Gaussian 09 GINC-KIMIK2071 CBGUSER 000256212 EM64L-G09RevD.01 24-Feb-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 276.2047999999998 0 1 AuxInfo=1/0/N:19,20,16,17,12,13,14,21,11,22,10,9,7,8,18,15,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36OONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s3s6;s4s6;s5;s6;s9;s7;s8;s9;s1s11;s10;s10;s2s15;s12s16;s13s17;s14s18;s1s2;s5;s3;s4;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11634.inp" -scrdir="/scratch/" chk=000256212.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256212 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 21 22 22 15 22 18 22 5 7 24 5 8 25 9 23 7 8 10 12 13 11 14 16 17 15 26 19 27 20 28 21 29 18 19 30 20 31 21 32 33 34 35 36 1.388 1.4654 1.3857 1.468 1.4887 1.4153 1.0226 1.4887 1.4153 1.0226 1.5315 1.1345 1.4363 1.4363 1.4192 1.389 1.389 1.4187 1.3931 1.4289 1.4289 1.3744 1.0904 1.4166 1.0841 1.4166 1.0841 1.4153 1.091 1.43 1.3757 1.0863 1.3757 1.0863 1.376 1.0911 1.0911 1.0862 1.098 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 5 5 7 5 5 8 3 3 3 4 4 9 7 7 8 3 3 6 4 4 6 5 5 11 6 6 16 9 9 15 7 7 19 8 8 20 9 9 21 1 1 11 10 10 19 10 10 20 2 2 15 12 12 16 13 13 17 14 14 18 1 1 1 2 2 35 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 22 7 24 24 8 25 25 4 9 23 9 23 23 8 10 10 6 12 12 6 13 13 11 14 14 16 17 17 15 26 26 19 27 27 20 28 28 21 29 29 11 18 18 19 30 30 20 31 31 15 21 21 16 32 32 17 33 33 18 34 34 2 35 36 35 36 36 106.1087 106.0826 119.7982 112.8566 115.9075 119.7982 112.8566 115.9077 112.4524 111.3589 105.7096 111.3591 105.7096 109.9214 121.2451 119.3746 119.3747 118.754 120.5699 120.5824 118.754 120.5699 120.5824 119.3175 118.9774 121.7051 118.9123 118.9122 122.175 116.0286 121.7464 122.225 119.1978 121.5516 119.2408 119.1978 121.5516 119.2408 122.0935 120.1516 117.7549 127.9609 109.8446 122.1945 120.3603 118.7095 120.9298 120.3603 118.7096 120.9297 109.9349 128.1055 121.9596 121.5601 118.1465 120.293 121.5601 118.1465 120.293 116.0187 121.6282 122.3531 108.0293 107.9416 107.9417 107.8226 107.8227 116.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 22 22 15 15 15 22 22 18 18 18 7 7 7 24 24 24 5 5 24 24 8 8 8 25 25 25 5 5 25 25 3 3 4 4 23 23 8 8 10 10 7 7 10 10 7 7 8 8 3 3 6 6 4 4 6 6 5 5 14 14 5 5 11 11 6 6 17 17 6 6 16 16 9 9 26 26 7 7 27 27 8 8 28 28 9 9 29 29 1 1 11 11 10 10 30 30 10 10 31 31 2 2 15 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 22 22 22 18 18 22 22 22 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 18 2 35 36 15 21 1 35 36 4 9 23 4 9 23 6 12 6 12 3 9 23 3 9 23 6 13 6 13 11 14 11 14 11 14 3 12 3 12 4 13 4 13 16 17 16 17 19 27 19 27 20 28 20 28 15 26 15 26 21 29 21 29 19 30 19 30 20 31 20 31 1 18 1 18 16 32 16 32 17 33 17 33 18 34 18 34 2 21 2 21 12 32 12 32 13 33 13 33 14 34 14 34 179.9999 0.0 -0.0001 -116.3415 116.3414 -0.0001 -179.9999 0.0001 116.4189 -116.4188 -33.3156 92.47 -148.1862 -175.2946 -49.509 69.8348 19.6291 -163.8687 160.5051 -22.9928 33.3158 -92.4697 148.1864 175.2952 49.5098 -69.8342 -19.6294 163.8685 -160.5058 22.9921 -63.1962 116.8036 63.1926 -116.8076 179.9983 -0.002 -3.7728 179.7256 175.363 -1.1387 3.7729 -179.7254 -175.3629 1.1388 0.5389 -179.6911 179.691 -0.539 -175.1156 3.7368 1.3223 -179.8253 175.1155 -3.7368 -1.3224 179.8253 179.9999 -0.0001 0.0002 -179.9998 -179.9998 0.0001 0.0 179.9999 -0.1608 -179.9436 -179.923 0.2943 0.1609 179.9436 179.9231 -0.2943 -180.0 -0.0002 0.0 179.9999 -0.9419 179.278 -179.8211 0.3988 0.942 -179.2781 179.8211 -0.399 -0.0001 180.0 179.9999 0.0 0.0 179.9999 -179.9998 0.0 0.3571 -179.8675 -179.865 -0.0896 -0.3572 179.8676 179.865 0.0898 180.0 -0.0002 0.0001 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11386 LenP2D= 37110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.65D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00473 0.01004 0.01061 0.01069 0.01355 0.01457 0.01658 0.01730 0.01743 0.01797 0.01804 0.01848 0.01948 0.01960 0.01989 0.02008 0.02019 0.02042 0.02049 0.02069 0.02072 0.02120 0.02128 0.02139 0.02204 0.02211 0.02225 0.02246 0.05892 0.06499 0.07203 0.07333 0.10066 0.11561 0.11821 0.13726 0.14177 0.15399 0.15999 0.16000 0.16000 0.16000 0.16000 0.16009 0.16023 0.16072 0.16222 0.19144 0.22033 0.22154 0.22198 0.22535 0.23411 0.23455 0.23668 0.24048 0.24663 0.24869 0.24996 0.25191 0.26022 0.29659 0.30519 0.31603 0.32459 0.32495 0.33902 0.33910 0.34683 0.34693 0.34717 0.34830 0.35238 0.35254 0.35317 0.35468 0.35500 0.35511 0.35986 0.37507 0.37752 0.38256 0.39867 0.40062 0.40753 0.41187 0.41322 0.42166 0.42624 0.42945 0.43923 0.44280 0.45340 0.45583 0.46364 0.46386 0.47224 0.48335 0.48838 0.49549 0.51154 RFO step: Lambda=-1.02766519D-06. 1 2 0.00058226 0.00000048 0.00001388 0.00001388 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 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 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 D97 D98 D99 D100 D101 D102 D103 D104 2.67810 2.80929 2.67621 2.81516 2.78694 2.64997 1.92799 2.78707 2.64992 1.92800 2.91366 2.09660 2.71964 2.71963 2.72445 2.66146 2.66146 2.70200 2.67628 2.71096 2.71096 2.63192 2.06520 2.69220 2.07235 2.69219 2.07235 2.68990 2.07314 2.67250 2.64462 2.07012 2.64462 2.07012 2.63640 2.07135 2.07135 2.06482 2.08541 2.08544 1.84609 1.84188 2.14132 2.01345 2.05070 2.14127 2.01336 2.05067 1.89366 1.97625 1.87511 1.97608 1.87500 1.86226 2.08578 2.09857 2.09858 2.06559 2.12777 2.08920 2.06559 2.12777 2.08919 2.10626 2.07584 2.10108 2.07138 2.07137 2.14038 2.04011 2.12435 2.11873 2.09070 2.09701 2.09548 2.09070 2.09700 2.09548 2.12987 2.08028 2.07303 2.22182 1.92490 2.13646 2.09645 2.08066 2.10606 2.09645 2.08067 2.10606 1.93080 2.22772 2.12466 2.12004 2.07202 2.09112 2.12005 2.07202 2.09111 2.03418 2.12949 2.11951 1.88111 1.90317 1.90313 1.90125 1.90124 1.97185 -3.14113 0.00056 -0.00089 -2.06230 2.06049 -0.00056 3.14116 0.00089 2.06353 -2.06170 -0.60204 1.60733 -2.62415 2.96399 -1.10982 0.94188 0.34647 -2.83344 3.05516 -0.12475 0.60221 -1.60726 2.62439 -2.96426 1.10946 -0.94208 -0.34679 2.83327 -3.05502 0.12504 -1.08010 2.06176 1.08493 -2.05640 -3.13930 0.00256 -0.01808 -3.12224 3.09932 -0.00484 0.01825 3.12225 -3.09915 0.00485 0.00666 -3.12387 3.12388 -0.00665 -3.09908 0.03955 0.00370 -3.14086 3.09889 -0.03972 -0.00372 3.14085 -3.14110 0.00051 0.00022 -3.14135 3.14115 -0.00048 -0.00018 3.14138 -0.00748 3.13882 3.12258 -0.01430 0.00747 -3.13882 -3.12259 0.01430 3.14158 -0.00012 -0.00004 3.14145 -0.00462 -3.14120 3.13993 0.00335 0.00464 3.14121 -3.13993 -0.00336 0.00003 3.14157 -3.14153 0.00001 0.00000 3.14147 -3.14150 -0.00003 0.00655 -3.14010 -3.13981 -0.00329 -0.00656 3.14012 3.13980 0.00329 3.14152 -0.00002 0.00007 -3.14147 -0.00020 -0.00002 -0.00019 -0.00001 -0.00013 -0.00001 -0.00003 -0.00013 -0.00001 -0.00003 0.00005 0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 0.00011 -0.00019 0.00007 0.00007 -0.00006 0.00002 0.00012 0.00001 0.00012 0.00001 0.00018 0.00001 0.00014 -0.00002 0.00002 -0.00002 0.00002 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00001 0.00017 0.00016 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00011 0.00010 0.00001 0.00004 0.00004 -0.00008 0.00004 -0.00005 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00005 -0.00002 0.00010 -0.00007 -0.00003 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00007 0.00011 -0.00004 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00005 0.00005 -0.00006 0.00001 -0.00019 0.00006 0.00006 0.00005 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00010 0.00024 -0.00014 0.00028 -0.00021 -0.00007 -0.00009 -0.00019 0.00028 -0.00009 -0.00020 0.00028 -0.00015 0.00028 -0.00013 -0.00008 -0.00022 0.00030 -0.00008 -0.00022 0.00030 0.00022 -0.00031 0.00009 -0.00071 0.00036 0.00036 0.00022 0.00022 -0.00047 0.00010 0.00013 -0.00021 -0.00026 -0.00014 -0.00013 -0.00009 0.00020 0.00035 0.00006 0.00064 0.00041 0.00072 -0.00018 -0.00041 -0.00011 -0.00035 -0.00028 0.00049 0.00057 -0.00059 -0.00035 -0.00065 0.00021 0.00045 0.00016 0.00026 0.00019 -0.00057 -0.00064 0.00034 0.00035 -0.00003 -0.00002 0.00014 0.00015 0.00013 0.00005 0.00033 0.00026 -0.00008 -0.00001 -0.00029 -0.00022 -0.00017 -0.00005 0.00003 0.00016 -0.00022 -0.00018 -0.00015 -0.00010 0.00017 0.00014 0.00011 0.00007 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00015 -0.00015 0.00002 0.00001 -0.00016 0.00014 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00009 -0.00007 0.00006 0.00003 0.00010 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00013 0.00010 -0.00005 -0.00007 -0.00012 -0.00009 0.00005 0.00009 -0.00003 -0.00003 0.00001 0.00001 -0.00072 -0.00019 -0.00068 -0.00018 -0.00033 0.00003 -0.00008 -0.00031 0.00004 -0.00008 0.00029 0.00005 -0.00006 -0.00006 -0.00028 -0.00023 -0.00023 0.00029 -0.00058 0.00021 0.00021 -0.00020 0.00004 0.00037 -0.00001 0.00037 -0.00001 0.00051 0.00002 0.00063 -0.00016 0.00003 -0.00016 0.00003 -0.00028 0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00080 0.00077 0.00040 -0.00030 0.00007 0.00038 -0.00031 0.00007 0.00007 -0.00040 0.00023 -0.00040 0.00020 0.00036 0.00021 -0.00010 -0.00010 -0.00020 0.00014 0.00008 -0.00022 0.00015 0.00008 -0.00047 0.00043 0.00004 0.00021 0.00021 -0.00043 0.00017 -0.00024 0.00006 0.00004 0.00030 -0.00034 0.00004 0.00030 -0.00034 -0.00013 0.00038 -0.00025 0.00051 -0.00037 -0.00014 -0.00013 -0.00031 0.00045 -0.00013 -0.00031 0.00045 -0.00036 0.00054 -0.00018 -0.00009 -0.00030 0.00040 -0.00009 -0.00030 0.00040 0.00023 -0.00042 0.00018 -0.00084 0.00023 0.00023 0.00014 0.00014 0.00005 0.00010 0.00015 -0.00023 -0.00005 -0.00041 -0.00014 -0.00010 0.00023 0.00010 0.00035 0.00108 0.00032 0.00068 0.00067 -0.00010 0.00027 -0.00073 -0.00050 -0.00039 -0.00016 -0.00101 -0.00025 -0.00060 -0.00062 0.00014 -0.00020 0.00059 0.00038 0.00028 0.00007 0.00043 0.00044 -0.00012 -0.00011 0.00014 0.00015 0.00025 0.00002 0.00022 -0.00001 -0.00019 0.00002 -0.00015 0.00005 -0.00007 0.00008 -0.00010 0.00005 -0.00015 0.00010 0.00008 0.00033 0.00008 -0.00015 -0.00013 -0.00036 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00008 0.00022 -0.00008 0.00006 -0.00009 -0.00022 0.00007 -0.00007 0.00004 -0.00001 0.00004 -0.00001 -0.00008 -0.00017 -0.00032 -0.00041 0.00009 0.00018 0.00032 0.00041 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00008 -0.00015 -0.00006 0.00002 -0.00007 0.00016 0.00007 -0.00004 -0.00004 0.00001 0.00001 2.67738 2.80911 2.67553 2.81498 2.78661 2.65001 1.92791 2.78676 2.64995 1.92792 2.91396 2.09665 2.71958 2.71957 2.72417 2.66123 2.66123 2.70229 2.67571 2.71118 2.71117 2.63171 2.06524 2.69256 2.07234 2.69255 2.07234 2.69041 2.07316 2.67312 2.64446 2.07015 2.64447 2.07015 2.63612 2.07137 2.07137 2.06485 2.08538 2.08542 1.84689 1.84265 2.14172 2.01314 2.05076 2.14165 2.01305 2.05074 1.89373 1.97585 1.87534 1.97569 1.87520 1.86263 2.08598 2.09847 2.09848 2.06539 2.12790 2.08927 2.06537 2.12792 2.08927 2.10579 2.07627 2.10113 2.07159 2.07159 2.13995 2.04029 2.12411 2.11879 2.09074 2.09731 2.09514 2.09074 2.09730 2.09515 2.12974 2.08066 2.07278 2.22234 1.92453 2.13631 2.09632 2.08034 2.10651 2.09632 2.08035 2.10650 1.93044 2.22826 2.12448 2.11995 2.07171 2.09151 2.11995 2.07171 2.09151 2.03442 2.12907 2.11970 1.88026 1.90340 1.90336 1.90139 1.90138 1.97190 -3.14103 0.00070 -0.00112 -2.06234 2.06008 -0.00070 3.14107 0.00112 2.06364 -2.06135 -0.60096 1.60765 -2.62347 2.96465 -1.10991 0.94215 0.34574 -2.83394 3.05477 -0.12490 0.60120 -1.60751 2.62379 -2.96488 1.10960 -0.94228 -0.34620 2.83365 -3.05474 0.12511 -1.07967 2.06219 1.08481 -2.05651 -3.13916 0.00271 -0.01783 -3.12221 3.09954 -0.00484 0.01806 3.12227 -3.09930 0.00490 0.00658 -3.12379 3.12378 -0.00660 -3.09923 0.03965 0.00378 -3.14053 3.09898 -0.03987 -0.00385 3.14049 -3.14108 0.00053 0.00023 -3.14134 3.14113 -0.00049 -0.00019 3.14137 -0.00740 3.13903 3.12251 -0.01424 0.00738 -3.13904 -3.12253 0.01424 -3.14157 -0.00013 0.00000 3.14144 -0.00469 -3.14137 3.13961 0.00294 0.00473 3.14138 -3.13960 -0.00295 0.00003 3.14156 -3.14154 0.00000 0.00000 3.14143 -3.14146 -0.00003 0.00655 -3.14002 -3.13996 -0.00335 -0.00654 3.14005 3.13996 0.00336 3.14148 -0.00006 0.00008 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000049 0.002409 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.087085e-06 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 21 22 22 15 22 18 22 5 7 24 5 8 25 9 23 7 8 10 12 13 11 14 16 17 15 26 19 27 20 28 21 29 18 19 30 20 31 21 32 33 34 35 36 1.4172 1.4866 1.4162 1.4897 1.4748 1.4023 1.0202 1.4749 1.4023 1.0203 1.5418 1.1095 1.4392 1.4392 1.4417 1.4084 1.4084 1.4298 1.4162 1.4346 1.4346 1.3927 1.0929 1.4247 1.0966 1.4246 1.0966 1.4234 1.0971 1.4142 1.3995 1.0955 1.3995 1.0955 1.3951 1.0961 1.0961 1.0927 1.1035 1.1036 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 18 5 5 7 5 5 8 3 3 3 4 4 9 7 7 8 3 3 6 4 4 6 5 5 11 6 6 16 9 9 15 7 7 19 8 8 20 9 9 21 1 1 11 10 10 19 10 10 20 2 2 15 12 12 16 13 13 17 14 14 18 1 1 1 2 2 35 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 22 7 24 24 8 25 25 4 9 23 9 23 23 8 10 10 6 12 12 6 13 13 11 14 14 16 17 17 15 26 26 19 27 27 20 28 28 21 29 29 11 18 18 19 30 30 20 31 31 15 21 21 16 32 32 17 33 33 18 34 34 2 35 36 35 36 36 105.7731 105.5319 122.6887 115.3619 117.4962 122.6857 115.3567 117.4948 108.4987 113.2306 107.436 113.2213 107.4296 106.6999 119.5062 120.2393 120.24 118.3495 121.9121 119.7023 118.3494 121.9125 119.7017 120.6797 118.937 120.3833 118.6812 118.681 122.6347 116.8897 121.7161 121.3942 119.7882 120.1496 120.062 119.7883 120.149 120.0624 122.0326 119.1914 118.776 127.3012 110.2888 122.41 120.118 119.2129 120.6686 120.1177 119.2135 120.6682 110.6267 127.639 121.7343 121.4694 118.7178 119.8122 121.4697 118.7177 119.812 116.5501 122.0108 121.4391 107.7795 109.0438 109.0416 108.9336 108.933 112.9787 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D96 D97 D98 D99 D100 D101 D102 D103 22 22 15 15 15 22 22 18 18 18 7 7 7 24 24 24 5 5 24 24 8 8 8 25 25 25 5 5 25 25 3 3 4 4 23 23 8 8 10 10 7 7 10 10 7 7 8 8 3 3 6 6 4 4 6 6 5 5 14 14 5 5 11 11 6 6 17 17 6 6 16 16 9 9 26 26 7 7 27 27 8 8 28 28 9 9 29 29 1 1 11 11 10 10 30 30 10 10 31 31 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 15 15 22 22 22 18 18 22 22 22 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 18 2 35 36 15 21 1 35 36 4 9 23 4 9 23 6 12 6 12 3 9 23 3 9 23 6 13 6 13 11 14 11 14 11 14 3 12 3 12 4 13 4 13 16 17 16 17 19 27 19 27 20 28 20 28 15 26 15 26 21 29 21 29 19 30 19 30 20 31 20 31 1 18 1 18 16 32 16 32 17 33 17 33 18 34 18 34 2 21 2 21 12 32 12 32 13 33 13 33 14 34 14 -179.9736 0.0318 -0.0508 -118.1608 118.0571 -0.0321 179.9754 0.0509 118.2318 -118.127 -34.4946 92.0934 -150.3527 169.824 -63.588 53.9659 19.8511 -162.344 175.0476 -7.1474 34.5042 -92.0891 150.3665 -169.8394 63.5672 -53.9771 -19.8697 162.3344 -175.0398 7.1643 -61.8853 118.1299 62.1617 -117.8232 -179.8684 0.1468 -1.0362 -178.891 177.5777 -0.2772 1.0457 178.8918 -177.5682 0.2779 0.3815 -178.9846 178.985 -0.381 -177.5642 2.2661 0.2117 -179.9579 177.5535 -2.2757 -0.2133 179.9574 -179.972 0.0294 0.0126 -179.986 179.9745 -0.0274 -0.0104 179.9877 -0.4288 179.8409 178.9107 -0.8195 0.4281 -179.8409 -178.9115 0.8196 -180.0008 -0.0069 -0.0022 179.9918 -0.2646 -179.9774 179.9049 0.1921 0.2659 179.9779 -179.9047 -0.1926 0.0017 179.9987 -179.9964 0.0005 0.0003 179.9932 -179.9946 -0.0016 0.3756 -179.9148 -179.8981 -0.1885 -0.3757 179.9154 179.8972 0.1883 179.996 -0.001 0.0043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:19,20,16,17,12,13,14,21,11,22,10,9,7,8,18,15,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36OONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s3s6;s4s6;s5;s6;s9;s7;s8;s9;s1s11;s10;s10;s2s15;s12s16;s13s17;s14s18;s1s2;s5;s3;s4;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373599 0.000000 5.438378 6.342692 0.000000 5.438354 6.342701 2.474974 0.000000 5.021777 5.659560 1.488726 1.488726 0.000000 5.573590 7.170970 2.453864 2.453862 2.879200 0.000000 5.508679 6.888040 1.415259 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4.808407 7.867580 8.629598 6.354450 9.352729 9.599265 8.931940 9.610031 4.816702 0.000000 2.120935 2.122251 7.464521 7.163741 6.795958 7.677898 7.701789 7.398940 5.348634 8.330132 4.345750 8.352802 7.791789 5.335586 3.044327 8.935365 8.672450 3.042020 8.940989 8.420735 4.348099 1.103565 7.449822 7.665491 7.148650 4.807602 8.626861 7.865410 6.353294 9.595265 9.348920 9.606409 8.928815 4.815914 1.840255 0.000000 0.5155009 0.1705263 0.1678004 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11348 LenP2D= 36822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.82D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -952.710470159005 -952.781167402117 -0.070697243113 -952.939471725666 -0.158304323549 -952.451373159704 0.488098565962 -952.952132581343 -0.500759421639 -953.006416380626 -0.054283799282 -953.007158252116 -0.000741871491 -953.007207083917 -0.000048831800 -953.007216969251 -0.000009885334 -953.006970037664 0.000246931587 -953.006978366190 -0.000008328526 -953.006975673483 0.000002692707 -953.006978791840 -0.000003118357 -953.006978902886 -0.000000111047 -953.006978904947 -0.000000002061 -953.006978905149 -0.000000000202 -953.006978905186 -0.000000000037 -953.006978905214 -0.000000000027 -953.006978905 18 9.491133184276e+02 -5.601894995501e+03 2.008914091315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37870846e+00 -8.88456780e-02 -3.91180990e-04 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 8 8 7 7 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 -0.007806030 0.013921881 0.000074922 0.017922399 0.000884256 0.000006549 -0.005026416 0.008419542 -0.014728250 -0.005046222 0.008262187 0.014807799 0.003799894 -0.019414139 -0.000112412 0.005221734 -0.007689862 -0.000045274 0.011269875 -0.015127836 -0.005933759 0.011280984 -0.015202960 0.005769886 -0.014387902 -0.009130478 -0.000047363 -0.007087844 0.008356574 0.000047059 -0.007581547 0.002489097 0.000015857 -0.005330029 0.005164934 0.003705747 -0.005329876 0.005203876 -0.003650481 0.008709672 -0.009837700 -0.000054963 0.012528317 -0.013155752 -0.000072464 -0.006723864 0.005699240 -0.012667230 -0.006724191 0.005557742 0.012731087 -0.017367183 0.005901522 0.000031127 0.002888875 -0.001164622 0.016197078 0.002889468 -0.000988752 -0.016206916 0.002703734 -0.007384991 -0.000041229 0.003805306 0.005757730 0.000033725 0.003076435 0.015151900 0.000083890 -0.000998035 -0.002498113 0.000248794 -0.000995413 -0.002491185 -0.000271143 -0.000578431 0.001247746 0.000012601 0.003859096 -0.004223153 0.005905603 0.003860301 -0.004155011 -0.005951208 -0.002294415 -0.003635327 -0.000019797 -0.004637725 0.004314714 0.000203414 -0.004638698 0.004318496 -0.000157550 -0.001645929 0.001761342 0.002679582 -0.001645240 0.001791707 -0.002660078 0.004144565 -0.001284225 -0.000007447 0.003942921 0.006595188 -0.000976152 0.003941412 0.006584432 0.001048999 0.019414139 0.007263825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.017446100312 -953.017513243092 -0.000067142780 -953.017511690991 0.000001552101 -953.017514595514 -0.000002904523 -953.017326687166 0.000187908348 -953.017329894910 -0.000003207744 -953.017326201799 0.000003693111 -953.017330483375 -0.000004281576 -953.017330632128 -0.000000148753 -953.017330632404 -0.000000000276 -953.017330632510 -0.000000000106 -953.017330632533 -0.000000000023 -953.017330633 12 9.483824423885e+02 -5.565618393764e+03 1.991293723553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817366 -18.815763 -14.016892 -14.016884 -10.022897 -9.991126 -9.977228 -9.976777 -9.943727 -9.943705 -9.923081 -9.922063 -9.918391 -9.918270 -9.903305 -9.901202 -9.894899 -9.894890 -9.890151 -9.890142 -9.883165 -9.883158 -1.034132 -0.951162 -0.894983 -0.827871 -0.796385 -0.776972 -0.723953 -0.717068 -0.696122 -0.685487 -0.663583 -0.635165 -0.630820 -0.605709 -0.573691 -0.564922 -0.559955 -0.555157 -0.512368 -0.486804 -0.480934 -0.478477 -0.467353 -0.467106 -0.466253 -0.449264 -0.424507 -0.416451 -0.409188 -0.406036 -0.393193 -0.392627 -0.381388 -0.366874 -0.364671 -0.358905 -0.353807 -0.342450 -0.340186 -0.325071 -0.322372 -0.321599 -0.317977 -0.307214 -0.294899 -0.287020 -0.282585 -0.270623 -0.246348 -0.226270 -0.210127 -0.192595 -0.175240 -0.149377 -0.054735 -0.043510 -0.030581 -0.029358 0.018581 0.020852 0.046111 0.052521 0.062591 0.065807 0.072270 0.091099 0.096431 0.106825 0.114531 0.116031 0.119929 0.130260 0.136652 0.141108 0.143908 0.152210 0.153157 0.155428 0.172888 0.173781 0.175641 0.179748 0.190774 0.198892 0.216325 0.216571 0.222673 0.230891 0.238817 0.240226 0.241317 0.247299 0.252490 0.260588 0.267557 0.273219 0.282239 0.282793 0.296196 0.301217 0.301762 0.305873 0.318915 0.321967 0.338145 0.338876 0.346538 0.350008 0.356348 0.362543 0.364731 0.372522 0.375910 0.378427 0.387196 0.388056 0.392261 0.395660 0.396750 0.402436 0.410930 0.412648 0.417801 0.418569 0.419598 0.422616 0.427800 0.431811 0.440687 0.445003 0.457453 0.463673 0.483977 0.490228 0.490791 0.500356 0.522237 0.531641 0.566076 0.566839 0.575440 0.583004 0.593604 0.602020 0.621022 0.627556 0.633253 0.637683 0.654149 0.658052 0.664763 0.680597 0.693660 0.710532 0.732396 0.740796 0.752367 0.760383 0.777454 0.780798 0.807638 0.819059 0.826539 0.828994 0.850898 0.857424 0.883439 0.906994 0.908866 0.919648 0.932689 0.957424 0.958082 0.971043 0.984774 1.002356 1.006846 1.010985 1.019830 1.036949 1.044664 1.071488 1.073298 1.123468 1.144954 1.145111 1.157928 1.177565 1.183222 1.198483 1.201404 1.213595 1.253156 1.268402 1.270637 1.307699 1.383666 1.440265 1.453886 1.464719 1.532693 1.600012 1.743026 1.751018 22.260098 22.313580 22.450091 22.506717 22.532620 22.556110 22.581316 22.600071 22.607928 22.639905 22.647105 22.672192 22.699850 22.714439 22.746396 22.774863 22.776928 22.815256 31.540824 31.553701 41.524685 41.537816 29.116408 29.116324 22.045674 22.045736 15.959683 15.959995 15.953999 15.953670 15.954013 15.955934 15.955039 15.954901 15.955104 15.953722 15.953849 15.951628 15.955613 15.956525 15.954482 15.955272 15.954169 15.954798 2.308268 2.815700 1.742099 1.948066 1.560791 1.536915 1.557279 1.667207 1.697114 1.705703 1.614707 1.725479 1.698108 1.777099 1.565941 1.648174 1.556540 1.530093 1.559344 1.409140 1.767993 1.380007 1.400219 1.394673 1.209028 1.522675 1.211303 1.481706 1.352949 1.502350 1.373300 1.570536 1.382523 1.645608 1.108589 1.475742 1.458342 1.318728 1.162174 1.342104 2.526451 1.981883 1.722782 1.266830 1.487199 1.389109 1.474953 1.205535 1.301418 1.445724 1.164211 1.928271 1.628793 1.467206 1.545517 1.543744 1.719054 1.407049 1.739357 1.961192 2.403204 1.287087 1.625995 2.023315 1.488881 1.820261 1.228188 1.584158 1.413822 1.402431 1.629925 1.381790 1.259863 1.206380 1.461156 1.663817 1.153171 1.472340 1.379444 1.665690 1.543143 1.633686 2.188998 1.474610 1.751944 0.938085 1.641660 0.992267 1.441685 1.035659 1.519576 1.436680 2.061640 1.514819 1.553397 1.341899 1.715155 1.552910 1.533930 1.609495 1.291349 1.878430 1.512560 1.849843 1.978314 1.961003 1.581330 1.496750 1.950474 1.594545 2.171847 1.533035 1.451755 1.967241 1.474342 1.648132 2.241301 1.862426 1.683913 2.403382 1.958380 2.221972 1.837701 2.245123 1.845668 1.968694 1.619104 1.656596 2.097785 2.218286 1.699836 2.129598 1.814629 1.782627 2.031585 1.961060 1.995899 1.978735 2.538112 2.012150 1.940075 2.138884 2.419111 2.908832 2.587741 2.112813 2.640780 2.636023 2.304357 3.438104 2.143761 2.251282 2.209443 3.020691 2.443052 2.530719 2.250383 2.572204 2.356405 2.081752 2.715587 2.554958 2.343238 2.803102 2.810405 2.511421 2.899127 2.397219 2.691803 2.838962 2.888073 2.779302 2.914572 2.967763 2.765439 2.939125 2.834384 3.001003 2.936987 2.969817 2.723372 2.574104 2.959336 2.889668 2.824414 2.751193 2.811017 2.890757 2.586137 2.834290 2.555468 2.786975 3.256303 2.892160 2.634389 3.003750 2.794461 2.914863 2.988552 2.897547 4.086066 3.842428 5.388597 5.467632 57.409522 57.408538 57.392502 57.406507 57.410810 57.405364 57.402496 57.403425 57.405517 57.409033 57.387371 57.401836 57.400987 57.401774 57.401412 57.386187 57.389972 57.380409 80.072010 80.070323 105.844610 105.838791 9.483824423885D+02 PT3072.900S 2018-02-24T18:21:26.000+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 O O N N 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 -0.245911 -0.244189 -0.382240 -0.382236 -0.436709 0.052493 0.329473 0.329488 0.613779 0.469414 -0.464626 -0.481261 -0.481273 -0.500823 0.171479 -0.499514 -0.499516 0.148472 -0.210914 -0.210908 -0.334256 -0.219305 0.246550 0.285394 0.285395 0.296774 0.230736 0.230740 0.242244 0.239855 0.239856 0.221644 0.221641 0.256284 0.240982 0.240986 0.00000 -9.99113 -9.97723 -9.97678 -9.94373 -9.94371 -9.92308 -9.92206 -9.91839 -9.91827 -9.90330 -9.90120 -9.89490 -9.89489 -9.89015 -9.89014 -9.88317 -9.88316 -1.03413 -0.95116 -0.89498 -0.82787 -0.79638 -0.77697 -0.72395 -0.71707 -0.69612 -0.68549 -0.66358 -0.63517 -0.63082 -0.60571 -0.57369 -0.56492 -0.55996 -0.55516 -0.51237 -0.48680 -0.48093 -0.47848 -0.46735 -0.46711 -0.46625 -0.44926 -0.42451 -0.41645 -0.40919 -0.40604 -0.39319 -0.39263 -0.38139 -0.36687 -0.36467 -0.35891 -0.35381 -0.34245 -0.34019 -0.32507 -0.32237 -0.32160 -0.31798 -0.30721 -0.29490 -0.28702 -0.28258 -0.27062 -0.24635 -0.22627 -0.21013 -0.19260 -0.17524 -0.14938 -0.05474 -0.04351 -0.03058 -0.02936 0.01858 0.02085 0.04611 0.05252 0.06259 0.06581 0.07227 0.09110 0.09643 0.10682 0.11453 0.11603 0.11993 0.13026 0.13665 0.14111 0.14391 0.15221 0.15316 0.15543 0.17289 0.17378 0.17564 0.17975 0.19077 0.19889 0.21632 0.21657 0.22267 0.23089 0.23882 0.24023 0.24132 0.24730 0.25249 0.26059 0.26756 0.27322 0.28224 0.28279 0.29620 0.30122 0.30176 0.30587 0.31892 0.32197 0.33814 0.33888 0.34654 0.35001 0.35635 0.36254 0.36473 0.37252 0.37591 0.37843 0.38720 0.38806 0.39226 0.39566 0.39675 0.40244 0.41093 0.41265 0.41780 0.41857 0.41960 0.42262 0.42780 0.43181 0.44069 0.44500 0.45745 0.46367 0.48398 0.49023 0.49079 0.50036 0.52224 0.53164 0.56608 0.56684 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85925 0.95442 0.90916 1.01450 1.05850 1.33249 0.23019 0.30029 0.47230 1.13241 0.85925 0.95413 0.90904 1.12409 0.94973 1.33160 0.36154 0.16647 0.47337 1.15908 0.83118 0.81152 0.76172 1.05226 1.11573 0.95283 0.25921 0.31378 0.14834 1.15908 0.83118 0.81157 0.76164 1.05225 1.11617 0.95233 0.25927 0.31387 0.14805 1.17438 0.81402 0.72882 0.69841 0.85090 0.95199 0.76321 0.06634 0.25802 0.10981 1.17419 0.81380 0.74033 0.46923 0.87934 0.88513 0.89072 0.08895 0.09043 -0.06252 1.17436 0.81389 0.76390 0.31654 0.81512 0.80392 0.95975 0.08362 0.05061 -0.12209 1.17436 0.81389 0.76390 0.31651 0.81512 0.80397 0.95972 0.08363 0.05072 -0.12209 1.17440 0.81396 0.75406 0.37072 0.90355 0.89485 0.78599 -0.20803 -0.35289 0.23134 1.17437 0.81381 0.75693 0.44447 0.83726 0.83301 0.93267 -0.10430 -0.07103 -0.09578 1.17429 0.81399 0.74426 0.57938 0.93089 0.91962 0.79310 0.15220 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0.51513 0.25329 0.51600 0.24928 0.51600 0.24928 0.51684 0.26552 0.51684 0.26553 0.51109 0.23713 0.51441 0.24676 0.51441 0.24679 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 O O N N 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 -0.263507 -0.261632 -0.405648 -0.405432 -0.415897 0.030408 0.340366 0.340255 0.632045 0.478618 -0.473824 -0.465845 -0.465705 -0.487834 0.194159 -0.497938 -0.497909 0.154051 -0.207462 -0.207464 -0.327091 -0.203153 0.249385 0.288135 0.288121 0.289310 0.217907 0.217885 0.231581 0.234715 0.234713 0.217643 0.217636 0.251778 0.238826 0.238803 0.00000 1.29911479e+00 -4.66374090e-01 -2.83732975e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3020 -1.1854 -0.0072 3.5084 -128.8275 -116.7148 -116.8352 -2.4655 -0.0194 0.0052 -8.0350 4.0777 3.9573 -2.4655 -0.0194 0.0052 34.3850 -8.3277 -0.1079 48.2055 67.2194 0.3767 -15.3407 -6.9822 -0.0246 0.3936 -6693.3156 -1391.3888 -1248.5228 -12.2476 0.1093 23.9659 -0.5695 -0.1701 -1.0866 -1090.3623 -1300.5776 -454.5497 1.3096 0.0828 -10.8503 0 -953.0173306 8.006E-9 1.099E-4 -5.9738291,3.0316669,2.9421622,-1.8330209,-0.0144226,0.0038566 C01 [X(C18H14N2O2)] 1.2991148 -0.4663741 -0.0028373 @ 0.000115343 -0.000370768 0.000003015 -0.000357491 -0.000062253 0.000005730 0.000033644 0.000082039 -0.000160213 0.000029501 0.000078005 0.000157486 -0.000143840 -0.000157994 0.000003700 0.000023637 0.000006206 0.000001129 -0.000055682 0.000009710 0.000091894 -0.000055777 0.000011817 -0.000095405 0.000208254 -0.000195287 -0.000000724 0.000156042 -0.000121156 0.000000132 0.000105835 0.000083073 0.000001109 0.000108125 -0.000119911 -0.000091410 0.000109773 -0.000119905 0.000090977 -0.000332525 -0.000006535 0.000000290 -0.000285759 0.000325706 -0.000000417 -0.000029795 0.000037159 0.000103516 -0.000028992 0.000038409 -0.000103961 0.000415658 -0.000139671 -0.000004759 -0.000109875 0.000122846 -0.000030235 -0.000111483 0.000122417 0.000031672 0.000075911 0.000231442 0.000001350 0.000073531 0.000137722 -0.000000056 -0.000001776 -0.000013675 -0.000001268 0.000016679 0.000015454 -0.000038032 0.000015805 0.000013766 0.000038594 -0.000031026 -0.000009957 -0.000000067 -0.000010461 0.000020763 0.000028690 -0.000009708 0.000021826 -0.000028411 0.000028689 -0.000018038 -0.000000131 -0.000014157 0.000015696 -0.000043804 -0.000014491 0.000015011 0.000043935 0.000021201 -0.000020863 0.000025974 0.000021431 -0.000020058 -0.000026164 -0.000009981 -0.000043615 -0.000000474 0.000021877 0.000015571 -0.000012511 0.000021881 0.000015048 0.000008849 276.2047999999998 AuxInfo=1/0/N:19,20,16,17,12,13,14,21,11,22,10,9,7,8,18,15,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36OONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s3s6;s4s6;s5;s6;s9;s7;s8;s9;s1s11;s10;s10;s2s15;s12s16;s13s17;s14s18;s1s2;s5;s3;s4;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000256212 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:19,20,16,17,12,13,14,21,11,22,10,9,7,8,18,15,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36OONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s3s6;s4s6;s5;s6;s9;s7;s8;s9;s1s11;s10;s10;s2s15;s12s16;s13s17;s14s18;s1s2;s5;s3;s4;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12177.inp" -scrdir="/scratch/" chk=000256212-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256212 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000426 0.000112 0.014607 0.005747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.073079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.9248808891 248 584 248 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 276.2047999999998 AuxInfo=1/0/N:19,20,16,17,12,13,14,21,11,22,10,9,7,8,18,15,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36OONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s3s6;s4s6;s5;s6;s9;s7;s8;s9;s1s11;s10;s10;s2s15;s12s16;s13s17;s14s18;s1s2;s5;s3;s4;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404533 0.000000 5.537094 6.458002 0.000000 5.538899 6.457370 2.393829 0.000000 5.094791 5.741700 1.474785 1.474852 0.000000 5.719682 7.325190 2.440146 2.440114 2.914527 0.000000 5.653939 7.038295 1.402304 2.814000 2.524935 1.439172 0.000000 5.655576 7.037505 2.814017 1.402277 2.524935 1.439164 2.486487 0.000000 3.764591 4.200134 2.519139 2.519061 1.541844 3.779202 3.404365 3.404178 0.000000 6.379973 8.271517 3.763142 3.763113 4.350559 1.441718 2.497926 2.497929 5.093779 0.000000 2.518021 3.650958 3.149339 3.151457 2.582913 3.682189 3.508614 3.510414 1.429835 4.732686 0.000000 6.240001 7.735930 2.457238 4.222089 3.802737 2.462396 1.408383 3.772000 4.506083 2.863174 4.433429 0.000000 6.242926 7.734498 4.222109 2.457220 3.802739 2.462382 3.771998 1.408384 4.505802 2.863171 4.436243 4.924390 0.000000 4.179059 3.758051 3.584115 3.581832 2.548735 5.157625 4.682406 4.680475 1.416229 6.499731 2.469518 5.709803 5.706665 0.000000 1.417189 2.327382 4.436288 4.437285 3.833787 5.015531 4.823231 4.823997 2.405306 5.946448 1.392749 5.594845 5.596143 2.776118 0.000000 6.901809 8.865907 4.256463 4.913523 5.192754 2.474235 2.855061 3.796066 5.881599 1.434581 5.450098 2.463696 4.297083 7.266861 6.583175 0.000000 6.903174 8.865279 4.913550 4.256435 5.192756 2.474228 3.796060 2.855066 5.881494 1.434577 5.451277 4.297082 2.463696 7.265605 6.583749 2.517087 0.000000 2.323444 1.416187 5.117718 5.116963 4.339758 6.122469 5.797374 5.796506 2.798598 7.188173 2.459911 6.603782 6.602268 2.397460 1.414224 7.846133 7.845491 0.000000 6.834053 8.619730 3.748522 5.080090 4.965546 2.829278 2.450869 4.268248 5.631435 2.455880 5.316919 1.424649 5.119896 6.924101 6.423513 1.399470 3.784170 7.582980 0.000000 6.836728 8.618456 5.080109 3.748491 4.965543 2.829262 4.268240 2.450866 5.631210 2.455876 5.319264 5.119893 1.424642 6.921521 6.424649 3.784172 1.399474 7.581671 4.911006 0.000000 3.646362 2.522909 4.811100 4.808973 3.878623 6.221527 5.778987 5.777002 2.484019 7.463303 2.894529 6.690263 6.686864 1.423434 2.453961 8.180868 8.179455 1.395121 7.837674 7.834784 0.000000 1.486614 1.489719 6.692291 6.692714 6.140485 7.131937 6.980923 6.981143 4.666570 7.854197 3.680749 7.557665 7.558057 4.653138 2.315995 8.366380 8.366574 2.314024 8.226948 8.227318 3.683107 0.000000 5.899505 6.169007 2.094394 2.094368 1.109473 3.840733 3.355852 3.355832 2.142743 5.279565 3.458937 4.544515 4.544492 2.552029 4.547658 6.098141 6.098131 4.755023 5.788611 5.788585 3.975356 6.786643 0.000000 5.757962 6.463501 1.020248 3.317771 2.122471 3.353213 2.080491 3.831562 2.836446 4.571916 3.529526 2.637100 5.239933 3.621934 4.644073 4.829657 5.814243 5.162608 4.051370 6.071278 4.771560 6.793080 2.420501 0.000000 5.760717 6.462134 3.317750 1.020253 2.122477 3.353175 3.831537 2.080455 2.836120 4.571885 3.532575 5.239907 2.637075 3.617809 4.645469 5.814214 4.829629 5.161048 6.071255 4.051338 4.767602 6.793529 2.420455 4.163466 0.000000 2.827561 4.498788 3.060531 3.064916 2.819076 2.913973 2.963377 2.967904 2.209460 3.774043 1.092855 3.821637 3.828576 3.468492 2.172522 4.479276 4.482313 3.452804 4.490977 4.496874 3.987306 4.218405 3.869808 3.606758 3.613020 0.000000 6.536293 7.816265 2.711618 4.867961 4.149792 3.460333 2.176612 4.659888 4.757316 3.959719 4.802844 1.096642 5.901249 5.782540 5.850549 3.450534 5.393702 6.711598 2.190321 6.190977 6.716927 7.737096 4.731074 2.457234 5.870656 4.378775 0.000000 6.540158 7.814292 4.867972 2.711603 4.149788 3.460317 4.659882 2.176606 4.756939 3.959716 4.806438 5.901245 1.096642 5.778235 5.852263 5.393703 3.450537 6.709523 6.190979 2.190320 6.712224 7.737620 4.731036 5.870673 2.457211 4.387165 6.827666 0.000000 5.275219 4.677647 3.780771 3.777364 2.725592 5.592582 5.051312 5.048584 2.173657 7.002932 3.457476 6.100770 6.096300 1.097056 3.873103 7.785053 7.783266 3.393161 7.393012 7.389330 2.175581 5.690991 2.257476 3.733756 3.727619 4.370804 6.102501 6.096296 0.000000 7.615158 9.700588 5.351851 5.892048 6.261244 3.466178 3.950514 4.681448 6.910828 2.189071 6.381102 3.457564 4.944712 8.306439 7.441998 1.095459 2.754456 8.753845 2.173129 4.145356 9.172435 9.082948 7.174436 5.910571 6.745302 5.360403 4.354943 6.024157 8.854984 0.000000 7.616409 9.700013 5.892083 5.351825 6.261250 3.466179 4.681450 3.950521 6.910743 2.189077 6.382121 4.944721 3.457563 8.305336 7.442515 2.754467 1.095461 8.753268 4.145364 2.173131 9.171168 9.083131 7.174432 6.745339 5.910545 5.362967 6.024164 4.354945 8.853404 2.537467 0.000000 7.506625 9.298264 4.627807 6.145140 5.928088 3.925313 3.434507 5.364232 6.532425 3.450064 6.180375 2.175258 6.193403 7.770472 7.191058 2.164541 4.676891 8.332395 1.096112 5.893773 8.624540 8.853984 6.706462 4.755816 7.144785 5.380546 2.500707 7.271634 8.238147 2.503192 4.857287 0.000000 7.510010 9.296621 6.145161 4.627781 5.928086 3.925299 5.364226 3.434505 6.532157 3.450060 6.183180 6.193401 2.175253 7.767276 7.192468 4.676893 2.164543 8.330738 5.893773 1.096114 8.620888 8.854461 6.706434 7.144810 4.755789 5.387390 7.271633 2.500707 8.233555 4.857279 2.503188 6.828559 0.000000 4.497718 2.836202 5.705293 5.702429 4.755058 7.252656 6.764598 6.761951 3.479663 8.524458 3.987155 7.657441 7.652808 2.206572 3.449134 9.239533 9.237577 2.174966 8.851025 8.847029 1.092657 4.226437 4.655579 5.574097 5.568785 5.079894 7.605466 7.598989 2.530982 10.242494 10.240720 9.614271 9.609157 0.000000 2.120951 2.122247 7.165253 7.466688 6.797372 7.680866 7.401420 7.704498 5.349811 8.333629 4.346699 7.794398 8.355809 5.336716 3.045083 8.676003 8.939115 3.042768 8.423882 8.944509 4.349028 1.103549 7.450671 7.149848 7.667294 4.808406 7.867580 8.629598 6.354449 9.352729 9.599265 8.931939 9.610031 4.816701 0.000000 2.120935 2.122251 7.464522 7.163741 6.795958 7.677898 7.701789 7.398940 5.348634 8.330133 4.345750 8.352801 7.791789 5.335586 3.044328 8.935366 8.672450 3.042020 8.940988 8.420735 4.348099 1.103565 7.449822 7.665491 7.148650 4.807602 8.626861 7.865410 6.353294 9.595266 9.348921 9.606409 8.928816 4.815913 1.840255 0.000000 C18H14N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:19,20,16,17,12,13,14,21,11,22,10,9,7,8,18,15,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36OONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;;s3s6;s4s6;s5;s6;s9;s7;s8;s9;s1s11;s10;s10;s2s15;s12s16;s13s17;s14s18;s1s2;s5;s3;s4;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5155009 0.1705263 0.1678004 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= 12880 NPrTT= 66934 LenC2= 11348 LenP2D= 36822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.82D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -952.736604582000 -952.797455480746 -0.060850898746 -952.943407208504 -0.145951727759 -952.409837010240 0.533570198264 -952.956947808440 -0.547110798199 -953.016460609857 -0.059512801417 -953.017426178092 -0.000965568235 -953.017487851576 -0.000061673484 -953.017505405960 -0.000017554384 -953.017347176312 0.000158229648 -953.017351526533 -0.000004350220 -953.017348695315 0.000002831218 -953.017352239293 -0.000003543978 -953.017352370279 -0.000000130986 -953.017352374262 -0.000000003983 -953.017352374508 -0.000000000246 -953.017352374511 -0.000000000003 -953.017352374536 -0.000000000025 -953.017352375 18 9.483823279665e+02 -5.565618217151e+03 1.991293655921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 6.59D+02 1.66D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.61D+02 2.97D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.11D+00 1.00D-01. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 8.85D-04 2.80D-03. 89 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.23D-07 5.04D-05. 17 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.12D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.67D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 541 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.061 39.821 197.063 -0.268 0.122 203.122 481.514 130.467 444.426 -0.858 0.140 433.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4861.300S 2018-02-24T18:41:52.000+01:00 -18.81737 -18.81576 -14.01689 -14.01689 -10.02290 -9.99113 -9.97723 -9.97678 -9.94373 -9.94371 -9.92308 -9.92207 -9.91839 -9.91827 -9.90331 -9.90121 -9.89490 -9.89489 -9.89015 -9.89014 -9.88317 -9.88316 -1.03413 -0.95116 -0.89498 -0.82787 -0.79639 -0.77697 -0.72395 -0.71707 -0.69612 -0.68549 -0.66358 -0.63517 -0.63082 -0.60571 -0.57369 -0.56492 -0.55996 -0.55516 -0.51237 -0.48680 -0.48093 -0.47848 -0.46735 -0.46711 -0.46625 -0.44927 -0.42451 -0.41645 -0.40919 -0.40604 -0.39319 -0.39263 -0.38139 -0.36687 -0.36467 -0.35891 -0.35381 -0.34245 -0.34019 -0.32507 -0.32237 -0.32160 -0.31798 -0.30721 -0.29490 -0.28702 -0.28258 -0.27062 -0.24635 -0.22627 -0.21013 -0.19260 -0.17524 -0.14938 -0.05474 -0.04351 -0.03058 -0.02936 0.01858 0.02085 0.04611 0.05252 0.06259 0.06581 0.07227 0.09110 0.09643 0.10682 0.11453 0.11603 0.11993 0.13026 0.13665 0.14111 0.14391 0.15221 0.15316 0.15543 0.17289 0.17378 0.17564 0.17975 0.19077 0.19889 0.21632 0.21656 0.22267 0.23089 0.23882 0.24022 0.24132 0.24729 0.25249 0.26059 0.26755 0.27322 0.28224 0.28278 0.29617 0.30121 0.30176 0.30587 0.31891 0.32196 0.33815 0.33887 0.34654 0.35000 0.35635 0.36255 0.36474 0.37252 0.37591 0.37843 0.38719 0.38805 0.39227 0.39566 0.39674 0.40243 0.41093 0.41264 0.41779 0.41857 0.41959 0.42261 0.42780 0.43181 0.44068 0.44499 0.45745 0.46368 0.48398 0.49023 0.49079 0.50036 0.52223 0.53165 0.56607 0.56684 0.57543 0.58298 0.59361 0.60202 0.62103 0.62756 0.63325 0.63768 0.65415 0.65805 0.66476 0.68059 0.69366 0.71053 0.73239 0.74079 0.75236 0.76038 0.77745 0.78081 0.80764 0.81905 0.82654 0.82899 0.85090 0.85741 0.88343 0.90699 0.90886 0.91965 0.93269 0.95742 0.95808 0.97104 0.98477 1.00235 1.00684 1.01097 1.01983 1.03695 1.04467 1.07149 1.07329 1.12347 1.14494 1.14511 1.15792 1.17757 1.18322 1.19848 1.20140 1.21359 1.25317 1.26839 1.27064 1.30771 1.38366 1.44026 1.45389 1.46471 1.53269 1.60000 1.74303 1.75102 22.26010 22.31358 22.45009 22.50672 22.53262 22.55611 22.58131 22.60007 22.60793 22.63990 22.64710 22.67219 22.69985 22.71444 22.74639 22.77486 22.77693 22.81525 31.54082 31.55370 41.52468 41.53782 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 O O N N 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 -0.263507 -0.261631 -0.405618 -0.405415 -0.415932 0.030387 0.340350 0.340198 0.632067 0.478650 -0.473832 -0.465828 -0.465666 -0.487869 0.194139 -0.497946 -0.497904 0.154053 -0.207452 -0.207467 -0.327093 -0.203167 0.249379 0.288135 0.288121 0.289359 0.217903 0.217881 0.231584 0.234715 0.234711 0.217639 0.217640 0.251783 0.238830 0.238804 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 O O N N C C C C C C C C C C C C C C C C C C -0.263507 -0.261631 -0.117483 -0.117294 -0.166553 0.030387 0.340350 0.340198 0.632067 0.478650 -0.184473 -0.247925 -0.247784 -0.256285 0.194139 -0.263231 -0.263193 0.154053 0.010187 0.010173 -0.075311 0.274468 0.00000 1.28838515e+00 4.95193311e-01 -3.39776009e-03 2.70060779e+02 3.98209727e+01 1.97062827e+02 -2.67676805e-01 1.22135412e-01 2.03121856e+02 -39.4731 -2.3263 -0.0003 0.0004 0.0005 4.1114 5.6729 17.1945 31.7504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.4130 17.1438 31.7252 38.6648 119.3805 136.8662 173.9150 203.7124 230.1876 232.5211 261.0201 295.8121 345.4012 407.0801 408.2167 419.4271 426.6098 464.3343 468.3052 474.1623 477.9554 489.2532 508.3108 552.2598 576.0928 604.4255 621.3704 632.1544 633.0003 640.4779 679.0039 726.0336 749.3127 754.1475 756.8127 770.4065 785.2508 807.6024 820.8588 821.4849 830.9530 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