Gaussian 09 GINC-KIMIK2024 CBGUSER 000277721 EM64L-G09RevD.01 26-Mar-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 306.2075999999998 0 1 AuxInfo=1/0/N:24,22,23,19,21,16,17,12,13,11,6,20,15,14,7,10,18,8,9,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1/rA:39O1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s7;s10;s10;s11;;s12s15;s13s15;s3s14;s14;s4s15;s18;s19;s21s22;s20;s6;s6;s11;s12;s13;s16;s17;s19;s21;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10076.inp" -scrdir="/scratch/" chk=000277721.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 000277721 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 (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 1 2 3 3 4 5 5 5 6 6 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 20 21 21 22 22 23 24 24 24 8 9 18 39 20 8 9 10 7 8 25 26 9 11 12 13 14 27 16 28 17 29 18 19 16 17 20 30 31 21 22 32 24 23 33 23 34 35 36 37 38 1.202 1.2043 1.3711 0.9914 1.2147 1.4461 1.4523 1.4417 1.4973 1.5206 1.1112 1.1121 1.4962 1.3409 1.4082 1.4077 1.4608 1.1069 1.3936 1.094 1.3924 1.0941 1.4177 1.4036 1.4019 1.4061 1.4923 1.0911 1.0964 1.4019 1.3967 1.0925 1.5032 1.3956 1.086 1.3998 1.0888 1.0913 1.0972 1.0971 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 8 9 7 7 7 8 8 25 6 6 9 1 1 5 2 2 5 5 5 12 7 7 14 10 10 16 10 10 17 11 11 18 16 16 17 12 12 15 13 13 15 3 3 14 14 14 22 4 4 15 18 18 23 19 19 23 21 21 22 20 20 20 36 36 37 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 39 9 10 10 8 25 26 25 26 26 9 11 11 5 6 6 5 7 7 12 13 13 14 27 27 16 28 28 17 29 29 18 19 19 17 20 20 15 30 30 15 31 31 14 21 21 22 32 32 15 24 24 23 33 33 23 34 34 22 35 35 36 37 38 37 38 38 112.3503 110.9265 124.5124 124.5611 105.9028 112.5692 111.9833 110.2492 110.5001 105.7111 108.4378 129.5281 122.0152 125.0706 127.2421 107.687 124.3118 128.6429 107.0452 119.9517 120.0119 120.0364 126.6362 119.103 114.2464 119.7075 120.8183 119.47 119.4678 121.0508 119.4777 119.0908 123.6918 117.1967 119.0358 123.0661 117.8981 120.7733 118.7262 120.5004 120.9789 120.0582 118.9629 115.3923 122.1732 122.4337 121.0938 119.36 119.5395 121.1198 120.8162 118.064 118.5109 120.8673 120.6216 120.337 119.8133 119.8497 120.42 119.6625 119.9173 111.9012 111.9355 110.5618 108.0036 107.0749 107.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 39 39 9 9 10 10 8 8 10 10 8 8 9 9 8 8 25 25 26 26 7 7 25 25 26 26 6 6 11 11 6 6 9 9 5 5 13 13 5 5 12 12 7 7 27 27 10 10 28 28 10 10 29 29 11 11 19 19 11 11 18 18 17 17 20 20 16 16 20 20 16 16 17 17 3 3 14 14 14 14 32 32 4 4 4 15 15 15 18 18 33 33 19 19 34 34 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 18 18 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 14 21 1 6 1 6 2 7 2 7 12 13 12 13 9 11 9 11 9 11 1 5 1 5 1 5 2 5 2 5 14 27 14 27 16 28 16 28 17 29 17 29 18 19 18 19 15 30 15 30 15 31 15 31 3 21 3 21 22 32 22 32 12 30 12 30 13 31 13 31 4 24 4 24 23 33 23 33 23 34 23 34 36 37 38 36 37 38 22 35 22 35 21 35 21 35 -179.2905 1.0273 -179.8843 -0.0506 0.0892 179.9229 179.8386 -0.1115 -0.1348 179.915 161.8585 -18.1543 -18.1716 161.8156 -0.2586 178.1577 120.2814 -61.3022 -120.7702 57.6462 -179.9802 0.1908 57.9828 -121.8462 -58.5088 121.6622 -179.7151 0.2321 1.7254 -178.3273 1.6277 -176.9093 179.8558 1.3188 179.8135 0.5628 -0.1737 -179.4244 -179.9483 0.7506 0.0389 -179.2622 -147.8235 33.8813 30.7746 -147.5206 0.1694 -179.8338 179.4303 -0.573 0.1024 -179.9779 179.4146 -0.6657 0.8409 -179.4778 179.2462 -1.0725 178.9963 -0.0544 0.6712 -178.3796 -0.0301 179.9732 -179.9461 0.0572 -0.1075 179.972 179.8129 -0.1077 178.8146 -1.2142 -1.1023 178.8689 -179.6215 0.2139 0.7186 -179.446 0.0564 -179.833 179.1055 -0.7839 -118.7827 119.8168 0.4789 61.246 -60.1545 -179.4924 0.0559 179.8985 -179.7799 0.0627 -0.4372 179.7206 179.4522 -0.39 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 11884 LenP2D= 37488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.20D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00538 0.00676 0.00795 0.00869 0.01007 0.01096 0.01370 0.01681 0.01760 0.01845 0.01949 0.01984 0.02004 0.02022 0.02043 0.02059 0.02087 0.02090 0.02098 0.02103 0.02109 0.02112 0.02120 0.02123 0.02125 0.02135 0.02154 0.02580 0.03117 0.03553 0.03990 0.04849 0.06919 0.07230 0.07453 0.08896 0.10296 0.15508 0.15826 0.15994 0.16000 0.16000 0.16000 0.16001 0.16005 0.16021 0.16027 0.16080 0.16161 0.16352 0.20935 0.21997 0.22016 0.22515 0.22996 0.23326 0.24050 0.24213 0.24469 0.24886 0.24922 0.24999 0.25001 0.25015 0.25063 0.25173 0.25525 0.29549 0.30593 0.31752 0.32082 0.32155 0.32468 0.32577 0.32980 0.33111 0.33560 0.34009 0.34071 0.34085 0.34141 0.34393 0.34674 0.34693 0.34954 0.35144 0.35683 0.36207 0.36972 0.37291 0.39954 0.40805 0.40981 0.41323 0.42246 0.44084 0.44578 0.44899 0.45602 0.45752 0.46009 0.46420 0.47951 0.48872 0.49729 0.51037 0.58646 0.81592 0.99612 1.03297 RFO step: Lambda=-1.43191248D-07. 1 2 3 0.00210260 0.00000219 0.00000000 0.00000144 0.00000027 0.00000027 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 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 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 D95 D96 2.36709 2.37450 2.64765 1.86881 2.39415 2.69705 2.74390 2.71654 2.85337 2.89258 2.09083 2.09073 2.81001 2.59269 2.68129 2.68536 2.76127 2.07546 2.65932 2.06177 2.65329 2.06230 2.71185 2.69785 2.68289 2.68540 2.83988 2.06867 2.06890 2.66999 2.65937 2.06259 2.88358 2.66487 2.07409 2.67481 2.06812 2.06933 2.09006 2.09008 2.07932 1.94510 1.94232 2.17306 2.16780 1.83259 1.98195 1.98597 1.89793 1.89382 1.86867 1.89229 2.30333 2.08755 2.19822 2.19891 1.88601 2.17341 2.23823 1.87152 2.09427 2.09550 2.09340 2.26600 2.00592 2.01126 2.08925 2.09450 2.09929 2.08876 2.09555 2.09878 2.06310 2.18155 2.03853 2.06933 2.14157 2.07228 2.11197 2.07078 2.10043 2.11364 2.10887 2.06067 2.03853 2.12202 2.12264 2.12808 2.08570 2.06940 2.10516 2.10339 2.07463 2.09149 2.09492 2.09678 2.09168 2.09492 2.09658 2.09396 2.08872 2.10051 1.93918 1.93792 1.90226 1.87501 1.90427 1.90463 -3.13641 0.00541 3.13215 0.00017 -0.00869 -3.14066 3.13956 0.00532 -0.00279 -3.13703 2.56437 -0.57407 -0.57637 2.56837 0.00863 -3.12697 2.07978 -1.05583 -2.05969 1.08789 -3.13742 -0.00545 1.01889 -2.13232 -1.00797 2.12400 3.14059 -0.00872 -0.00613 3.12776 -0.00437 3.13460 -3.13942 -0.00045 3.14106 0.01735 -0.00368 -3.12739 3.13822 0.01107 -0.00023 -3.12737 3.12442 -0.01957 -0.01455 3.12465 0.00494 -3.14068 3.12860 -0.01701 0.00296 3.14092 3.13008 -0.01514 -0.00162 3.13974 -3.14102 0.00034 -3.13935 -0.00063 -0.00012 3.13860 -0.00224 -3.13974 3.14084 0.00333 -0.00174 -3.13981 3.13842 0.00036 3.13897 -0.00314 -0.00113 3.13994 3.14123 -0.00033 -0.00011 3.14151 -0.00033 3.14079 -3.13908 0.00205 -2.09412 2.10337 0.00479 1.04799 -1.03770 -3.13628 -0.00035 -3.14145 3.14121 0.00011 0.00057 -3.14152 -3.14056 0.00055 -0.00009 -0.00008 -0.00002 -0.00001 -0.00006 0.00004 0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00009 0.00005 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 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 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00006 0.00002 -0.00005 -0.00009 -0.00016 0.00033 0.00029 0.00026 0.00031 0.00027 0.00024 0.00009 0.00004 0.00011 0.00006 -0.00008 -0.00003 -0.00001 0.00004 -0.00011 -0.00009 -0.00001 -0.00002 -0.00007 0.00017 0.00016 0.00011 -0.00007 -0.00008 -0.00005 0.00002 0.00002 -0.00011 0.00012 0.00010 0.00008 -0.00001 0.00001 -0.00005 0.00002 -0.00004 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00008 0.00000 0.00006 0.00001 0.00002 0.00002 0.00001 0.00005 0.00001 0.00007 0.00015 -0.00014 -0.00002 0.00017 -0.00002 0.00027 -0.00029 0.00022 -0.00006 -0.00011 0.00007 -0.00018 0.00010 0.00009 -0.00019 0.00010 0.00019 -0.00019 -0.00001 0.00017 -0.00006 -0.00011 -0.00033 0.00022 0.00011 0.00000 0.00006 -0.00007 0.00004 0.00007 -0.00012 0.00013 -0.00021 0.00008 -0.00011 0.00003 0.00009 0.00011 -0.00006 -0.00004 0.00007 -0.00012 0.00005 0.00000 0.00004 -0.00004 -0.00004 -0.00005 0.00009 0.00005 0.00001 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00025 -0.00002 -0.00004 -0.00013 -0.00006 -0.00121 -0.00117 0.00014 0.00074 -0.00023 0.00037 -0.00039 -0.00050 -0.00002 -0.00013 0.00289 0.00305 0.00247 0.00263 0.00037 0.00066 0.00078 0.00107 0.00061 0.00090 -0.00007 -0.00067 -0.00049 -0.00109 -0.00045 -0.00105 -0.00006 0.00005 -0.00031 -0.00020 -0.00049 -0.00048 -0.00017 -0.00016 0.00005 0.00007 -0.00011 -0.00010 -0.00005 0.00002 0.00012 0.00019 -0.00033 -0.00038 -0.00034 -0.00039 0.00001 -0.00005 -0.00001 -0.00007 -0.00001 0.00003 -0.00008 -0.00004 -0.00001 -0.00004 0.00004 0.00001 0.00012 -0.00021 0.00006 -0.00026 0.00009 0.00015 -0.00002 0.00004 -0.00009 -0.00013 0.00002 -0.00002 -0.00014 -0.00017 -0.00026 -0.00028 -0.00007 -0.00004 -0.00003 0.00000 -0.00011 -0.00008 0.00021 0.00024 0.00094 0.00083 0.00076 0.00097 0.00086 0.00079 -0.00001 0.00008 -0.00004 0.00005 0.00008 -0.00001 0.00005 -0.00004 -0.00006 0.00000 -0.00002 0.00000 -0.00004 0.00011 0.00017 0.00020 -0.00007 -0.00010 -0.00004 0.00002 -0.00005 -0.00011 0.00015 0.00010 -0.00001 0.00001 -0.00004 -0.00007 -0.00001 -0.00006 -0.00002 -0.00001 0.00001 -0.00005 -0.00019 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00006 0.00004 -0.00005 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00003 0.00012 -0.00026 0.00005 0.00021 -0.00002 0.00025 -0.00025 0.00025 -0.00009 -0.00012 0.00000 -0.00013 0.00013 0.00025 -0.00041 0.00016 0.00019 -0.00030 0.00011 0.00016 -0.00001 -0.00015 -0.00035 0.00022 0.00013 0.00001 0.00006 -0.00007 0.00005 0.00007 -0.00012 0.00017 -0.00020 0.00002 -0.00016 0.00000 0.00016 0.00014 -0.00008 -0.00006 0.00011 -0.00012 0.00001 -0.00007 0.00003 0.00004 -0.00004 -0.00004 0.00008 0.00006 -0.00012 0.00005 -0.00008 0.00008 0.00001 0.00002 0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00000 0.00038 -0.00005 -0.00008 -0.00017 -0.00008 -0.00144 -0.00155 0.00017 0.00059 -0.00012 0.00030 -0.00045 -0.00019 -0.00016 0.00010 0.00385 0.00399 0.00352 0.00366 0.00063 0.00059 0.00105 0.00102 0.00089 0.00085 -0.00032 -0.00074 -0.00074 -0.00116 -0.00068 -0.00110 -0.00003 -0.00030 0.00000 -0.00027 0.00027 -0.00011 0.00024 -0.00015 0.00013 0.00021 -0.00001 0.00007 -0.00005 0.00004 0.00009 0.00018 -0.00104 -0.00131 -0.00065 -0.00092 -0.00007 -0.00007 -0.00016 -0.00015 -0.00008 -0.00004 -0.00017 -0.00014 -0.00038 -0.00027 -0.00013 -0.00002 0.00036 0.00015 0.00010 -0.00012 0.00008 0.00008 0.00005 0.00004 -0.00001 -0.00004 0.00003 -0.00001 -0.00007 -0.00008 -0.00011 -0.00011 0.00005 0.00005 -0.00007 -0.00006 -0.00009 -0.00013 0.00013 0.00008 0.00127 0.00112 0.00102 0.00127 0.00113 0.00103 0.00008 0.00012 0.00007 0.00011 0.00000 -0.00004 0.00004 0.00000 2.36703 2.37451 2.64763 1.86881 2.39410 2.69716 2.74407 2.71674 2.85330 2.89248 2.09079 2.09075 2.80996 2.59258 2.68143 2.68546 2.76126 2.07547 2.65927 2.06171 2.65328 2.06225 2.71184 2.69784 2.68290 2.68536 2.83969 2.06868 2.06892 2.66998 2.65935 2.06266 2.88352 2.66492 2.07405 2.67479 2.06812 2.06933 2.09009 2.09006 2.07935 1.94522 1.94207 2.17312 2.16800 1.83257 1.98221 1.98572 1.89818 1.89373 1.86854 1.89228 2.30320 2.08768 2.19847 2.19850 1.88617 2.17360 2.23792 1.87164 2.09443 2.09550 2.09325 2.26565 2.00613 2.01140 2.08926 2.09457 2.09922 2.08881 2.09562 2.09867 2.06328 2.18136 2.03855 2.06918 2.14157 2.07244 2.11211 2.07070 2.10037 2.11375 2.10875 2.06068 2.03846 2.12205 2.12268 2.12804 2.08565 2.06949 2.10522 2.10328 2.07469 2.09141 2.09499 2.09678 2.09170 2.09493 2.09655 2.09400 2.08873 2.10046 1.93917 1.93830 1.90221 1.87492 1.90409 1.90455 -3.13785 0.00387 3.13232 0.00076 -0.00881 -3.14036 3.13911 0.00513 -0.00294 -3.13693 2.56822 -0.57008 -0.57285 2.57203 0.00926 -3.12638 2.08083 -1.05481 -2.05881 1.08874 -3.13774 -0.00619 1.01815 -2.13348 -1.00865 2.12291 3.14056 -0.00901 -0.00613 3.12749 -0.00409 3.13449 -3.13919 -0.00060 3.14119 0.01756 -0.00369 -3.12732 3.13817 0.01112 -0.00014 -3.12719 3.12338 -0.02088 -0.01520 3.12373 0.00487 -3.14074 3.12844 -0.01716 0.00288 3.14088 3.12990 -0.01528 -0.00200 3.13947 -3.14114 0.00033 -3.13898 -0.00048 -0.00003 3.13848 -0.00216 -3.13967 3.14088 0.00337 -0.00175 -3.13985 3.13845 0.00036 3.13890 -0.00322 -0.00124 3.13983 3.14128 -0.00027 -0.00018 3.14145 -0.00042 3.14066 -3.13895 0.00213 -2.09285 2.10450 0.00582 1.04927 -1.03657 -3.13525 -0.00027 -3.14134 3.14129 0.00022 0.00057 -3.14156 -3.14051 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000018 0.009071 0.002102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.433941e-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 R39 R40 R41 1 2 3 3 4 5 5 5 6 6 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 20 21 21 22 22 23 24 24 24 8 9 18 39 20 8 9 10 7 8 25 26 9 11 12 13 14 27 16 28 17 29 18 19 16 17 20 30 31 21 22 32 24 23 33 23 34 35 36 37 38 1.2526 1.2565 1.4011 0.9889 1.2669 1.4272 1.452 1.4375 1.5099 1.5307 1.1064 1.1064 1.487 1.372 1.4189 1.421 1.4612 1.0983 1.4073 1.091 1.4041 1.0913 1.4351 1.4276 1.4197 1.4211 1.5028 1.0947 1.0948 1.4129 1.4073 1.0915 1.5259 1.4102 1.0976 1.4154 1.0944 1.095 1.106 1.106 1.1003 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 18 8 8 9 7 7 7 8 8 25 6 6 9 1 1 5 2 2 5 5 5 12 7 7 14 10 10 16 10 10 17 11 11 18 16 16 17 12 12 15 13 13 15 3 3 14 14 14 22 4 4 15 18 18 23 19 19 23 21 21 22 20 20 20 36 36 37 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 39 9 10 10 8 25 26 25 26 26 9 11 11 5 6 6 5 7 7 12 13 13 14 27 27 16 28 28 17 29 29 18 19 19 17 20 20 15 30 30 15 31 31 14 21 21 22 32 32 15 24 24 23 33 33 23 34 34 22 35 35 36 37 38 37 38 38 111.4459 111.287 124.5074 124.2056 104.9998 113.5576 113.7877 108.7432 108.508 107.0668 108.4201 131.9711 119.6079 125.9487 125.9885 108.0603 124.5273 128.2409 107.2303 119.993 120.0636 119.9432 129.8324 114.9306 115.2369 119.7053 120.0063 120.2805 119.6773 120.0661 120.2514 118.207 124.9939 116.7989 118.5641 122.703 118.7328 121.007 118.6468 120.3458 121.1025 120.8294 118.0678 116.7993 121.5826 121.6181 121.93 119.5016 118.5682 120.6168 120.5154 118.8678 119.8336 120.0299 120.1365 119.8446 120.0303 120.125 119.9748 119.6749 120.3503 111.1066 111.0347 108.9916 107.4299 109.1064 109.1272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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|-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 D92 D93 D94 D95 39 39 9 9 10 10 8 8 10 10 8 8 9 9 8 8 25 25 26 26 7 7 25 25 26 26 6 6 11 11 6 6 9 9 5 5 13 13 5 5 12 12 7 7 27 27 10 10 28 28 10 10 29 29 11 11 19 19 11 11 18 18 17 17 20 20 16 16 20 20 16 16 17 17 3 3 14 14 14 14 32 32 4 4 4 15 15 15 18 18 33 33 19 19 34 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 18 18 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 14 21 1 6 1 6 2 7 2 7 12 13 12 13 9 11 9 11 9 11 1 5 1 5 1 5 2 5 2 5 14 27 14 27 16 28 16 28 17 29 17 29 18 19 18 19 15 30 15 30 15 31 15 31 3 21 3 21 22 32 22 32 12 30 12 30 13 31 13 31 4 24 4 24 23 33 23 33 23 34 23 34 36 37 38 36 37 38 22 35 22 35 21 35 21 -179.7032 0.3102 179.4588 0.0098 -0.4977 -179.9467 179.8837 0.3048 -0.1596 -179.7385 146.9274 -32.892 -33.0237 147.157 0.4945 -179.1624 119.1624 -60.4945 -118.0118 62.3313 -179.7608 -0.3122 58.3781 -122.1732 -57.7522 121.6965 179.9423 -0.4994 -0.3511 179.2072 -0.2502 179.5996 -179.8758 -0.026 179.9696 0.994 -0.2108 -179.1864 179.8065 0.6343 -0.013 -179.1851 179.016 -1.1213 -0.8334 179.0293 0.283 -179.9474 179.2558 -0.9747 0.1695 179.9617 179.3401 -0.8677 -0.093 179.8936 -179.967 0.0197 -179.8714 -0.0358 -0.007 179.8286 -0.1285 -179.8941 179.9566 0.191 -0.0999 -179.8977 179.8184 0.0207 179.8498 -0.1799 -0.0649 179.9053 179.9795 -0.0188 -0.0065 179.9952 -0.0187 179.9543 -179.8558 0.1172 -119.9842 120.5145 0.2746 60.0456 -59.4557 -179.6956 -0.02 -179.992 179.9783 0.0063 0.0324 -179.9958 -179.9406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13243 0.85921 0.97450 0.83028 1.28496 1.12621 1.00596 0.36257 0.23556 0.34953 1.13242 0.85923 0.97247 0.83640 1.30728 1.09309 1.01845 0.39736 0.20312 0.35644 1.13225 0.85949 0.94582 0.88954 1.17701 1.07883 1.21934 0.39412 0.29770 0.43090 1.13245 0.85922 0.97362 0.84292 1.26761 1.16448 0.97138 0.35683 0.28558 0.33683 1.15927 0.83089 0.82542 0.76441 0.97028 0.98367 1.11002 0.15634 0.10089 0.45645 1.17415 0.81409 0.71946 0.71108 0.88428 0.89913 0.94138 0.13738 0.10517 0.25863 1.17431 0.81389 0.74947 0.39908 0.91713 0.89331 0.81011 -0.04042 -0.20620 0.22677 1.17452 0.81395 0.79337 0.24348 0.91788 0.84791 0.73064 0.07565 0.08775 0.14397 1.17450 0.81381 0.79264 0.23192 0.90457 0.86031 0.74666 0.16546 0.09622 0.16095 1.17438 0.81403 0.76575 0.30913 0.79850 0.95939 0.82199 -0.09605 -0.17418 0.16367 1.17435 0.81389 0.75047 0.60752 0.92058 0.97506 0.72567 0.01330 0.15260 0.19929 1.17431 0.81398 0.74923 0.56490 0.94383 0.92583 0.77220 0.05951 0.13863 0.22286 1.17432 0.81399 0.74907 0.57295 0.93050 0.93998 0.77079 0.01977 0.16363 0.22704 1.17427 0.81388 0.75260 0.40682 0.90614 0.89413 0.84193 -0.11362 -0.05578 0.10595 1.17433 0.81386 0.75528 0.44851 0.91064 0.91732 0.79736 -0.08398 -0.24504 0.19217 1.17435 0.81391 0.75041 0.58403 0.93396 0.93109 0.76326 0.03696 0.14375 0.23571 1.17437 0.81394 0.75274 0.57479 0.94111 0.93096 0.74697 0.11424 0.13049 0.20866 1.17441 0.81382 0.77528 0.33135 0.95429 0.78032 0.81386 0.00038 0.05670 0.13694 1.17436 0.81397 0.75507 0.52801 0.93836 0.87639 0.80928 0.08653 0.11748 0.20404 1.17456 0.81381 0.79523 0.29694 0.92193 0.88179 0.69381 0.07246 0.07188 0.15382 1.17428 0.81411 0.74462 0.53051 0.90561 0.90296 0.84930 0.09085 0.16798 0.24024 1.17434 0.81414 0.75043 0.52334 0.91181 0.89890 0.82390 0.00496 0.18213 0.20254 1.17440 0.81411 0.75829 0.51590 0.94387 0.87410 0.79521 0.12919 0.03985 0.14870 1.17416 0.81424 0.72699 0.71215 0.93368 0.90126 0.92200 0.25618 0.17414 0.20206 0.50444 0.24134 0.49906 0.22197 0.50266 0.21870 0.50639 0.19817 0.50684 0.19795 0.51883 0.23338 0.50918 0.21335 0.51958 0.26143 0.51716 0.25040 0.51782 0.24469 0.51709 0.24705 0.50826 0.25004 0.50829 0.25054 0.50632 0.23360 0.47954 0.15290 -8.3201 -2.5150 1.3110 8.7902 -120.7338 -138.7081 -136.7535 -11.9752 -0.9514 -8.6401 11.3313 -6.6430 -4.6883 -11.9752 -0.9514 -8.6401 -489.6397 -29.7217 9.9204 -38.5734 -167.2834 90.0177 -10.2221 -0.9923 8.6596 32.4091 -15366.8074 -1508.2204 -307.9100 -551.5457 -47.0064 30.2172 82.7520 -5.1251 131.7305 -2513.2072 -2659.6295 -262.7792 -201.9802 -48.7102 14.5155 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 0 306.2075999999998 AuxInfo=1/0/N:24,22,23,19,21,16,17,12,13,11,6,20,15,14,7,10,18,8,9,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1/rA:39O1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s7;s10;s10;s11;;s12s15;s13s15;s3s14;s14;s4s15;s18;s19;s21s22;s20;s6;s6;s11;s12;s13;s16;s17;s19;s21;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.728433 0.000000 7.720057 4.753898 0.000000 6.945855 7.560635 12.276816 0.000000 2.388516 2.399054 6.249992 6.493257 0.000000 2.483020 3.656732 5.348125 8.690947 2.394679 0.000000 3.629517 2.470438 4.113117 8.823475 2.366138 1.509939 0.000000 1.252610 3.576091 6.523067 7.226940 1.427217 1.530686 2.412319 0.000000 3.582883 1.256533 4.876618 7.553183 1.452010 2.431049 1.486995 2.376964 0.000000 2.981851 2.976312 7.420071 5.085479 1.437531 3.787654 3.755107 2.535357 2.553752 0.000000 4.962969 2.949806 2.757647 10.009917 3.658999 2.633081 1.371995 3.770345 2.471729 4.975484 0.000000 4.282288 2.922091 7.614873 4.869276 2.473651 4.812082 4.444934 3.748290 3.042611 1.418875 5.468685 0.000000 2.942216 4.281984 8.604704 4.239428 2.476395 4.485695 4.788498 3.035801 3.772464 1.421032 6.076829 2.458728 0.000000 5.798910 4.405248 2.415660 11.372000 4.931982 3.317741 2.566270 4.732990 3.884507 6.313745 1.461199 6.887876 7.330124 0.000000 5.229171 5.211552 9.942355 2.408907 4.279299 6.597657 6.562881 5.221667 5.235491 2.841769 7.706653 2.460567 2.460114 9.096534 0.000000 5.235770 4.193421 8.925776 3.703903 3.758202 6.128652 5.837048 4.931259 4.424178 2.443861 6.858216 1.407250 2.825535 8.285726 1.419725 0.000000 4.214378 5.225362 9.776771 2.835458 3.757167 5.874219 6.098405 4.414034 4.949106 2.442631 7.346862 2.824438 1.404062 8.651933 1.421055 2.442196 0.000000 7.204866 5.159227 1.401074 12.468204 6.140493 4.732106 3.805777 6.100722 4.930027 7.457054 2.485299 7.872995 8.545255 1.435051 10.157088 9.247728 9.820481 0.000000 5.628358 5.420915 3.704246 11.833648 5.369165 3.250533 3.160961 4.780637 4.637777 6.805146 2.562410 7.576371 7.653686 1.427643 9.645251 8.972193 9.034150 2.438223 0.000000 6.589428 6.600265 11.351459 1.266927 5.781418 8.087943 8.060682 6.686086 6.714166 4.343961 9.185350 3.853053 3.818405 10.586212 1.502798 2.565050 2.516155 11.621412 11.147791 0.000000 8.216573 6.563502 2.456175 13.798177 7.402307 5.739083 5.038257 7.199508 6.268074 8.760781 3.797452 9.236538 9.797326 2.486278 11.503315 10.621615 11.107196 1.412896 2.820334 12.978669 0.000000 6.866397 6.766993 4.220897 13.220286 6.768840 4.585492 4.564263 6.112287 6.035142 8.205899 3.844248 8.978950 9.022382 2.478655 11.047125 10.376497 10.410810 2.820264 1.407276 12.549545 2.446764 0.000000 8.070178 7.256958 3.735448 14.143883 7.671174 5.678911 5.343611 7.204184 6.733805 9.089198 4.326281 9.727825 10.008817 2.866773 11.906365 11.130731 11.372768 2.442811 2.442636 13.403824 1.410190 1.415446 0.000000 7.774190 7.082481 11.796230 2.428341 6.683420 9.047145 8.834311 7.732804 7.413580 5.278592 9.846493 4.416994 5.067730 11.283448 2.607889 3.009893 3.900071 12.209203 11.970918 1.525927 13.596254 13.376589 14.134803 0.000000 2.808515 4.382879 5.581385 9.170256 3.142561 1.106420 2.199883 2.157672 3.206181 4.463624 3.047148 5.614753 4.932513 3.426220 7.207859 6.879187 6.335442 4.822266 3.094973 8.674793 5.683049 4.305597 5.471235 9.730835 0.000000 2.801223 4.377522 5.613363 9.284872 3.136947 1.106366 2.202632 2.154578 3.200407 4.457290 3.060167 5.391019 5.162209 3.447378 7.199872 6.697443 6.511922 4.851895 3.106278 8.672642 5.713730 4.320806 5.496103 9.596383 1.779531 0.000000 5.685591 2.554639 2.295510 10.014516 3.987825 3.546927 2.087804 4.443330 2.586705 5.125282 1.098285 5.365727 6.331323 2.170206 7.676529 6.704541 7.492954 2.621869 3.497264 9.107794 4.033848 4.648625 4.861589 9.628742 4.021267 4.032920 0.000000 4.780003 2.349218 6.902994 5.834915 2.699924 4.799103 4.155044 4.027613 2.759300 2.179893 4.983339 1.091044 3.447412 6.408932 3.448283 2.172349 3.915421 7.271558 7.230624 4.734859 8.649283 8.609659 9.243025 5.045877 5.695664 5.309751 4.736900 0.000000 2.377536 4.787624 8.727825 4.888578 2.704608 4.200224 4.785429 2.763543 4.055826 2.182710 6.107975 3.447737 1.091324 7.228131 3.447932 3.916813 2.169400 8.513845 7.373897 4.685117 9.683758 8.690016 9.761557 6.031736 4.440348 4.883438 6.519419 4.349929 0.000000 6.237525 4.632606 9.266466 4.060050 4.629052 6.961876 6.520776 5.862364 5.080518 3.428382 7.419093 2.157722 3.920135 8.859270 2.187315 1.094692 3.441334 9.714751 9.645790 2.803034 11.104640 11.038895 11.706950 2.645374 7.770637 7.486162 7.136153 2.482317 5.011396 0.000000 4.693012 6.241566 10.709926 2.475771 4.651098 6.590925 6.960345 5.105782 5.901266 3.442607 8.235764 3.919036 2.178435 9.490610 2.163810 3.425720 1.094816 10.695726 9.780074 2.681781 11.949304 11.129198 12.145563 4.199597 6.932099 7.220171 8.439763 5.010007 2.514983 4.336710 0.000000 4.713004 5.349036 4.591599 11.192048 4.822585 2.505141 2.905657 4.006889 4.370891 6.250236 2.813989 7.154509 6.974505 2.182703 9.081530 8.522745 8.369929 3.435130 1.091478 10.577741 3.911620 2.154252 3.422854 11.488561 2.264505 2.253934 3.885916 6.938807 6.605186 9.274128 9.056061 0.000000 9.259725 7.258058 2.706914 14.636805 8.317191 6.777327 5.971477 8.209380 7.105247 9.636792 4.665134 10.021949 10.715199 3.476676 12.323775 11.386521 11.995093 2.180152 3.917895 13.779925 1.097563 3.442750 2.178862 14.327353 6.740246 6.774147 4.703819 9.372335 10.648159 11.804480 12.860509 5.009178 0.000000 7.038954 7.582313 5.315230 13.656225 7.294942 4.975651 5.249752 6.455019 6.736710 8.725403 4.731482 9.596669 9.428454 3.464982 11.558253 10.977383 10.828319 3.914664 2.172482 13.054503 3.438882 1.094402 2.180854 13.955095 4.579464 4.586855 5.621341 9.306901 8.996323 11.694231 11.478654 2.476953 4.347799 0.000000 9.029264 8.348721 4.623403 15.212692 8.739835 6.687267 6.425756 8.217492 7.825790 10.163399 5.421088 10.816648 11.057880 3.961810 12.986782 12.220426 12.430249 3.433629 3.437132 14.485708 2.171813 2.183796 1.095042 15.225744 6.422055 6.447028 5.932502 10.330368 10.774674 12.797008 13.184157 4.327232 2.503367 2.518024 0.000000 8.035524 6.699733 11.336833 3.158109 6.654818 9.047993 8.664165 7.833990 7.197349 5.307140 9.571356 4.319981 5.274275 11.027935 2.908903 2.981365 4.243850 11.857474 11.823955 2.183393 13.261840 13.226452 13.894098 1.106011 9.725565 9.668321 9.244227 4.814681 6.279225 2.432697 4.673712 11.429401 13.933952 13.874066 14.988996 0.000000 7.738218 7.027229 11.674047 3.160167 6.647826 8.960403 8.742734 7.680241 7.349552 5.300880 9.738425 4.312163 5.269262 11.158768 2.903636 2.974809 4.238951 12.078111 11.839805 2.182497 13.453881 13.234282 13.987147 1.106023 9.737305 9.401291 9.525171 4.811560 6.271266 2.425035 4.670631 11.363628 14.182345 13.810254 15.071607 1.783083 0.000000 8.668768 8.162691 12.878681 2.527834 7.710078 10.062054 9.896333 8.709836 8.482902 6.288465 10.924807 5.497207 5.939173 12.360019 3.516064 4.090846 4.667215 13.294088 13.028196 2.152204 14.680919 14.434371 15.209842 1.100328 10.713642 10.610856 10.712623 6.145927 6.834915 3.737142 4.750105 12.522625 15.413958 14.994539 16.300276 1.797406 1.797649 0.000000 8.705437 5.629739 0.988932 13.170325 7.224487 6.319900 5.101903 7.511322 5.835933 8.368207 3.744246 8.506005 9.562230 3.263819 10.837758 9.789960 10.712995 1.988513 4.423905 12.224873 2.518598 4.690951 3.919523 12.614758 6.515429 6.551486 3.249473 7.755237 9.697952 10.076706 11.651800 5.391639 2.341586 5.770484 4.634394 12.110920 12.488964 13.693140 0.000000 0.7915457 0.0818398 0.0750214 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= 249 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 11813 LenP2D= 37168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.92D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1086.79831722394 -1086.06668358274 0.731633641207 -1086.71612605107 -0.649442468331 -1085.06551321559 1.650612835476 -1087.26383285739 -2.198319641798 -1087.27440481661 -0.010571959223 -1087.28936313477 -0.014958318154 -1087.29071434855 -0.001351213783 -1087.29093233854 -0.000217989987 -1087.29095888800 -0.000026549468 -1087.29096559360 -0.000006705599 -1087.29096840730 -0.000002813701 -1087.29099234270 -0.000023935393 -1087.29099248203 -0.000000139337 -1087.29099257496 -0.000000092921 -1087.29099269456 -0.000000119606 -1087.29099271166 -0.000000017101 -1087.29099271274 -0.000000001082 -1087.29099271278 -0.000000000033 -1087.29099271275 0.000000000030 -1087.29099271 20 1.083268360793e+03 -6.182904730758e+03 2.189366872006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27338442e+00 -9.89467102e-01 5.15797201e-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 36 37 38 39 8 8 8 8 7 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 1 1 1 0.028538450 0.069975659 0.003451921 0.013584953 -0.076264006 -0.003044809 0.003941838 -0.022763384 0.013459571 0.043547684 0.060604175 -0.019576434 -0.002007120 0.004447083 0.000201138 -0.010619556 0.007426521 0.000327995 0.024809789 0.007463437 -0.002557933 -0.024547256 -0.068030586 -0.002697322 -0.017579573 0.069518868 0.001962966 -0.018237543 0.000488529 0.000025708 -0.018538068 -0.023527543 -0.000463664 -0.006307970 -0.012559513 0.005033696 -0.000657931 0.013706343 -0.005072387 0.003172069 -0.001635012 0.001202503 0.007397845 0.002140829 -0.000693720 0.002268053 -0.007593461 0.002195204 0.003437720 0.008900049 -0.002627349 -0.002016392 0.003029955 -0.003904977 0.004107434 0.009488935 -0.003647476 -0.035128692 -0.047959995 0.015545728 0.001515837 -0.001096222 -0.000141562 -0.002257831 0.010366225 -0.006275621 -0.012307405 0.004567733 -0.000059906 0.012521421 -0.011413033 0.003214987 0.007026391 0.000930320 0.003321339 0.002830068 0.000480953 -0.002635018 0.004242435 0.005806531 0.002229667 0.001217189 0.003442694 -0.001153931 0.000459958 -0.003711145 0.001047982 0.000812554 -0.001987182 0.000686296 0.000490263 -0.001774482 0.000383217 -0.001759847 -0.000131323 -0.001163214 -0.004619630 -0.004540036 0.003684475 -0.001211839 0.003205029 -0.002047975 -0.002656821 0.000869997 0.000060922 -0.003892368 -0.004146022 -0.002634876 -0.003867180 -0.001964287 0.004621410 0.000106427 0.003287568 -0.001049640 0.002184644 0.000949798 -0.001208911 0.076264006 0.017653834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.31175790689 -1087.31180915289 -0.000051246006 -1087.31180900513 0.000000147764 -1087.31180930421 -0.000000299085 -1087.31180938599 -0.000000081775 -1087.31180939501 -0.000000009020 -1087.31180939526 -0.000000000248 -1087.31180939533 -0.000000000073 -1087.31180939534 -0.000000000008 -1087.31180940 9 1.082096165464e+03 -6.140134512472e+03 2.168667133137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819188 -18.770225 -18.764867 -18.749217 -14.074642 -10.032736 -10.026241 -9.997090 -9.987681 -9.968820 -9.944133 -9.941286 -9.938757 -9.936687 -9.934628 -9.934462 -9.933042 -9.926248 -9.921785 -9.921289 -9.917719 -9.916342 -9.913940 -9.897125 -0.999145 -0.989681 -0.970349 -0.943440 -0.892435 -0.806079 -0.796528 -0.767375 -0.729531 -0.700518 -0.698769 -0.689753 -0.672309 -0.662752 -0.618347 -0.600784 -0.591533 -0.577054 -0.553051 -0.536968 -0.516717 -0.506925 -0.501429 -0.472180 -0.455521 -0.453407 -0.444351 -0.431595 -0.427949 -0.417664 -0.406613 -0.404088 -0.401005 -0.396502 -0.395276 -0.388073 -0.386884 -0.380020 -0.370793 -0.369212 -0.360681 -0.358693 -0.353210 -0.352321 -0.339241 -0.333381 -0.329399 -0.318143 -0.315609 -0.314048 -0.308960 -0.287297 -0.273578 -0.247876 -0.238592 -0.234099 -0.224008 -0.222861 -0.213666 -0.198460 -0.117365 -0.095473 -0.062590 -0.055050 -0.046089 -0.035185 -0.002087 0.011001 0.030085 0.060022 0.076042 0.083356 0.089647 0.097325 0.100779 0.102382 0.106892 0.120107 0.122870 0.126117 0.133195 0.139388 0.146168 0.150854 0.151662 0.157974 0.164046 0.174238 0.176595 0.182639 0.185695 0.192924 0.202211 0.206612 0.210446 0.213256 0.227024 0.230904 0.238781 0.241213 0.247945 0.252643 0.259000 0.264174 0.266923 0.269136 0.276701 0.286209 0.287643 0.290293 0.302527 0.309232 0.313079 0.314926 0.320105 0.325430 0.333277 0.336883 0.338330 0.342057 0.344766 0.351937 0.356975 0.362712 0.363901 0.366833 0.370485 0.376102 0.378844 0.388419 0.388881 0.393109 0.398384 0.399748 0.404956 0.422217 0.425364 0.443129 0.446403 0.447809 0.452311 0.455820 0.458796 0.465582 0.469449 0.471235 0.484200 0.491209 0.507112 0.508120 0.520722 0.523985 0.528756 0.552836 0.562431 0.587145 0.593379 0.601620 0.614230 0.619139 0.629504 0.632844 0.643931 0.655887 0.661884 0.680227 0.688627 0.704178 0.707330 0.720800 0.738116 0.753381 0.756631 0.771559 0.778466 0.790679 0.798919 0.835616 0.841328 0.868321 0.869570 0.884009 0.895779 0.904017 0.908003 0.913633 0.924299 0.938836 0.948327 0.958908 0.978417 0.991670 0.996401 1.011359 1.022809 1.047593 1.051426 1.063822 1.071560 1.088801 1.099809 1.106639 1.112426 1.122923 1.129821 1.151887 1.191406 1.194039 1.230161 1.243044 1.312810 1.330016 1.378199 1.415419 1.428885 1.451638 1.466537 1.485040 1.660155 1.665301 1.688716 1.702715 22.253358 22.315995 22.436351 22.462525 22.495760 22.527836 22.546658 22.566792 22.571421 22.578805 22.613442 22.628610 22.649459 22.658178 22.679594 22.726523 22.754557 22.771562 22.777301 31.500265 41.492807 41.528883 41.543239 41.544850 29.116684 29.116738 29.116906 29.117270 22.044195 15.956300 15.955633 15.955780 15.956887 15.956663 15.953914 15.953218 15.953857 15.955917 15.954371 15.953308 15.954257 15.955276 15.953476 15.954343 15.953774 15.953880 15.954058 15.954627 2.577483 2.381292 2.640758 2.621017 2.233697 1.546908 1.522747 1.575537 1.592815 1.659768 1.716796 1.635955 1.655215 1.577169 1.765027 1.551159 1.632567 1.627871 1.600049 1.564780 1.496233 1.625381 1.350003 1.361906 1.414082 1.099581 1.610695 1.436456 1.403306 1.483119 1.372730 1.516413 1.544890 1.857909 1.046038 1.254418 1.239702 1.418503 2.113882 1.732113 1.397255 1.756901 1.753159 1.727556 1.189689 1.457368 1.575417 1.519123 1.889519 1.571722 1.548895 1.203924 1.852407 1.905713 1.378878 1.588779 1.973437 2.109752 1.592933 2.348354 1.671430 1.815643 1.972286 1.563769 1.422617 1.777780 1.763957 1.499570 2.026505 1.448300 1.386164 1.215183 1.787115 1.700122 1.594371 1.206143 1.535531 1.644781 1.425256 1.593395 1.212986 1.312435 1.741248 1.632145 1.806941 1.490568 1.386245 1.128590 1.682979 1.853044 1.719869 1.626585 1.307843 1.226334 2.024950 1.254607 1.355745 1.413248 1.306270 1.372243 1.321107 1.199521 1.963074 1.722849 1.534830 1.547933 1.573019 1.877134 1.561238 1.380417 1.800486 1.395723 1.618669 1.811632 1.943410 1.550982 1.750328 1.777121 1.680629 1.610280 1.809544 1.596477 1.441816 1.896025 1.800429 1.941398 1.771708 1.647737 2.189145 2.046351 1.709955 2.148439 1.860798 1.687311 1.712307 2.252289 1.749790 1.645658 2.200781 2.092228 2.373986 1.720985 1.916995 2.487323 2.031083 1.854635 1.979457 2.612432 2.212457 2.158300 2.297820 2.062283 2.124152 2.203818 2.519377 2.422624 2.143992 2.965139 3.145629 2.872658 2.189845 2.404942 2.277774 2.266416 2.337928 2.247109 2.357666 2.593454 2.656232 2.362665 2.291410 2.407921 2.656801 2.536210 2.174557 2.655833 2.531449 2.530542 3.034709 2.685986 2.792087 2.785149 2.910143 2.756853 2.835050 2.869907 2.831291 2.793756 2.830096 2.823824 2.861718 2.867351 2.905148 2.923709 2.853868 3.053245 2.888889 2.691239 2.960599 3.009588 2.795993 2.778540 2.692812 2.991447 2.678639 2.908241 2.572202 3.092452 2.827089 2.664721 2.728372 2.777606 2.801153 3.081013 2.970170 3.450254 3.036417 3.246992 5.118576 5.121171 5.133477 5.089651 57.411193 57.411133 57.404507 57.407980 57.413146 57.407793 57.405783 57.407668 57.400869 57.403086 57.392331 57.396776 57.393716 57.386601 57.395995 57.399818 57.385917 57.386844 57.389572 80.072833 105.845974 105.844075 105.844954 105.843884 1.082096165464D+03 PT5263.600S 2018-03-26T04:42:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N 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 H H H -0.161215 -0.176265 -0.425002 -0.190909 -0.357630 -0.644756 0.262557 0.170884 0.052967 0.463394 -0.332729 -0.365298 -0.362039 0.273677 0.319537 -0.367417 -0.388268 0.162642 -0.303500 0.123769 -0.420453 -0.286483 -0.193644 -0.816848 0.254226 0.278974 0.278641 0.295443 0.295210 0.247797 0.277466 0.218985 0.232440 0.237486 0.235862 0.241700 0.241171 0.260076 0.367554 0.00000 -10.03274 -10.02624 -9.99709 -9.98768 -9.96882 -9.94413 -9.94129 -9.93876 -9.93669 -9.93463 -9.93446 -9.93304 -9.92625 -9.92179 -9.92129 -9.91772 -9.91634 -9.91394 -9.89713 -0.99915 -0.98968 -0.97035 -0.94344 -0.89244 -0.80608 -0.79653 -0.76738 -0.72953 -0.70052 -0.69877 -0.68975 -0.67231 -0.66275 -0.61835 -0.60078 -0.59153 -0.57705 -0.55305 -0.53697 -0.51672 -0.50692 -0.50143 -0.47218 -0.45552 -0.45341 -0.44435 -0.43160 -0.42795 -0.41766 -0.40661 -0.40409 -0.40100 -0.39650 -0.39528 -0.38807 -0.38688 -0.38002 -0.37079 -0.36921 -0.36068 -0.35869 -0.35321 -0.35232 -0.33924 -0.33338 -0.32940 -0.31814 -0.31561 -0.31405 -0.30896 -0.28730 -0.27358 -0.24788 -0.23859 -0.23410 -0.22401 -0.22286 -0.21367 -0.19846 -0.11737 -0.09547 -0.06259 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13253 0.85914 0.97820 0.85429 1.27039 1.09849 1.00556 0.36928 0.25933 0.36135 1.13253 0.85915 0.97656 0.85938 1.30643 1.04928 1.01906 0.41442 0.21948 0.36897 1.13229 0.85946 0.94718 0.89880 1.16622 0.98489 1.30819 0.39214 0.22501 0.52184 1.13255 0.85915 0.97708 0.86697 1.24842 1.09393 1.01902 0.37155 0.33310 0.32359 1.15926 0.83089 0.82576 0.75755 0.97421 0.98208 1.11403 0.15130 0.08532 0.45669 1.17417 0.81409 0.72007 0.71003 0.87703 0.89881 0.94278 0.14272 0.11103 0.25859 1.17432 0.81389 0.74602 0.42890 0.91184 0.88337 0.80985 -0.04596 -0.19787 0.21568 1.17457 0.81393 0.79110 0.27343 0.90865 0.83488 0.72344 0.10655 0.08232 0.15747 1.17456 0.81384 0.79144 0.26031 0.89080 0.84913 0.74081 0.18010 0.08060 0.17833 1.17438 0.81408 0.76463 0.32300 0.79710 0.91085 0.86235 -0.11377 -0.03877 0.02453 1.17438 0.81386 0.75123 0.63414 0.91318 0.98006 0.71436 -0.01722 0.17846 0.20234 1.17435 0.81401 0.75222 0.55930 0.93479 0.86665 0.82252 0.07520 0.15512 0.20332 1.17436 0.81401 0.75199 0.56672 0.92284 0.87976 0.82047 0.03457 0.18592 0.20167 1.17431 0.81387 0.75139 0.44340 0.90370 0.90850 0.80892 -0.11546 -0.22119 0.23110 1.17438 0.81390 0.75410 0.47126 0.89960 0.86625 0.83692 -0.09684 -0.07399 0.03599 1.17438 0.81395 0.75092 0.59058 0.92230 0.86673 0.82179 0.03441 0.18283 0.19396 1.17440 0.81397 0.75407 0.57708 0.93329 0.85716 0.81540 0.10750 0.15093 0.18185 1.17446 0.81382 0.77319 0.36348 0.95021 0.77518 0.79511 0.00036 -0.00280 0.19867 1.17439 0.81396 0.75440 0.56097 0.93974 0.92223 0.74677 0.03914 0.10675 0.24552 1.17466 0.81385 0.79376 0.34469 0.90260 0.80142 0.74430 0.07075 0.10526 0.12937 1.17432 0.81412 0.74409 0.54698 0.90253 0.92932 0.80684 0.07106 0.14357 0.27298 1.17437 0.81412 0.74975 0.54400 0.91104 0.93573 0.77140 0.01146 0.13231 0.24538 1.17444 0.81413 0.75897 0.52769 0.94652 0.90853 0.73959 0.12815 -0.03328 0.23014 1.17419 0.81426 0.72606 0.71867 0.93364 0.89560 0.90895 0.25010 0.17770 0.19141 0.50275 0.22453 0.50273 0.22486 0.50475 0.19145 0.51035 0.20855 0.51066 0.20971 0.51678 0.23957 0.50889 0.21169 0.52130 0.22805 0.51263 0.26258 0.51486 0.24970 0.51481 0.24924 0.50470 0.25568 0.50476 0.25755 0.50587 0.23354 0.48093 0.15093 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 O O O O N 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 H H H -0.188566 -0.205245 -0.436024 -0.225353 -0.337096 -0.649306 0.259965 0.133641 0.040078 0.481605 -0.344786 -0.357498 -0.352327 0.301461 0.318432 -0.351855 -0.365660 0.158303 -0.303876 0.119341 -0.405798 -0.289568 -0.194870 -0.790573 0.272718 0.272410 0.303796 0.281094 0.279625 0.243653 0.279423 0.250650 0.224796 0.235437 0.235944 0.239617 0.237690 0.260585 0.368139 0.00000 -3.48590942e+00 -9.00499608e-01 6.84509101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.8603 -2.2888 1.7398 9.3151 -117.8785 -137.4683 -139.8502 -8.0198 11.6268 -3.8026 13.8539 -5.7360 -8.1179 -8.0198 11.6268 -3.8026 -539.0335 -43.0866 19.5751 -71.4772 -161.9468 103.8691 15.5097 4.9589 11.3307 -3.5608 -15517.7457 -1547.5234 -320.3845 -200.8510 729.6529 96.7489 136.3153 108.1202 136.9028 -2385.7321 -2905.5571 -302.1583 -32.2221 17.8300 -6.0784 0 -1087.3118094 7.679E-9 2.448E-5 10.3000138,-4.264563,-6.0354509,-5.9625441,8.6442254,-2.827117 C01 [X(C19H15N1O4)] -3.4859094 -0.9004996 0.6845091 @ -0.000058900 -0.000072810 0.000019098 -0.000038044 0.000077782 -0.000010322 -0.000015307 0.000010810 -0.000027189 -0.000030170 -0.000027001 0.000045002 0.000034952 0.000002516 0.000001233 -0.000001279 0.000013125 0.000004068 -0.000038516 -0.000006026 0.000005714 0.000024937 0.000080346 -0.000037616 0.000011534 -0.000098591 0.000023774 -0.000013393 -0.000002900 0.000010193 0.000059737 0.000014507 0.000006238 0.000012577 -0.000037576 0.000002161 0.000001235 0.000027858 0.000001330 -0.000024037 0.000014135 0.000000138 0.000037983 0.000011210 0.000009403 -0.000016313 0.000011569 -0.000008919 -0.000002272 -0.000011808 0.000015332 0.000004685 -0.000014237 0.000001800 0.000008822 -0.000021937 -0.000011194 0.000023724 -0.000005097 -0.000086226 -0.000006348 -0.000003184 -0.000006364 -0.000003313 0.000001469 0.000012513 -0.000003426 0.000001494 -0.000000408 -0.000033767 0.000047036 0.000021575 -0.000019379 0.000001935 0.000013863 0.000001024 -0.000005426 -0.000003080 -0.000005841 -0.000003827 -0.000002676 0.000009356 -0.000001243 -0.000006867 0.000012921 0.000001277 0.000006462 0.000000325 -0.000003218 -0.000000387 -0.000004459 0.000008881 0.000000793 0.000032651 0.000016025 0.000005011 0.000001165 -0.000001094 -0.000004968 -0.000000969 0.000003903 0.000003861 -0.000000371 0.000005671 0.000000101 0.000004330 -0.000011458 -0.000013175 0.000007118 -0.000023010 0.000002648 0.000015888 -0.000005522 -0.000000792 0.000011141 0.000004413 0.000007872 306.2075999999998 AuxInfo=1/0/N:24,22,23,19,21,16,17,12,13,11,6,20,15,14,7,10,18,8,9,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1/rA:39O1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s7;s10;s10;s11;;s12s15;s13s15;s3s14;s14;s4s15;s18;s19;s21s22;s20;s6;s6;s11;s12;s13;s16;s17;s19;s21;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000277721 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:24,22,23,19,21,16,17,12,13,11,6,20,15,14,7,10,18,8,9,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1/rA:39O1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s7;s10;s10;s11;;s12s15;s13s15;s3s14;s14;s4s15;s18;s19;s21s22;s20;s6;s6;s11;s12;s13;s16;s17;s19;s21;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10864.inp" -scrdir="/scratch/" chk=000277721-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 000277721 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 (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| 0.000101 0.000037 0.105189 0.027619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.921718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1802.0593672498 270 636 270 84 84 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 39 39 39 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 0 306.2075999999998 AuxInfo=1/0/N:24,22,23,19,21,16,17,12,13,11,6,20,15,14,7,10,18,8,9,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1/rA:39O1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s7;s10;s10;s11;;s12s15;s13s15;s3s14;s14;s4s15;s18;s19;s21s22;s20;s6;s6;s11;s12;s13;s16;s17;s19;s21;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.728433 0.000000 7.720057 4.753898 0.000000 6.945855 7.560636 12.276816 0.000000 2.388516 2.399054 6.249991 6.493257 0.000000 2.483020 3.656731 5.348125 8.690947 2.394679 0.000000 3.629518 2.470437 4.113116 8.823476 2.366138 1.509940 0.000000 1.252610 3.576091 6.523067 7.226941 1.427216 1.530686 2.412319 0.000000 3.582883 1.256533 4.876618 7.553184 1.452010 2.431049 1.486995 2.376964 0.000000 2.981851 2.976312 7.420071 5.085479 1.437532 3.787653 3.755107 2.535357 2.553752 0.000000 4.962968 2.949805 2.757648 10.009917 3.658998 2.633080 1.371994 3.770345 2.471729 4.975484 0.000000 4.282288 2.922092 7.614873 4.869276 2.473652 4.812082 4.444934 3.748290 3.042611 1.418875 5.468685 0.000000 2.942217 4.281984 8.604703 4.239428 2.476395 4.485695 4.788499 3.035802 3.772464 1.421032 6.076829 2.458727 0.000000 5.798910 4.405248 2.415661 11.372001 4.931982 3.317742 2.566270 4.732991 3.884507 6.313745 1.461200 6.887877 7.330125 0.000000 5.229172 5.211552 9.942354 2.408908 4.279299 6.597656 6.562881 5.221667 5.235490 2.841769 7.706652 2.460566 2.460113 9.096534 0.000000 5.235771 4.193422 8.925776 3.703903 3.758203 6.128653 5.837048 4.931259 4.424178 2.443862 6.858216 1.407250 2.825536 8.285727 1.419725 0.000000 4.214378 5.225362 9.776770 2.835458 3.757167 5.874219 6.098405 4.414034 4.949105 2.442630 7.346861 2.824438 1.404062 8.651933 1.421055 2.442196 0.000000 7.204865 5.159226 1.401075 12.468204 6.140492 4.732105 3.805776 6.100722 4.930027 7.457054 2.485298 7.872995 8.545255 1.435050 10.157088 9.247728 9.820481 0.000000 5.628358 5.420914 3.704246 11.833648 5.369165 3.250533 3.160961 4.780637 4.637777 6.805146 2.562410 7.576372 7.653686 1.427642 9.645251 8.972193 9.034150 2.438222 0.000000 6.589428 6.600266 11.351458 1.266928 5.781419 8.087943 8.060683 6.686087 6.714166 4.343962 9.185350 3.853053 3.818405 10.586213 1.502799 2.565049 2.516156 11.621411 11.147792 0.000000 8.216573 6.563502 2.456176 13.798178 7.402307 5.739083 5.038257 7.199509 6.268074 8.760781 3.797453 9.236539 9.797327 2.486278 11.503315 10.621616 11.107196 1.412896 2.820334 12.978670 0.000000 6.866397 6.766993 4.220899 13.220287 6.768840 4.585493 4.564264 6.112287 6.035143 8.205899 3.844249 8.978951 9.022383 2.478655 11.047126 10.376498 10.410810 2.820265 1.407276 12.549546 2.446764 0.000000 8.070178 7.256958 3.735449 14.143884 7.671175 5.678911 5.343612 7.204184 6.733806 9.089198 4.326282 9.727826 10.008817 2.866773 11.906366 11.130732 11.372768 2.442812 2.442637 13.403825 1.410190 1.415447 0.000000 7.774191 7.082482 11.796230 2.428341 6.683421 9.047145 8.834311 7.732804 7.413580 5.278592 9.846493 4.416994 5.067730 11.283449 2.607890 3.009893 3.900072 12.209203 11.970918 1.525927 13.596255 13.376590 14.134804 0.000000 2.808515 4.382879 5.581385 9.170256 3.142560 1.106420 2.199884 2.157672 3.206181 4.463624 3.047148 5.614753 4.932514 3.426220 7.207859 6.879187 6.335442 4.822265 3.094973 8.674793 5.683049 4.305598 5.471236 9.730835 0.000000 2.801223 4.377522 5.613363 9.284873 3.136947 1.106367 2.202632 2.154578 3.200407 4.457289 3.060166 5.391019 5.162210 3.447378 7.199872 6.697443 6.511922 4.851894 3.106279 8.672642 5.713731 4.320806 5.496103 9.596383 1.779531 0.000000 5.685591 2.554639 2.295509 10.014516 3.987825 3.546926 2.087803 4.443329 2.586705 5.125282 1.098284 5.365728 6.331323 2.170206 7.676529 6.704541 7.492954 2.621868 3.497264 9.107794 4.033848 4.648626 4.861589 9.628743 4.021267 4.032919 0.000000 4.780003 2.349219 6.902993 5.834915 2.699924 4.799103 4.155044 4.027613 2.759299 2.179893 4.983339 1.091044 3.447412 6.408933 3.448283 2.172349 3.915421 7.271558 7.230624 4.734859 8.649284 8.609660 9.243026 5.045877 5.695664 5.309751 4.736901 0.000000 2.377535 4.787625 8.727825 4.888579 2.704608 4.200223 4.785429 2.763542 4.055827 2.182710 6.107974 3.447737 1.091324 7.228131 3.447932 3.916814 2.169400 8.513844 7.373897 4.685117 9.683758 8.690016 9.761557 6.031737 4.440348 4.883437 6.519419 4.349930 0.000000 6.237526 4.632607 9.266466 4.060050 4.629053 6.961877 6.520777 5.862364 5.080518 3.428383 7.419093 2.157723 3.920136 8.859271 2.187316 1.094693 3.441335 9.714751 9.645791 2.803034 11.104641 11.038895 11.706951 2.645374 7.770638 7.486162 7.136153 2.482317 5.011397 0.000000 4.693012 6.241566 10.709925 2.475772 4.651099 6.590925 6.960345 5.105782 5.901266 3.442607 8.235764 3.919036 2.178435 9.490610 2.163810 3.425720 1.094817 10.695726 9.780074 2.681781 11.949304 11.129198 12.145564 4.199598 6.932098 7.220171 8.439763 5.010007 2.514983 4.336711 0.000000 4.713003 5.349035 4.591600 11.192048 4.822584 2.505141 2.905657 4.006889 4.370891 6.250236 2.813989 7.154508 6.974505 2.182703 9.081530 8.522746 8.369929 3.435130 1.091478 10.577741 3.911621 2.154252 3.422855 11.488561 2.264504 2.253934 3.885915 6.938807 6.605185 9.274128 9.056060 0.000000 9.259725 7.258058 2.706915 14.636806 8.317191 6.777327 5.971477 8.209380 7.105247 9.636792 4.665135 10.021950 10.715199 3.476676 12.323776 11.386522 11.995094 2.180153 3.917895 13.779925 1.097563 3.442750 2.178861 14.327354 6.740246 6.774147 4.703820 9.372335 10.648159 11.804481 12.860509 5.009178 0.000000 7.038954 7.582313 5.315231 13.656226 7.294942 4.975651 5.249752 6.455020 6.736711 8.725403 4.731483 9.596670 9.428455 3.464982 11.558254 10.977384 10.828319 3.914664 2.172483 13.054504 3.438882 1.094402 2.180854 13.955096 4.579464 4.586855 5.621341 9.306902 8.996323 11.694232 11.478655 2.476954 4.347798 0.000000 9.029264 8.348721 4.623403 15.212692 8.739835 6.687266 6.425756 8.217492 7.825790 10.163399 5.421089 10.816649 11.057880 3.961810 12.986782 12.220427 12.430248 3.433629 3.437132 14.485708 2.171812 2.183795 1.095041 15.225745 6.422055 6.447028 5.932502 10.330368 10.774673 12.797008 13.184157 4.327232 2.503367 2.518024 0.000000 8.035524 6.699733 11.336832 3.158109 6.654818 9.047992 8.664164 7.833989 7.197349 5.307140 9.571356 4.319980 5.274274 11.027935 2.908903 2.981365 4.243850 11.857473 11.823955 2.183392 13.261840 13.226452 13.894098 1.106011 9.725565 9.668320 9.244227 4.814681 6.279225 2.432696 4.673713 11.429401 13.933952 13.874065 14.988995 0.000000 7.738218 7.027230 11.674047 3.160168 6.647827 8.960403 8.742734 7.680240 7.349551 5.300880 9.738425 4.312163 5.269262 11.158769 2.903636 2.974809 4.238951 12.078111 11.839805 2.182497 13.453882 13.234282 13.987147 1.106024 9.737304 9.401290 9.525171 4.811559 6.271266 2.425035 4.670632 11.363627 14.182345 13.810254 15.071607 1.783083 0.000000 8.668769 8.162691 12.878680 2.527834 7.710079 10.062054 9.896332 8.709836 8.482902 6.288465 10.924807 5.497207 5.939172 12.360020 3.516064 4.090846 4.667215 13.294087 13.028196 2.152204 14.680919 14.434371 15.209842 1.100327 10.713642 10.610856 10.712623 6.145926 6.834915 3.737142 4.750106 12.522625 15.413959 14.994539 16.300275 1.797406 1.797650 0.000000 8.705438 5.629738 0.988933 13.170326 7.224487 6.319901 5.101903 7.511322 5.835933 8.368208 3.744246 8.506006 9.562231 3.263819 10.837759 9.789960 10.712995 1.988514 4.423905 12.224873 2.518598 4.690952 3.919523 12.614759 6.515430 6.551486 3.249473 7.755237 9.697952 10.076707 11.651800 5.391639 2.341587 5.770484 4.634394 12.110920 12.488964 13.693140 0.000000 C19H15NO4 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 0 306.2075999999998 AuxInfo=1/0/N:24,22,23,19,21,16,17,12,13,11,6,20,15,14,7,10,18,8,9,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1/rA:39O1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s7;s10;s10;s11;;s12s15;s13s15;s3s14;s14;s4s15;s18;s19;s21s22;s20;s6;s6;s11;s12;s13;s16;s17;s19;s21;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7915456 0.0818398 0.0750214 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= 15225 NPrTT= 79155 LenC2= 11813 LenP2D= 37168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.92D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1086.82033536653 -1086.80400854243 0.016326824102 -1085.35532767886 1.448680863571 -1086.99979085920 -1.644463180343 -1087.18908430583 -0.189293446626 -1087.10688827740 0.082196028431 -1087.26836304798 -0.161474770587 -1087.31060115096 -0.042238102976 -1087.31138584301 -0.000784692050 -1087.31165518448 -0.000269341475 -1087.31168766310 -0.000032478620 -1087.31170587839 -0.000018215286 -1087.31171053982 -0.000004661432 -1087.31179846675 -0.000087926926 -1087.31179793788 0.000000528866 -1087.31179882319 -0.000000885309 -1087.31179885183 -0.000000028635 -1087.31179890808 -0.000000056254 -1087.31179891111 -0.000000003027 -1087.31179891115 -0.000000000039 -1087.31179891117 -0.000000000020 -1087.31179891119 -0.000000000020 -1087.31179891 22 1.082096310940e+03 -6.140134843761e+03 2.168667366661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212325. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.41D+03 2.89D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.91D+02 3.32D+00. 117 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.25D+00 8.54D-02. 117 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 7.42D-04 1.89D-03. 101 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.95D-07 3.89D-05. 16 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.94D-11 3.19D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.33D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 587 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 483.186 -0.489 224.607 -4.185 -5.990 105.445 813.574 23.875 524.146 -20.763 -18.581 179.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3673S 2018-03-26T04:58:03.000+02:00 -18.81919 -18.77023 -18.76486 -18.74921 -14.07465 -10.03274 -10.02624 -9.99708 -9.98768 -9.96882 -9.94413 -9.94129 -9.93876 -9.93668 -9.93462 -9.93446 -9.93303 -9.92624 -9.92179 -9.92129 -9.91771 -9.91634 -9.91393 -9.89712 -0.99914 -0.98968 -0.97035 -0.94344 -0.89244 -0.80608 -0.79653 -0.76738 -0.72953 -0.70052 -0.69877 -0.68975 -0.67231 -0.66275 -0.61835 -0.60078 -0.59153 -0.57705 -0.55305 -0.53697 -0.51672 -0.50692 -0.50143 -0.47218 -0.45552 -0.45341 -0.44435 -0.43159 -0.42795 -0.41766 -0.40661 -0.40409 -0.40100 -0.39650 -0.39527 -0.38807 -0.38688 -0.38002 -0.37079 -0.36921 -0.36068 -0.35869 -0.35321 -0.35232 -0.33924 -0.33338 -0.32940 -0.31814 -0.31561 -0.31405 -0.30896 -0.28730 -0.27358 -0.24788 -0.23859 -0.23410 -0.22401 -0.22286 -0.21367 -0.19846 -0.11736 -0.09547 -0.06259 -0.05505 -0.04609 -0.03518 -0.00208 0.01100 0.03009 0.06003 0.07605 0.08336 0.08965 0.09732 0.10078 0.10238 0.10690 0.12010 0.12287 0.12612 0.13320 0.13939 0.14617 0.15085 0.15167 0.15798 0.16404 0.17425 0.17660 0.18263 0.18570 0.19293 0.20221 0.20662 0.21045 0.21326 0.22705 0.23091 0.23880 0.24122 0.24799 0.25266 0.25902 0.26417 0.26694 0.26916 0.27674 0.28621 0.28766 0.29032 0.30254 0.30923 0.31304 0.31494 0.32008 0.32543 0.33327 0.33690 0.33836 0.34207 0.34477 0.35195 0.35697 0.36272 0.36392 0.36685 0.37048 0.37612 0.37886 0.38843 0.38887 0.39312 0.39840 0.39974 0.40497 0.42222 0.42540 0.44315 0.44640 0.44783 0.45231 0.45582 0.45879 0.46558 0.46945 0.47122 0.48420 0.49120 0.50712 0.50810 0.52071 0.52397 0.52877 0.55283 0.56243 0.58718 0.59337 0.60162 0.61423 0.61913 0.62951 0.63284 0.64391 0.65589 0.66186 0.68029 0.68861 0.70419 0.70733 0.72079 0.73811 0.75338 0.75663 0.77155 0.77847 0.79067 0.79891 0.83562 0.84133 0.86833 0.86954 0.88403 0.89579 0.90403 0.90802 0.91365 0.92432 0.93884 0.94836 0.95894 0.97844 0.99168 0.99641 1.01135 1.02283 1.04766 1.05142 1.06382 1.07156 1.08880 1.09983 1.10665 1.11243 1.12293 1.12984 1.15190 1.19140 1.19405 1.23017 1.24305 1.31279 1.32999 1.37819 1.41540 1.42890 1.45164 1.46655 1.48503 1.66015 1.66530 1.68872 1.70271 22.25336 22.31600 22.43635 22.46252 22.49576 22.52784 22.54666 22.56679 22.57142 22.57881 22.61345 22.62861 22.64946 22.65818 22.67960 22.72652 22.75456 22.77156 22.77730 31.50026 41.49281 41.52888 41.54324 41.54485 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 O O O O N 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 H H H -0.188487 -0.205213 -0.436045 -0.225359 -0.336985 -0.649347 0.259981 0.133467 0.039995 0.481505 -0.344770 -0.357383 -0.352259 0.301557 0.318476 -0.351952 -0.365699 0.158392 -0.303969 0.119374 -0.405838 -0.289548 -0.194904 -0.790494 0.272732 0.272422 0.303795 0.281049 0.279644 0.243657 0.279422 0.250652 0.224792 0.235420 0.235942 0.239601 0.237673 0.260570 0.368133 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 O O O O N C C C C C C C C C C C C C C C C C C C -0.188487 -0.205213 -0.067912 -0.225359 -0.336985 -0.104193 0.259981 0.133467 0.039995 0.481505 -0.040975 -0.076335 -0.072614 0.301557 0.318476 -0.108295 -0.086278 0.158392 -0.053318 0.119374 -0.181046 -0.054128 0.041039 -0.052650 0.00000 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