 118.0095 0.0059 -179.9952 -0.01 118.2082 -118.228 0.0013 -179.9977 -0.0012 118.2168 -118.2196 179.9847 0.0105 -179.9961 0.0014 179.9916 0.0008 179.9949 -0.0024 -0.0381 179.9701 179.9361 -0.0557 -0.0454 179.9465 179.9454 -0.0627 0.0007 -179.9982 180.0001 0.0011 179.9993 -0.0023 0.0001 179.9985 -0.0009 179.9981 179.9994 -0.0015 -179.9991 0.0014 0.0005 -179.9991 -180.0 0.0004 -0.0012 179.9992 180.0 0.0 0.0011 -179.9989 -0.001 179.9962 -179.9994 -0.0023 0.0009 -179.9969 -179.9996 0.0027 0.0008 -180.0 -179.9964 0.0028 0.0078 -179.9899 -179.995 0.0074 -0.0013 179.9996 179.9965 -0.0026 0.0025 180.0 -179.9953 0.0022 0.0003 -179.9989 179.9999 0.0007 0.0003 179.9994 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 340.20569999999975 AuxInfo=1/0/N:22,23,18,19,14,15,24,25,20,21,16,17,12,13,10,11,26,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s12;s13;s1s3;s2s4;s16s18;s17s19;s6s16;s7s17;s5s8s9;s14;s15;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.751060 0.000000 2.373768 14.797374 0.000000 14.797373 2.373769 16.730177 0.000000 6.684374 6.684379 8.395469 8.395471 0.000000 5.232955 9.380386 6.339606 10.941286 2.741618 0.000000 9.380380 5.232952 10.941286 6.339601 2.741617 4.753157 0.000000 6.580440 8.565644 7.691557 9.930313 2.346528 1.368301 3.616710 0.000000 8.565640 6.580437 9.930315 7.691550 2.346525 3.616709 1.368301 2.358083 0.000000 1.389078 12.508294 2.306403 14.424616 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0.24625 1.17458 0.81396 0.77937 0.60935 0.70042 0.77743 1.03511 0.05296 0.05324 0.22234 1.17458 0.81396 0.77937 0.60935 0.70036 0.77750 1.03510 0.05296 0.05324 0.22234 1.17433 0.81409 0.74860 0.54541 0.91225 0.93749 0.78089 0.06024 0.16681 0.26304 1.17433 0.81409 0.74860 0.54541 0.91226 0.93748 0.78089 0.06021 0.16684 0.26303 1.17433 0.81413 0.76305 0.51339 0.88878 0.92491 0.80242 0.04167 0.23933 0.24586 1.17433 0.81413 0.76305 0.51339 0.88877 0.92493 0.80242 0.04166 0.23934 0.24586 1.17443 0.81448 0.79723 0.06633 0.84720 0.86987 0.79474 0.10302 0.04655 0.13845 0.50428 0.18908 0.50428 0.18908 0.51410 0.23077 0.51410 0.23077 0.51671 0.24260 0.51671 0.24260 0.51671 0.24260 0.51671 0.24260 0.51846 0.25468 0.51846 0.25468 0.51670 0.26914 0.51670 0.26914 0.49791 0.24196 0.49791 0.24196 -0.0009 -5.2315 -0.0150 5.2315 -117.3233 -118.0137 -152.4372 -0.0029 0.0029 0.0789 11.9347 11.2444 -23.1791 -0.0029 0.0029 0.0789 -0.1135 -24.9959 -0.3556 -0.1133 136.5600 0.1804 -0.0769 21.4700 -0.2894 -0.1393 -26987.3738 -1898.8546 -165.5829 2.8941 -1.5616 1.7072 -1.6475 -0.8609 -2.1798 -3901.9852 -4861.4750 -384.4198 2.2357 0.1172 0.7986 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 0 0 0 0 0 340.20569999999975 AuxInfo=1/0/N:22,23,18,19,14,15,24,25,20,21,16,17,12,13,10,11,26,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s12;s13;s1s3;s2s4;s16s18;s17s19;s6s16;s7s17;s5s8s9;s14;s15;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.653171 0.000000 2.403029 15.578520 0.000000 15.578536 2.403029 17.352452 0.000000 6.983651 6.983585 8.676469 8.676419 0.000000 5.309917 9.689897 6.426281 11.171269 2.819064 0.000000 9.689949 5.309895 11.171296 6.426265 2.819059 4.812033 0.000000 6.676858 8.735835 7.775851 10.039769 2.367104 1.377997 3.617151 0.000000 8.735878 6.676833 10.039790 7.775840 2.367104 3.617153 1.377997 2.324363 0.000000 1.417161 13.251699 2.327088 15.034991 6.358943 4.264781 8.909172 5.640951 7.834195 0.000000 13.251715 1.417162 15.034989 2.327088 6.358891 8.909137 4.264762 7.834166 5.640933 12.714951 0.000000 2.323258 14.451903 1.412903 16.142597 7.490232 5.093894 9.882160 6.421211 8.710328 1.416602 13.837830 0.000000 14.451929 2.323258 16.142604 1.412902 7.490190 9.882140 5.093881 8.710314 6.421203 13.837841 1.416601 14.902058 0.000000 2.515729 11.994595 3.646756 13.715210 5.045670 2.880867 7.534977 4.258565 6.446010 1.388999 11.402603 2.459302 12.496849 0.000000 11.994621 2.515730 13.715214 3.646755 5.045626 7.534947 2.880848 6.445982 4.258545 11.402611 1.388999 12.496843 2.459300 10.073977 0.000000 3.765576 12.073271 4.196098 13.595744 5.114275 2.425127 7.228975 3.673287 5.991203 2.404998 11.328119 2.797670 12.306422 1.434245 9.957236 0.000000 12.073317 3.765578 13.595767 4.196097 5.114258 7.228972 2.425122 5.991200 3.673286 11.328149 2.404999 12.306437 2.797669 9.957262 1.434245 9.637678 0.000000 3.647927 14.548782 2.520185 16.076577 7.575459 4.905584 9.694143 6.102692 8.426884 2.457707 13.811926 1.396357 14.780202 2.897593 12.440083 2.483966 12.090955 0.000000 14.548825 3.647926 16.076601 2.520182 7.575436 9.694146 4.905579 8.426890 6.102697 13.811955 2.457706 14.780219 1.396356 12.440109 2.897591 12.090961 2.483965 14.528517 0.000000 1.484498 15.135241 1.490824 17.045960 8.422792 6.555472 11.087610 7.933454 10.077863 2.315902 14.718873 2.313183 15.905202 3.677007 13.450568 4.665221 13.487478 3.683330 15.968243 0.000000 15.135241 1.484497 17.045945 1.490825 8.422728 11.087564 6.555452 10.077826 7.933433 14.718858 2.315902 15.905179 2.313183 13.450546 3.677007 13.487436 4.665221 15.968203 3.683329 16.616784 0.000000 4.182797 13.386971 3.753092 14.819499 6.472411 3.697117 8.406250 4.791661 7.105706 2.780871 12.583158 2.396910 13.500122 2.479211 11.201250 1.422799 10.778606 1.419371 13.194642 4.652938 14.780655 0.000000 13.387025 4.182800 14.819531 3.753092 6.472401 8.406262 3.697118 7.105719 4.791672 12.583198 2.780874 13.500148 2.396911 11.201286 2.479211 10.778621 1.422799 13.194648 1.419372 14.780704 4.652940 11.844570 0.000000 5.027344 10.942965 5.661135 12.333720 4.133019 1.318111 5.919026 2.306207 4.626263 3.760105 10.105482 4.262278 11.012880 2.519965 8.721130 1.465285 8.296757 3.806088 10.724659 6.065364 12.319499 2.487269 9.388645 0.000000 10.943016 5.027341 12.333746 5.661134 4.133015 5.919031 1.318111 4.626267 2.306211 10.105517 3.760102 11.012899 4.262278 8.721162 2.519959 8.296762 1.465286 10.724656 3.806093 12.319543 6.065362 9.388634 2.487275 6.919629 0.000000 7.347821 7.347775 8.756654 8.756626 1.245429 2.416390 2.416388 1.420464 1.420465 6.505714 6.505680 7.466505 7.466482 5.125799 5.125767 4.841478 4.841471 7.320234 7.320229 8.714353 8.714311 6.077736 6.077740 3.605749 3.605750 0.000000 2.852825 11.066492 4.512038 12.871068 4.205111 2.574927 6.850217 3.894278 5.884664 2.185542 10.547464 3.462722 11.695185 1.092455 9.249377 2.196574 9.248201 3.989959 11.729407 4.239345 12.534646 3.467423 10.545497 2.749418 8.093405 4.495233 0.000000 11.066508 2.852828 12.871061 4.512038 4.205053 6.850168 2.574899 5.884617 3.894243 10.547459 2.185542 11.695168 3.462720 9.249362 1.092455 9.248159 2.196572 11.729367 3.989957 12.534660 4.239346 10.545445 3.467422 8.093354 2.749406 4.495184 8.373791 0.000000 4.498436 15.547936 2.833653 17.016103 8.594019 5.867757 10.606545 6.992804 9.306380 3.452581 14.771651 2.175922 15.700281 3.990026 13.392375 3.479901 12.979486 1.092483 15.391485 4.226176 16.954154 2.201242 14.035905 4.687668 11.585991 8.266697 5.082421 12.715470 0.000000 15.547985 4.498434 17.016134 2.833649 8.594002 10.606557 5.867756 9.306395 6.992815 14.771687 3.452581 15.700306 2.175921 13.392410 3.990025 12.979502 3.479900 15.391493 1.092484 16.954199 4.226174 14.035908 2.201243 11.586005 4.687675 8.266699 12.715517 5.082419 16.223570 0.000000 2.120347 15.557024 2.121698 17.503988 8.940987 7.173966 11.626868 8.541447 10.648776 3.044711 15.181447 3.040379 16.386057 4.342930 13.932757 5.347764 14.009734 4.347146 16.482166 1.103435 17.038280 5.334840 15.314428 6.722788 12.867938 9.279100 4.830767 13.000613 4.813802 17.476515 0.000000 2.120340 15.558060 2.121696 17.504819 8.941439 7.174202 11.627279 8.541730 10.648997 3.044855 15.182269 3.040519 16.386762 4.343120 13.933478 5.347992 14.010195 4.347321 16.482653 1.103431 17.039307 5.335059 15.314786 6.723056 12.868236 9.279416 4.830951 13.001442 4.813953 17.476932 1.840600 0.000000 15.557488 2.120342 17.504498 2.121697 8.941069 11.627121 7.174077 10.648989 8.541594 15.181888 3.044776 16.386527 3.040439 13.933143 4.343018 14.010095 5.347865 16.482611 4.347212 17.038797 1.103433 15.314820 5.334931 12.868246 6.722916 9.279236 13.000972 4.830858 17.476977 4.813852 17.494779 17.398779 0.000000 15.557589 2.120345 17.504271 2.121699 8.941225 11.626928 7.174051 10.648707 8.541540 15.181790 3.044791 16.386239 3.040460 13.933038 4.343034 14.009745 5.347892 16.482122 4.347252 17.038783 1.103433 15.314291 5.334972 12.867834 6.722924 9.279194 13.001047 4.830864 17.476374 4.813898 17.397711 17.495889 1.840599 0.000000 5.278105 13.580966 4.672239 14.860704 6.819703 4.001997 8.438240 4.853743 7.086347 3.876995 12.682875 3.392478 13.506174 3.466622 11.293939 2.179786 10.737015 2.172362 13.089813 5.690019 14.931496 1.096213 11.706588 2.686931 9.304785 6.234182 4.365388 10.728140 2.525766 13.872414 6.351528 6.351760 15.488372 15.487680 0.000000 13.581033 5.278107 14.860749 4.672239 6.819709 8.438271 4.002007 7.086378 4.853767 12.682929 3.876997 13.506214 3.392480 11.293992 3.466623 10.737048 2.179786 13.089834 2.172365 14.931557 5.690021 11.706605 1.096213 9.304815 2.686942 6.234202 10.728210 4.365388 13.872424 2.525769 15.488002 15.488178 6.351624 6.351668 11.468777 0.000000 5.946536 11.289073 6.250103 12.493816 4.765807 2.130294 6.082134 2.566809 4.718570 4.602511 10.341058 4.838387 11.131724 3.494260 8.952790 2.197851 8.356484 4.078400 10.706054 6.851103 12.609812 2.659900 9.325219 1.110265 6.921083 3.984420 3.845626 8.441832 4.769045 11.496187 7.513063 7.513383 13.183212 13.182576 2.384234 9.112349 0.000000 11.289125 5.946539 12.493841 6.250113 4.765810 6.082148 2.130296 4.718584 2.566817 10.341095 4.602515 11.131744 4.838397 8.952827 3.494257 8.356496 2.197854 10.706052 4.078416 12.609855 6.851109 9.325212 2.659916 6.921092 1.110265 3.984429 8.441888 3.845616 11.496174 4.769065 13.182898 13.182982 7.513222 7.513237 9.112323 2.384255 6.744402 0.000000 7.341728 9.125432 8.182133 10.211694 3.272949 2.097821 3.841000 1.032600 2.463090 6.189321 8.103208 6.786405 8.838272 4.848471 6.721626 3.988777 6.053473 6.259879 8.393002 8.504862 10.396207 4.870292 7.014413 2.524562 4.610867 2.136285 4.669337 6.310101 7.040630 9.190959 9.131086 9.131449 10.991625 10.991062 4.697179 6.836479 2.313101 4.456479 0.000000 9.125464 7.341715 10.211702 8.182138 3.272950 3.841002 2.097822 2.463091 1.032600 8.103227 6.189316 8.838276 6.786412 6.721648 4.848461 6.053471 3.988784 8.392985 6.259900 10.396231 8.504856 7.014392 4.870316 4.610862 2.524570 2.136287 6.310143 4.669310 9.190932 7.040659 10.991376 10.991364 9.131286 9.131236 6.836440 4.697216 4.456464 2.313116 2.151365 0.000000 0.7528571 0.0414663 0.0393225 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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 10930 LenP2D= 34425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.08D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1249.26017560019 -1249.02202814338 0.238147456807 -1249.55530785831 -0.533279714928 -1249.61174328454 -0.056435426228 -1249.64314171805 -0.031398433513 -1249.65334115721 -0.010199439157 -1249.65410391794 -0.000762760729 -1249.65413273995 -0.000028822010 -1249.65414644018 -0.000013700234 -1249.65414740518 -0.000000965002 -1249.65414607103 0.000001334148 -1249.65414790482 -0.000001833787 -1249.65414789568 0.000000009143 -1249.65414791049 -0.000000014813 -1249.65414791110 -0.000000000613 -1249.65414791113 -0.000000000027 -1249.65414791120 -0.000000000067 -1249.65414791 17 1.245077596166e+03 -6.835739061940e+03 2.383465119112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.62090251e-04 -2.05821407e+00 -5.89311962e-03 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 8 8 8 8 8 7 7 7 7 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 1 1 -0.007041478 0.013768400 0.000008379 0.007046686 0.013765356 0.000042996 0.016331269 -0.001739172 0.000008121 -0.016332243 -0.001731879 -0.000006974 0.000012177 0.066549819 0.000175580 -0.002529643 -0.000020868 -0.000015017 0.002527449 -0.000022602 0.000003896 -0.013847833 0.014006228 0.000032668 0.013853155 0.014000460 0.000042460 0.008695741 -0.013772616 -0.000007018 -0.008697503 -0.013768061 -0.000042642 -0.014175392 0.006807658 -0.000001429 0.014176252 0.006800750 0.000023628 -0.007216457 0.004574389 0.000006603 0.007214656 0.004571518 0.000018866 -0.019049555 -0.007765281 -0.000020612 0.019044364 -0.007771211 -0.000018328 0.001787821 -0.008461668 -0.000007649 -0.001793232 -0.008460678 -0.000028187 0.003298438 0.006442449 0.000008755 -0.003296924 0.006442866 0.000020038 0.008112697 -0.008230120 -0.000010758 -0.008112047 -0.008225267 -0.000029258 0.017491435 0.008770723 0.000013578 -0.017483380 0.008779196 0.000005710 -0.000015630 -0.082243737 -0.000212132 -0.000836880 -0.001773883 -0.000003035 0.000837657 -0.001773762 -0.000005629 0.004071608 -0.001693173 0.000000927 -0.004071602 -0.001692017 -0.000005906 0.004302930 0.006397542 -0.000852333 0.004301759 0.006395848 0.000873717 -0.004299997 0.006395447 0.000882137 -0.004300416 0.006401031 -0.000844020 -0.001969454 -0.004498661 -0.000006222 0.001967444 -0.004500650 -0.000012322 -0.004470916 -0.005634688 -0.000002754 0.004468861 -0.005638652 -0.000007490 -0.001288492 -0.005725229 -0.000010184 0.001286676 -0.005725805 -0.000018163 0.082243737 0.011836220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1249.66617599643 -1249.66625657245 -0.000080576026 -1249.66638275618 -0.000126183729 -1249.66637852207 0.000004234109 -1249.66638345369 -0.000004931620 -1249.66638346581 -0.000000012114 -1249.66638353264 -0.000000066836 -1249.66638353805 -0.000000005406 -1249.66638353843 -0.000000000379 -1249.66638353850 -0.000000000070 -1249.66638353852 -0.000000000025 -1249.66638354 11 1.244111835705e+03 -6.785288126076e+03 2.358711666467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V V V V V -18.818270 -18.818270 -18.814106 -18.814105 -18.737582 -14.071906 -14.071905 -14.047561 -14.047559 -10.036427 -10.022026 -10.022026 -9.977477 -9.977476 -9.975394 -9.975393 -9.947778 -9.947777 -9.928824 -9.928823 -9.922350 -9.922350 -9.919420 -9.919419 -9.914282 -9.914281 -1.034210 -1.034210 -0.986635 -0.951125 -0.951124 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2.179276 1.478595 2.296633 1.411061 2.713923 2.703041 1.512596 1.512914 2.070222 3.163043 2.211756 1.842887 2.008194 2.415484 1.853825 2.440460 2.480115 2.268286 2.628257 2.793425 3.373303 2.094149 2.796796 2.027498 2.689401 2.557502 2.184404 2.863187 2.251537 2.111514 2.395959 2.300670 2.674934 2.666867 2.319066 2.329512 2.698683 2.647751 2.791070 2.738197 2.733303 2.698878 2.551481 2.635710 2.850217 2.818210 2.729413 2.603094 2.708698 2.857810 2.893912 2.891364 2.917168 2.772521 2.670318 2.797460 2.807364 2.895899 2.763403 2.986649 2.957594 2.714089 2.620207 2.563307 2.563383 2.924125 2.661653 2.927640 2.799479 2.724946 3.103544 2.952280 2.691188 2.666790 2.784438 2.711789 3.228723 3.324221 3.196276 3.317593 2.891808 2.897517 3.871165 4.024599 5.070944 5.376258 5.380873 5.479136 5.468163 57.409532 57.409797 57.397025 57.394381 57.394381 57.408894 57.408887 57.406121 57.406048 57.402476 57.402415 57.391347 57.391267 57.400410 57.400555 57.382654 57.382620 80.092217 80.094287 80.045676 80.048487 105.844672 105.844645 105.841757 105.839095 105.844565 1.244111835705D+03 PT2728.900S 2018-01-16T02:45:42.000+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 36 37 38 39 40 O O O O O N N N N 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 H H -0.246912 -0.246912 -0.244803 -0.244803 -0.155061 0.059202 0.059199 -0.439057 -0.439057 0.210907 0.210908 0.168065 0.168064 -0.489028 -0.489029 0.510389 0.510389 -0.339638 -0.339637 -0.218749 -0.218749 -0.403158 -0.403158 -0.407853 -0.407854 0.347712 0.306639 0.306639 0.255132 0.255132 0.240692 0.240691 0.240692 0.240691 0.226864 0.226866 0.214158 0.214160 0.260135 0.260134 0.00000 -14.07191 -14.07190 -14.04756 -14.04756 -10.03643 -10.02203 -10.02203 -9.97748 -9.97748 -9.97539 -9.97539 -9.94778 -9.94778 -9.92882 -9.92882 -9.92235 -9.92235 -9.91942 -9.91942 -9.91428 -9.91428 -1.03421 -1.03421 -0.98664 -0.95112 -0.95112 -0.94118 -0.92264 -0.81422 -0.79909 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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0.80152 0.03914 0.23107 0.24851 1.17434 0.81412 0.76352 0.51616 0.89505 0.91120 0.80152 0.03912 0.23109 0.24851 1.17445 0.81454 0.79778 0.06701 0.84053 0.86533 0.79475 0.11208 0.03598 0.14660 0.50436 0.19136 0.50436 0.19136 0.51094 0.23683 0.51094 0.23683 0.51425 0.24591 0.51425 0.24591 0.51425 0.24591 0.51425 0.24591 0.51498 0.25924 0.51498 0.25924 0.51368 0.28237 0.51368 0.28237 0.49602 0.24824 0.49602 0.24824 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 36 37 38 39 40 O O O O O N N N N 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 H H -0.262106 -0.262106 -0.259708 -0.259709 -0.201704 0.052575 0.052575 -0.421623 -0.421625 0.220544 0.220544 0.172967 0.172967 -0.485453 -0.485451 0.509398 0.509396 -0.330935 -0.330935 -0.202133 -0.202133 -0.395187 -0.395189 -0.394631 -0.394630 0.350936 0.304282 0.304284 0.252238 0.252238 0.239841 0.239846 0.239844 0.239843 0.225780 0.225780 0.203950 0.203952 0.255738 0.255738 0.00000 -3.70617248e-04 -2.32512687e+00 -4.02777404e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0009 -5.9099 -0.0102 5.9099 -110.7671 -124.3817 -153.2359 -0.0054 0.0045 0.0614 18.6945 5.0798 -23.7743 -0.0054 0.0045 0.0614 -0.0810 -31.8366 -0.3310 -0.1288 164.2443 0.2953 -0.0774 18.0671 -0.2534 -0.0977 -27746.1158 -1692.8342 -166.6640 2.9167 -1.3220 1.8868 -1.5475 -0.6886 -1.8604 -4212.5192 -5200.0640 -339.6710 2.3963 0.0838 0.8587 0 -1249.6663835 4.245E-9 2.482E-5 13.8988869,3.776744,-17.6756309,-0.0040497,0.0033722,0.0456783 C01 [X(C17H14N4O5)] -0.0003706 -2.3251269 -0.0040278 @ 0.000010749 -0.000018391 -0.000000848 -0.000010785 -0.000018360 -0.000000529 -0.000011128 -0.000083235 -0.000000762 0.000011093 -0.000083216 -0.000000560 -0.000000012 -0.000075192 -0.000007015 0.000052131 0.000009322 -0.000001095 -0.000052122 0.000009343 -0.000001003 -0.000027944 -0.000033432 -0.000003419 0.000027925 -0.000033406 -0.000003161 -0.000016871 -0.000014221 0.000000266 0.000016896 -0.000014215 0.000000073 0.000049827 0.000037092 0.000000385 -0.000049843 0.000037131 0.000000278 0.000001491 -0.000009206 -0.000000194 -0.000001487 -0.000009188 -0.000000117 0.000004330 -0.000008741 0.000000217 -0.000004298 -0.000008721 0.000000386 -0.000016423 0.000015294 0.000000082 0.000016414 0.000015274 0.000000049 -0.000055933 0.000068819 0.000000021 0.000056019 0.000068857 0.000000054 -0.000012785 -0.000007533 0.000000102 0.000012787 -0.000007483 0.000000123 -0.000018887 0.000034065 0.000000139 0.000018859 0.000034109 -0.000000241 0.000000011 0.000094256 0.000017059 -0.000000639 0.000002522 0.000000008 0.000000653 0.000002527 -0.000000048 0.000008710 -0.000012642 0.000000121 -0.000008718 -0.000012603 0.000000079 0.000026157 0.000017411 -0.000004176 0.000026206 0.000017345 0.000004328 -0.000026185 0.000017356 0.000004207 -0.000026157 0.000017481 -0.000004294 0.000001286 -0.000011799 0.000000177 -0.000001297 -0.000011784 0.000000170 -0.000001422 -0.000012419 0.000000036 0.000001397 -0.000012433 0.000000147 -0.000010199 0.000000019 -0.000000250 0.000010195 0.000000001 -0.000000794 340.20569999999975 AuxInfo=1/0/N:22,23,18,19,14,15,24,25,20,21,16,17,12,13,10,11,26,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s12;s13;s1s3;s2s4;s16s18;s17s19;s6s16;s7s17;s5s8s9;s14;s15;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000241432 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.20569999999975 0 1 AuxInfo=1/0/N:22,23,18,19,14,15,24,25,20,21,16,17,12,13,10,11,26,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s12;s13;s1s3;s2s4;s16s18;s17s19;s6s16;s7s17;s5s8s9;s14;s15;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13852.inp" -scrdir="/scratch/" chk=000241432-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 000241432 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 16 16 16 16 16 14 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 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 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| 0.000093 0.000025 0.004035 0.001237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.063678e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1932.7982754630 288 680 288 92 92 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 40 40 40 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 0 0 0 0 0 340.20569999999975 AuxInfo=1/0/N:22,23,18,19,14,15,24,25,20,21,16,17,12,13,10,11,26,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s12;s13;s1s3;s2s4;s16s18;s17s19;s6s16;s7s17;s5s8s9;s14;s15;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.653171 0.000000 2.403029 15.578520 0.000000 15.578536 2.403028 17.352452 0.000000 6.983651 6.983586 8.676469 8.676419 0.000000 5.309917 9.689898 6.426280 11.171269 2.819064 0.000000 9.689949 5.309896 11.171296 6.426266 2.819059 4.812033 0.000000 6.676859 8.735835 7.775852 10.039769 2.367104 1.377998 3.617150 0.000000 8.735878 6.676833 10.039789 7.775840 2.367104 3.617153 1.377997 2.324362 0.000000 1.417162 13.251699 2.327088 15.034991 6.358943 4.264780 8.909172 5.640951 7.834195 0.000000 13.251716 1.417161 15.034989 2.327087 6.358891 8.909138 4.264763 7.834166 5.640933 12.714951 0.000000 2.323258 14.451903 1.412903 16.142596 7.490231 5.093894 9.882159 6.421211 8.710327 1.416601 13.837830 0.000000 14.451929 2.323257 16.142605 1.412902 7.490191 9.882141 5.093882 8.710314 6.421204 13.837842 1.416601 14.902058 0.000000 2.515729 11.994595 3.646757 13.715209 5.045669 2.880867 7.534977 4.258565 6.446010 1.388999 11.402603 2.459302 12.496848 0.000000 11.994622 2.515730 13.715214 3.646755 5.045627 7.534947 2.880849 6.445982 4.258546 11.402611 1.388999 12.496843 2.459300 10.073977 0.000000 3.765576 12.073271 4.196097 13.595745 5.114274 2.425127 7.228975 3.673287 5.991202 2.404997 11.328119 2.797669 12.306422 1.434245 9.957237 0.000000 12.073318 3.765578 13.595767 4.196097 5.114258 7.228972 2.425123 5.991200 3.673286 11.328149 2.404999 12.306436 2.797670 9.957261 1.434246 9.637678 0.000000 3.647927 14.548782 2.520185 16.076577 7.575458 4.905583 9.694143 6.102692 8.426884 2.457706 13.811926 1.396357 14.780202 2.897593 12.440083 2.483966 12.090954 0.000000 14.548826 3.647925 16.076602 2.520182 7.575436 9.694146 4.905580 8.426890 6.102698 13.811956 2.457706 14.780219 1.396356 12.440109 2.897591 12.090961 2.483966 14.528517 0.000000 1.484498 15.135242 1.490823 17.045960 8.422792 6.555472 11.087610 7.933454 10.077863 2.315902 14.718873 2.313183 15.905203 3.677008 13.450569 4.665220 13.487478 3.683330 15.968243 0.000000 15.135241 1.484496 17.045945 1.490825 8.422729 11.087565 6.555452 10.077826 7.933433 14.718858 2.315902 15.905179 2.313183 13.450545 3.677007 13.487436 4.665221 15.968203 3.683329 16.616784 0.000000 4.182797 13.386971 3.753092 14.819498 6.472410 3.697116 8.406249 4.791661 7.105705 2.780871 12.583158 2.396910 13.500122 2.479211 11.201249 1.422798 10.778605 1.419371 13.194642 4.652938 14.780654 0.000000 13.387026 4.182799 14.819531 3.753091 6.472401 8.406263 3.697119 7.105719 4.791673 12.583198 2.780873 13.500148 2.396911 11.201286 2.479211 10.778621 1.422799 13.194648 1.419372 14.780704 4.652939 11.844570 0.000000 5.027345 10.942965 5.661135 12.333720 4.133018 1.318111 5.919025 2.306207 4.626262 3.760105 10.105482 4.262278 11.012880 2.519966 8.721130 1.465286 8.296756 3.806088 10.724659 6.065365 12.319498 2.487269 9.388645 0.000000 10.943016 5.027340 12.333746 5.661134 4.133015 5.919031 1.318111 4.626267 2.306211 10.105516 3.760102 11.012898 4.262279 8.721162 2.519959 8.296762 1.465285 10.724655 3.806093 12.319543 6.065362 9.388633 2.487276 6.919628 0.000000 7.347821 7.347775 8.756654 8.756626 1.245428 2.416390 2.416387 1.420465 1.420465 6.505714 6.505680 7.466504 7.466483 5.125798 5.125768 4.841478 4.841471 7.320234 7.320229 8.714353 8.714311 6.077735 6.077741 3.605748 3.605750 0.000000 2.852826 11.066492 4.512039 12.871067 4.205111 2.574927 6.850216 3.894278 5.884663 2.185543 10.547463 3.462722 11.695185 1.092455 9.249377 2.196574 9.248200 3.989959 11.729407 4.239346 12.534646 3.467423 10.545497 2.749418 8.093404 4.495232 0.000000 11.066509 2.852827 12.871062 4.512037 4.205053 6.850169 2.574899 5.884617 3.894244 10.547459 2.185542 11.695168 3.462720 9.249362 1.092455 9.248160 2.196572 11.729368 3.989957 12.534661 4.239345 10.545445 3.467422 8.093354 2.749406 4.495185 8.373791 0.000000 4.498436 15.547936 2.833653 17.016103 8.594019 5.867757 10.606545 6.992804 9.306380 3.452581 14.771651 2.175923 15.700281 3.990027 13.392376 3.479901 12.979486 1.092484 15.391485 4.226176 16.954154 2.201243 14.035905 4.687668 11.585991 8.266698 5.082422 12.715470 0.000000 15.547986 4.498434 17.016135 2.833649 8.594002 10.606558 5.867757 9.306395 6.992816 14.771688 3.452581 15.700306 2.175921 13.392410 3.990025 12.979502 3.479901 15.391494 1.092484 16.954200 4.226174 14.035909 2.201243 11.586005 4.687676 8.266700 12.715517 5.082419 16.223571 0.000000 2.120346 15.557025 2.121698 17.503987 8.940987 7.173966 11.626867 8.541447 10.648776 3.044710 15.181447 3.040379 16.386057 4.342930 13.932757 5.347763 14.009734 4.347145 16.482166 1.103435 17.038280 5.334840 15.314428 6.722788 12.867938 9.279100 4.830767 13.000614 4.813802 17.476515 0.000000 2.120340 15.558061 2.121696 17.504818 8.941438 7.174202 11.627279 8.541730 10.648997 3.044855 15.182269 3.040520 16.386762 4.343121 13.933478 5.347992 14.010195 4.347320 16.482653 1.103430 17.039307 5.335059 15.314787 6.723057 12.868236 9.279416 4.830951 13.001442 4.813953 17.476933 1.840599 0.000000 15.557489 2.120342 17.504499 2.121697 8.941070 11.627121 7.174078 10.648989 8.541594 15.181889 3.044776 16.386527 3.040438 13.933143 4.343017 14.010095 5.347865 16.482611 4.347211 17.038798 1.103433 15.314820 5.334930 12.868245 6.722916 9.279236 13.000971 4.830857 17.476977 4.813852 17.494779 17.398779 0.000000 15.557589 2.120346 17.504272 2.121699 8.941226 11.626929 7.174052 10.648707 8.541541 15.181791 3.044791 16.386239 3.040460 13.933038 4.343035 14.009745 5.347893 16.482122 4.347252 17.038784 1.103433 15.314291 5.334972 12.867834 6.722924 9.279194 13.001047 4.830864 17.476375 4.813898 17.397711 17.495890 1.840600 0.000000 5.278105 13.580966 4.672239 14.860704 6.819703 4.001997 8.438239 4.853743 7.086347 3.876994 12.682876 3.392478 13.506175 3.466623 11.293939 2.179786 10.737015 2.172362 13.089814 5.690019 14.931496 1.096213 11.706589 2.686932 9.304785 6.234182 4.365389 10.728141 2.525767 13.872414 6.351527 6.351760 15.488372 15.487681 0.000000 13.581034 5.278107 14.860750 4.672239 6.819709 8.438271 4.002007 7.086378 4.853767 12.682930 3.876997 13.506214 3.392480 11.293992 3.466623 10.737048 2.179786 13.089834 2.172365 14.931558 5.690021 11.706605 1.096214 9.304815 2.686943 6.234203 10.728210 4.365388 13.872424 2.525769 15.488002 15.488178 6.351623 6.351668 11.468777 0.000000 5.946536 11.289074 6.250103 12.493816 4.765806 2.130294 6.082134 2.566809 4.718570 4.602510 10.341058 4.838386 11.131725 3.494259 8.952791 2.197851 8.356484 4.078399 10.706055 6.851103 12.609812 2.659899 9.325220 1.110264 6.921083 3.984420 3.845626 8.441833 4.769045 11.496188 7.513062 7.513383 13.183212 13.182577 2.384233 9.112350 0.000000 11.289126 5.946539 12.493842 6.250113 4.765810 6.082149 2.130296 4.718584 2.566819 10.341095 4.602516 11.131744 4.838398 8.952828 3.494258 8.356497 2.197854 10.706053 4.078416 12.609856 6.851109 9.325212 2.659916 6.921092 1.110265 3.984430 8.441889 3.845616 11.496174 4.769065 13.182898 13.182983 7.513222 7.513237 9.112323 2.384255 6.744403 0.000000 7.341729 9.125431 8.182134 10.211693 3.272949 2.097822 3.840999 1.032600 2.463089 6.189321 8.103207 6.786405 8.838272 4.848471 6.721626 3.988777 6.053472 6.259879 8.393001 8.504863 10.396206 4.870292 7.014413 2.524562 4.610867 2.136285 4.669337 6.310101 7.040631 9.190959 9.131086 9.131449 10.991625 10.991062 4.697179 6.836479 2.313102 4.456479 0.000000 9.125465 7.341716 10.211702 8.182138 3.272950 3.841003 2.097822 2.463091 1.032601 8.103228 6.189316 8.838276 6.786413 6.721648 4.848461 6.053471 3.988784 8.392986 6.259900 10.396231 8.504856 7.014391 4.870316 4.610862 2.524570 2.136287 6.310143 4.669311 9.190932 7.040659 10.991376 10.991364 9.131285 9.131237 6.836440 4.697216 4.456464 2.313116 2.151365 0.000000 C17H14N4O5 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 0 0 0 0 0 340.20569999999975 AuxInfo=1/0/N:22,23,18,19,14,15,24,25,20,21,16,17,12,13,10,11,26,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s12;s13;s1s3;s2s4;s16s18;s17s19;s6s16;s7s17;s5s8s9;s14;s15;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7528572 0.0414663 0.0393225 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= 17020 NPrTT= 88998 LenC2= 10930 LenP2D= 34425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.08D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1249.28611760828 -1248.94899569225 0.337121916023 -1249.55324780329 -0.604252111035 -1249.62527830258 -0.072030499288 -1249.65252084714 -0.027242544567 -1249.66506595082 -0.012545103682 -1249.66611536114 -0.001049410311 -1249.66622551663 -0.000110155497 -1249.66625360809 -0.000028091458 -1249.66638294587 -0.000129337783 -1249.66637964227 0.000003303607 -1249.66638347859 -0.000003836322 -1249.66638350625 -0.000000027660 -1249.66638355024 -0.000000043990 -1249.66638355381 -0.000000003575 -1249.66638355406 -0.000000000250 -1249.66638355410 -0.000000000037 -1249.66638355 17 1.244111833368e+03 -6.785288176607e+03 2.358711684222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047380. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.11D+03 3.87D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 9.16D+02 1.09D+01. 120 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.37D+00 1.56D-01. 120 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.61D-03 5.12D-03. 105 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 7.53D-07 8.79D-05. 27 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 8.28D-11 7.64D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 9.68D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 614 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 619.296 0.000 246.492 0.014 -0.018 95.937 1054.594 0.000 531.958 0.070 -0.065 143.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3274.500S 2018-01-16T02:59:38.000+01:00 -18.81827 -18.81827 -18.81411 -18.81411 -18.73758 -14.07191 -14.07190 -14.04756 -14.04756 -10.03643 -10.02203 -10.02203 -9.97748 -9.97748 -9.97539 -9.97539 -9.94778 -9.94778 -9.92882 -9.92882 -9.92235 -9.92235 -9.91942 -9.91942 -9.91428 -9.91428 -1.03421 -1.03421 -0.98664 -0.95112 -0.95112 -0.94118 -0.92264 -0.81422 -0.79909 -0.78994 -0.75994 -0.71138 -0.70181 -0.69460 -0.69114 -0.64299 -0.63309 -0.60604 -0.58606 -0.57418 -0.57053 -0.56473 -0.55619 -0.55616 -0.52147 -0.49800 -0.48621 -0.47762 -0.47286 -0.46576 -0.46576 -0.46224 -0.45150 -0.44522 -0.44435 -0.41689 -0.40291 -0.40282 -0.39176 -0.39065 -0.37525 -0.37376 -0.37107 -0.36612 -0.35951 -0.35878 -0.35026 -0.35004 -0.32833 -0.32168 -0.32167 -0.32125 -0.31988 -0.31611 -0.31588 -0.29442 -0.28326 -0.24409 -0.23960 -0.23940 -0.23879 -0.21705 -0.21410 -0.20982 -0.18649 -0.17888 -0.08779 -0.07351 -0.04081 -0.04014 -0.00479 0.00424 0.00868 0.01681 0.02150 0.02190 0.04680 0.04773 0.05852 0.06631 0.07097 0.07272 0.09761 0.09825 0.10397 0.10407 0.10635 0.11397 0.12194 0.12573 0.13843 0.14038 0.14721 0.15015 0.17502 0.17502 0.18036 0.18798 0.18837 0.19161 0.19528 0.20061 0.22279 0.22647 0.22891 0.22903 0.23689 0.24079 0.24080 0.24131 0.25249 0.25552 0.25694 0.26417 0.27202 0.28024 0.28263 0.28876 0.28989 0.29572 0.30280 0.30775 0.31501 0.32557 0.33239 0.33298 0.33405 0.34410 0.34775 0.35058 0.35859 0.36410 0.36598 0.37161 0.37731 0.37821 0.38305 0.38376 0.38520 0.40160 0.40180 0.41389 0.41440 0.41485 0.41901 0.41959 0.43101 0.43489 0.43722 0.43725 0.44538 0.45322 0.45751 0.49270 0.49281 0.49688 0.50750 0.51523 0.51864 0.52774 0.53886 0.54773 0.55957 0.56334 0.59087 0.59634 0.60578 0.61126 0.61505 0.61789 0.63069 0.63669 0.64018 0.66206 0.66590 0.68566 0.69026 0.73623 0.74398 0.74803 0.74933 0.75708 0.75716 0.76880 0.78949 0.79297 0.80704 0.80802 0.81075 0.81839 0.81848 0.82890 0.82988 0.84255 0.89577 0.90829 0.92334 0.93410 0.94163 0.95230 0.95775 0.96656 0.97600 0.97951 1.00453 1.01183 1.03575 1.03994 1.06181 1.06401 1.07116 1.07124 1.07501 1.08519 1.11225 1.12892 1.14516 1.15297 1.17142 1.20058 1.20266 1.21010 1.25108 1.29632 1.31641 1.36578 1.37493 1.41597 1.41841 1.52118 1.56364 1.65882 1.73566 1.73616 1.75123 1.75299 22.25664 22.25952 22.35531 22.44910 22.44910 22.50170 22.50181 22.55371 22.55421 22.57713 22.57872 22.64987 22.65282 22.70205 22.70308 22.76652 22.76696 31.41171 31.41773 31.51687 31.54746 41.52304 41.52309 41.53632 41.53769 41.53957 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 36 37 38 39 40 O O O O O N N N N 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 H H -0.262106 -0.262105 -0.259708 -0.259709 -0.201704 0.052576 0.052575 -0.421624 -0.421625 0.220544 0.220544 0.172967 0.172966 -0.485452 -0.485451 0.509398 0.509396 -0.330935 -0.330935 -0.202134 -0.202133 -0.395187 -0.395188 -0.394630 -0.394630 0.350936 0.304282 0.304284 0.252238 0.252238 0.239841 0.239846 0.239844 0.239843 0.225780 0.225780 0.203950 0.203951 0.255738 0.255738 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 24 25 26 O O O O O N N N N C C C C C C C C C C C C C C C C C -0.262106 -0.262105 -0.259708 -0.259709 -0.201704 0.052576 0.052575 -0.165886 -0.165886 0.220544 0.220544 0.172967 0.172966 -0.181170 -0.181168 0.509398 0.509396 -0.078697 -0.078697 0.277554 0.277554 -0.169408 -0.169408 -0.190680 -0.190679 0.350936 0.00000 3.04783070e-05 -2.32513207e+00 1.23633137e-03 6.19295556e+02 4.77308203e-06 2.46491862e+02 1.36112667e-02 -1.78006281e-02 9.59366569e+01 -40.4231 -39.9399 -6.3000 -4.2265 -0.0008 0.0007 0.0011 1.4468 8.4395 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.4197 -39.9338 -6.2796 17.2165 18.0422 50.2731 55.2744 60.1662 100.6170 110.4664 126.7923 163.0254 187.3023 210.3220 217.0801 219.0008 219.0610 250.4721 266.9760 296.1818 360.9861 364.6257 365.7761 370.3352 429.0075 435.6149 436.5988 466.5894 498.1186 502.2520 557.0493 593.6685 597.7415 602.7266 612.8239 615.8100 636.9349 680.0074 680.7919 689.3808 722.6370 722.8309 735.9032 765.3966 776.6060 792.0629 807.0410 807.2357 813.7987 842.0246 843.8317 904.6766 905.2330 921.7872 922.2074 927.8297 939.8640 940.8005 940.9629 979.1409 980.3096 1007.6888 1023.7192 1061.1082 1061.9921 1065.0120 1065.0146 1120.1441 1120.1459 1122.5170 1126.9022 1145.5073 1158.4194 1195.2200 1198.4504 1254.8516 1256.0113 1262.8853 1263.7671 1338.3101 1338.4225 1365.7708 1365.8815 1394.8189 1395.6582 1455.6330 1455.7703 1472.7098 1474.8101 1486.2757 1486.3451 1509.9603 1520.1144 1575.5207 1580.9884 1607.4239 1607.9296 1624.4042 1624.4108 1693.8449 2961.0713 2961.3789 3015.4653 3015.6223 3094.1176 3094.1282 3135.3859 3135.3948 3183.2122 3183.2312 3186.7752 3186.8004 3342.6673 3353.5365 2.3645 2.3438 4.6656 7.7249 8.4453 6.5878 7.4422 7.5833 7.0870 8.3171 3.7584 3.8914 7.3430 6.3841 5.9975 4.0590 7.1559 5.1695 5.4616 8.6344 6.6044 4.4351 4.9975 7.3939 6.1415 2.9821 3.1887 5.6500 6.4553 1.5094 6.4930 6.2398 1.4212 7.8807 4.2943 3.1925 8.0585 9.5812 9.6516 7.7058 4.3685 4.3734 7.2426 7.0318 6.5328 5.6259 1.3544 1.3554 5.6338 10.8228 10.8781 1.3498 1.3505 1.4084 1.4013 4.1524 1.5094 1.5144 3.5442 5.4831 4.4479 4.2792 8.4197 3.9610 4.0825 1.4573 1.4574 1.0367 1.0367 1.8876 1.7834 1.9933 2.5442 1.7927 1.9182 1.8280 1.6071 1.9932 2.2498 1.7338 1.8223 1.2811 1.2840 3.5282 3.5242 4.3480 4.4749 2.4212 2.4375 1.2193 1.2382 2.0459 1.7170 7.0770 6.8022 7.5996 7.4803 7.8573 7.8295 8.5911 1.0866 1.0867 1.0534 1.0534 1.1190 1.1190 1.0897 1.0897 1.0951 1.0951 1.0942 1.0942 1.0750 1.0741 0.0023 0.0022 0.0001 0.0013 0.0016 0.0098 0.0134 0.0162 0.0423 0.0598 0.0356 0.0609 0.1518 0.1664 0.1665 0.1147 0.2023 0.1911 0.2294 0.4463 0.5071 0.3474 0.3939 0.5975 0.6660 0.3334 0.3581 0.7247 0.9437 0.2243 1.1871 1.2957 0.2992 1.6868 0.9502 0.7133 1.9262 2.6103 2.6356 2.1577 1.3441 1.3463 2.3109 2.4271 2.3214 2.0795 0.5197 0.5204 2.1983 4.5210 4.5637 0.6509 0.6520 0.7051 0.7022 2.1061 0.7856 0.7897 1.8489 3.0972 2.5184 2.5602 5.1989 2.6277 2.7128 0.9739 0.9739 0.7664 0.7664 1.4013 1.3344 1.5410 2.0115 1.5088 1.6233 1.6959 1.4937 1.8729 2.1170 1.8296 1.9233 1.4080 1.4114 4.0442 4.0445 5.4280 5.5876 3.0939 3.1237 1.5870 1.6117 2.7483 2.3377 10.3501 10.0174 11.5691 11.3947 12.2155 12.1724 14.5227 5.6134 5.6148 5.6434 5.6442 6.3117 6.3118 6.3118 6.3118 6.5376 6.5376 6.5471 6.5473 7.0767 7.1169 0.0080 32.1928 0.0000 0.0780 1.7591 0.0000 6.8806 13.0385 2.5003 0.0262 0.0000 0.0000 0.1268 2.4961 0.0000 15.3205 9.1653 0.0000 26.7168 19.3633 1.0571 0.0001 3.0140 6.1096 1.1149 0.0000 8.1062 1.1617 4.6611 0.0001 28.6458 0.0247 104.6643 11.9588 0.0000 104.9969 1.7656 0.0000 0.6969 1.6807 0.0000 7.1551 6.2907 18.7068 13.8420 5.3093 0.0000 74.5440 41.7126 34.1810 0.0008 0.0000 0.8636 0.0001 73.7817 0.0025 0.0001 60.3977 3.6876 142.8948 261.3137 3.8441 63.4647 16.6183 6.9630 0.9278 7.8068 0.0022 0.0138 0.8432 1089.2517 1212.0769 4.6635 0.1370 83.8416 252.0630 15.4386 165.9991 163.9462 50.1764 9.6305 0.0045 2.8265 19.4135 36.6535 132.2175 120.9910 462.5518 45.9533 29.3163 18.6427 579.8542 9.2964 1.7934 0.0606 3.0226 10.1695 0.4971 28.0823 172.2343 32.3108 102.7752 177.6356 125.4656 7.1537 55.5200 3.1231 19.1098 8.1187 3.5252 13.9216 0.1844 56.9588 6.6724 8 8 8 8 8 7 7 7 7 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 1 1 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.02 0.20 0.21 -0.38 -0.20 -0.21 -0.38 -0.19 0.21 0.37 0.19 -0.21 0.36 0.00 0.00 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