Gaussian 09 GINC-KIMIK2031 CBGUSER 000210381 EM64L-G09RevD.01 10-Nov-2017 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 310.2840999999998 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,15,8,12,10,14,13,9,11,7,4,5,6,3,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1,18.1/rA:38SSOOO1O1NCC3CC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;;s3s8;s3s9;s7;s9;s1s12;s11;s9;s13;s13;s15s17;s16;s18s20;s8;s8;s10;s10;s12;s12;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1778.inp" -scrdir="/scratch/" chk=000210381.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 000210381 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 32 32 16 16 16 16 14 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 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 (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 1 1 2 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 2 14 4 5 6 10 11 38 8 12 28 10 22 23 11 13 16 24 25 15 14 26 27 17 18 29 30 19 31 20 32 19 33 21 34 35 21 36 37 2.0583 1.8217 1.6737 1.4239 1.4234 1.4629 1.3753 0.9721 1.495 1.4976 1.0301 1.5308 1.1159 1.1135 1.4436 1.4184 1.426 1.1049 1.1029 1.3777 1.5269 1.1142 1.1179 1.4331 1.4302 1.114 1.1089 1.4234 1.083 1.3742 1.0916 1.3715 1.0871 1.3742 1.0883 1.0904 1.4237 1.0879 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 10 2 8 8 12 7 7 7 10 10 22 11 11 13 3 3 3 8 8 24 3 3 9 7 7 7 14 14 26 9 9 17 1 1 1 12 12 29 11 11 19 9 9 20 13 13 19 13 13 21 15 15 17 16 16 21 18 18 20 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 4 5 6 5 6 6 11 38 12 28 28 10 22 23 22 23 23 13 16 16 8 24 25 24 25 25 9 15 15 14 26 27 26 27 27 17 18 18 12 29 30 29 30 30 19 31 31 20 32 32 19 33 33 21 34 34 17 35 35 21 36 36 20 37 37 103.3933 97.6041 109.6182 109.738 106.0477 106.8133 123.7104 118.2149 117.4461 111.6287 108.8776 109.506 109.1282 113.4492 108.4361 109.2036 109.4777 107.075 117.68 122.4556 119.8644 102.8271 109.1326 108.3166 113.1732 112.2954 110.6745 112.2359 125.567 122.1971 107.0027 108.8476 113.0926 110.3995 111.065 106.4405 119.6423 118.6357 121.7219 110.412 106.298 110.671 110.7863 112.3895 106.0291 118.701 122.598 118.701 120.2581 118.2565 121.4854 120.4727 118.54 120.9872 120.4639 118.6277 120.9085 121.3068 118.0166 120.6766 120.1264 120.9058 118.9678 120.6514 120.6754 118.6731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 2 2 2 1 5 6 11 11 11 10 10 12 12 12 28 28 28 8 8 8 28 28 28 7 7 7 22 22 22 23 23 23 13 13 16 16 11 11 16 16 11 11 13 13 3 3 9 9 7 7 7 26 26 26 27 27 27 9 9 18 18 9 9 17 17 11 11 31 31 9 9 32 32 13 13 33 33 13 13 34 34 16 16 36 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 14 14 14 4 4 4 10 10 10 11 11 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 4 5 6 12 29 30 38 38 38 8 24 25 9 15 10 22 23 10 22 23 14 26 27 14 26 27 3 24 25 3 24 25 3 24 25 3 15 3 15 17 18 17 18 20 32 20 32 19 31 19 31 1 29 30 1 29 30 1 29 30 19 33 19 33 21 34 21 34 17 35 17 35 21 36 21 36 15 35 15 35 20 37 20 37 18 37 18 37 61.3389 171.439 -49.6346 74.3956 -165.3846 -50.6892 131.5987 18.5904 -115.0561 -177.2203 -56.8111 63.7521 179.69 -0.4242 -176.9994 -54.9987 63.8151 -55.9888 66.0118 -175.1743 -168.7088 -49.3993 68.6773 70.6471 -170.0434 -51.9667 88.9979 -28.5899 -154.7887 -35.5303 -153.1181 80.6831 -152.4658 89.9464 -36.2525 179.9866 0.0964 0.0195 -179.8707 -0.0398 179.9683 179.9282 -0.0637 -179.9751 0.0827 0.0585 -179.8837 -179.9678 0.1204 -0.0927 179.9956 172.4604 54.9738 -63.4379 54.1572 -63.3294 178.2589 -63.6708 178.8426 60.4309 -0.0165 179.9959 179.9751 -0.0124 0.0289 -179.9866 -179.9628 0.0217 0.0325 -179.9627 179.9478 -0.0474 -0.0171 -179.9896 179.9233 -0.0493 0.0216 -179.9833 -179.9912 0.0039 0.0123 179.9924 -179.9719 0.0083 -0.0185 -179.9991 179.9546 -0.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 228 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11131 LenP2D= 33951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.10D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00193 0.00388 0.00411 0.00474 0.00594 0.00702 0.00797 0.01464 0.01668 0.01715 0.01744 0.01890 0.01935 0.01961 0.01979 0.02036 0.02069 0.02086 0.02102 0.02121 0.02168 0.02186 0.02257 0.02322 0.03996 0.04478 0.04624 0.04933 0.05540 0.05576 0.05769 0.05853 0.06294 0.08527 0.09205 0.09462 0.10907 0.11202 0.11709 0.12276 0.12663 0.12904 0.13726 0.14040 0.14390 0.15606 0.15949 0.16000 0.16001 0.16001 0.16011 0.16034 0.16049 0.17106 0.19833 0.21162 0.21886 0.22003 0.22061 0.22213 0.22576 0.22726 0.23471 0.23938 0.24559 0.24648 0.24906 0.25722 0.26521 0.29026 0.29704 0.30605 0.31824 0.32112 0.32185 0.32274 0.32540 0.32746 0.33097 0.33206 0.33777 0.34401 0.34735 0.34803 0.34873 0.35018 0.35075 0.35194 0.35808 0.36541 0.37502 0.38382 0.38935 0.39204 0.39979 0.41239 0.41881 0.43011 0.43758 0.46585 0.48315 0.49622 0.49791 0.50942 0.53150 0.54105 1.02883 RFO step: Lambda=-1.16082610D-08. 1 2 3 0.00164542 0.00000164 0.00000000 0.00000074 0.00000002 0.00000002 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 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 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 4.68106 3.53305 3.51417 3.05743 3.07016 2.78658 2.65692 1.89730 2.77980 2.77324 1.94383 2.88600 2.10878 2.09359 2.72723 2.73505 2.70537 2.09407 2.09419 2.64593 2.91060 2.09264 2.10774 2.71301 2.71031 2.08868 2.09853 2.70224 2.06639 2.64206 2.06647 2.63484 2.07047 2.64006 2.07207 2.07000 2.70253 2.06996 2.07032 1.65202 1.69189 2.02788 1.86653 1.87137 1.89984 2.06638 2.06283 1.86724 2.04499 1.95708 1.99246 1.92625 1.96639 1.90187 1.89884 1.89626 1.87236 2.06475 2.13311 2.08532 1.84934 1.91447 1.91790 1.92939 1.93546 1.91627 2.00469 2.16394 2.11455 1.89608 1.89078 1.99018 1.91526 1.90536 1.86532 2.08788 2.06963 2.12568 1.95742 1.87136 1.86490 1.95046 1.93227 1.88334 2.08798 2.11706 2.07814 2.10282 2.07429 2.10607 2.09859 2.07970 2.10490 2.11126 2.07068 2.10125 2.11260 2.07261 2.09797 2.10005 2.09450 2.08863 2.09728 2.09751 2.08839 2.05334 -2.25600 0.09559 1.75187 -2.38400 -0.36845 2.75475 0.65668 -1.59816 -3.10174 -1.01880 1.08945 3.12665 -0.01601 3.10175 -1.05503 1.02087 -0.82769 1.29871 -2.90857 -2.90131 -0.82164 1.25274 1.04356 3.12324 -1.08557 1.10820 -0.96490 -3.09451 -1.05764 -3.13074 1.02283 -3.09070 1.11938 -1.01023 -3.13661 0.00601 0.00420 -3.13636 -0.00429 3.13763 3.13806 -0.00321 -3.13733 0.00797 0.00347 -3.13441 3.13922 -0.00157 -0.00350 3.13889 3.03354 0.93150 -1.16844 0.96928 -1.13276 3.05049 -1.06966 3.11149 1.01155 0.00014 -3.14075 3.14140 0.00051 0.00068 -3.14105 -3.14058 0.00087 -0.00085 -3.14121 3.13996 -0.00039 -0.00115 3.14036 3.13666 -0.00501 0.00251 -3.14034 -3.13979 0.00054 0.00165 -3.14074 -3.13980 0.00099 -0.00143 3.14095 3.14024 -0.00056 0.00002 0.00000 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00021 -0.00009 -0.00002 -0.00015 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00081 -0.00074 -0.00074 0.00166 0.00181 0.00187 -0.00063 -0.00078 -0.00067 -0.00018 -0.00014 -0.00017 0.00029 0.00026 -0.00020 -0.00020 -0.00022 0.00012 0.00012 0.00010 0.00054 0.00058 0.00059 0.00021 0.00025 0.00026 0.00013 0.00011 0.00010 0.00011 0.00009 0.00009 0.00012 0.00011 0.00010 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00006 0.00001 0.00003 0.00011 -0.00017 -0.00007 0.00013 -0.00016 -0.00006 0.00011 -0.00018 -0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 4.68155 3.53292 3.51413 3.05749 3.07026 2.78659 2.65690 1.89730 2.77976 2.77322 1.94382 2.88600 2.10878 2.09359 2.72723 2.73506 2.70537 2.09408 2.09419 2.64595 2.91069 2.09264 2.10772 2.71300 2.71030 2.08865 2.09859 2.70222 2.06640 2.64207 2.06647 2.63485 2.07047 2.64007 2.07207 2.07000 2.70253 2.06996 2.07032 1.65202 1.69208 2.02796 1.86645 1.87132 1.89973 2.06638 2.06282 1.86724 2.04509 1.95717 1.99252 1.92627 1.96640 1.90185 1.89882 1.89627 1.87235 2.06475 2.13312 2.08532 1.84935 1.91447 1.91788 1.92943 1.93546 1.91626 2.00471 2.16392 2.11455 1.89603 1.89076 1.99022 1.91532 1.90534 1.86533 2.08788 2.06963 2.12568 1.95746 1.87157 1.86481 1.95044 1.93212 1.88335 2.08799 2.11705 2.07814 2.10282 2.07429 2.10606 2.09859 2.07970 2.10489 2.11126 2.07068 2.10124 2.11260 2.07262 2.09796 2.10005 2.09449 2.08864 2.09728 2.09751 2.08840 2.05253 -2.25674 0.09485 1.75353 -2.38219 -0.36657 2.75412 0.65590 -1.59883 -3.10193 -1.01894 1.08928 3.12694 -0.01575 3.10155 -1.05523 1.02065 -0.82758 1.29883 -2.90847 -2.90077 -0.82106 1.25333 1.04378 3.12349 -1.08531 1.10833 -0.96479 -3.09441 -1.05752 -3.13065 1.02292 -3.09058 1.11948 -1.01013 -3.13665 0.00600 0.00417 -3.13636 -0.00428 3.13764 3.13806 -0.00321 -3.13734 0.00795 0.00348 -3.13442 3.13926 -0.00151 -0.00349 3.13892 3.03365 0.93132 -1.16852 0.96941 -1.13292 3.05043 -1.06955 3.11131 1.01147 0.00013 -3.14074 3.14139 0.00052 0.00068 -3.14106 -3.14058 0.00086 -0.00086 -3.14121 3.13994 -0.00041 -0.00116 3.14035 3.13667 -0.00501 0.00251 -3.14034 -3.13981 0.00052 0.00165 -3.14075 -3.13980 0.00099 -0.00143 3.14096 3.14025 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.007971 0.001646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.919313e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 2 14 4 5 6 10 11 38 8 12 28 10 22 23 11 13 16 24 25 15 14 26 27 17 18 29 30 19 31 20 32 19 33 21 34 35 21 36 37 2.4771 1.8696 1.8596 1.6179 1.6247 1.4746 1.406 1.004 1.471 1.4675 1.0286 1.5272 1.1159 1.1079 1.4432 1.4473 1.4316 1.1081 1.1082 1.4002 1.5402 1.1074 1.1154 1.4357 1.4342 1.1053 1.1105 1.43 1.0935 1.3981 1.0935 1.3943 1.0956 1.3971 1.0965 1.0954 1.4301 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 4 4 5 10 2 8 8 12 7 7 7 10 10 22 11 11 13 3 3 3 8 8 24 3 3 9 7 7 7 14 14 26 9 9 17 1 1 1 12 12 29 11 11 19 9 9 20 13 13 19 13 13 21 15 15 17 16 16 21 18 18 20 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 4 5 6 5 6 6 11 38 12 28 28 10 22 23 22 23 23 13 16 16 8 24 25 24 25 25 9 15 15 14 26 27 26 27 27 17 18 18 12 29 30 29 30 30 19 31 31 20 32 32 19 33 33 21 34 34 17 35 35 21 36 36 20 37 37 94.6536 96.9379 116.1891 106.9442 107.2219 108.8529 118.3949 118.1913 106.9852 117.1692 112.1322 114.1593 110.366 112.6657 108.9691 108.7954 108.6474 107.2785 118.3015 122.2182 119.4803 105.9596 109.691 109.8879 110.5462 110.8938 109.7944 114.8602 123.9847 121.155 108.6374 108.3338 114.0291 109.7363 109.1692 106.8752 119.6266 118.5811 121.7923 112.1517 107.2211 106.8511 111.753 110.711 107.9075 119.6326 121.2988 119.0686 120.4826 118.8479 120.6691 120.2402 119.1578 120.602 120.9662 118.6411 120.3927 121.0432 118.7517 120.205 120.3243 120.006 119.6697 120.1652 120.1786 119.6562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 2 2 2 1 5 6 11 11 11 10 10 12 12 12 28 28 28 8 8 8 28 28 28 7 7 7 22 22 22 23 23 23 13 13 16 16 11 11 16 16 11 11 13 13 3 3 9 9 7 7 7 26 26 26 27 27 27 9 9 18 18 9 9 17 17 11 11 31 31 9 9 32 32 13 13 33 33 13 13 34 34 16 16 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 2 2 2 14 14 14 4 4 4 10 10 10 11 11 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 4 5 6 12 29 30 38 38 38 8 24 25 9 15 10 22 23 10 22 23 14 26 27 14 26 27 3 24 25 3 24 25 3 24 25 3 15 3 15 17 18 17 18 20 32 20 32 19 31 19 31 1 29 30 1 29 30 1 29 30 19 33 19 33 21 34 21 34 17 35 17 35 21 36 21 36 15 35 15 35 20 37 20 37 18 37 18 117.6479 -129.259 5.477 100.3749 -136.5931 -21.1104 157.8354 37.6249 -91.568 -177.7169 -58.3731 62.4209 179.1438 -0.9174 177.7169 -60.4489 58.4915 -47.4233 74.4108 -166.6488 -166.2329 -47.0764 71.7768 59.7918 178.9484 -62.1985 63.4953 -55.2848 -177.3026 -60.5981 -179.3782 58.604 -177.0842 64.1357 -57.8821 -179.7148 0.3446 0.2405 -179.7001 -0.2458 179.7727 179.7976 -0.1839 -179.7558 0.4565 0.199 -179.5887 179.8643 -0.0901 -0.2007 179.8449 173.8089 53.3708 -66.9467 55.5357 -64.9023 174.7801 -61.2869 178.2751 57.9575 0.0079 -179.9517 179.9888 0.0292 0.0389 -179.9691 -179.9422 0.0498 -0.0488 -179.9778 179.9066 -0.0224 -0.0661 179.9292 179.7176 -0.2871 0.144 -179.928 -179.897 0.031 0.0944 -179.9511 -179.8975 0.0569 -0.0821 179.9632 179.9226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 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6.204689 3.439918 4.670575 2.165843 5.894131 2.189976 1.095568 8.176326 9.398578 7.947834 7.979301 10.139844 9.031425 7.262708 9.792532 8.707571 7.284087 4.349057 4.832896 2.502541 6.824360 2.514413 0.000000 4.165913 2.357337 9.449391 1.004009 2.808333 3.246210 7.314790 8.635276 10.462928 9.691110 10.468881 6.275088 11.644547 5.162811 11.595593 9.518180 12.679978 11.902091 12.651847 9.858595 11.086818 8.730119 9.036371 9.807991 10.680353 6.851648 6.002074 7.139367 5.755714 4.678867 11.789515 8.678133 13.594736 12.873740 13.550524 9.324071 11.496201 0.000000 0.4314042 0.0859948 0.0749993 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11064 LenP2D= 33521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.30D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1693.20504649090 -1692.90647892884 0.298567562057 -1693.58787555022 -0.681396621380 -1693.84540571444 -0.257530164219 -1693.84159643892 0.003809275520 -1693.85984639108 -0.018249952160 -1693.87386261593 -0.014016224853 -1693.87411203599 -0.000249420054 -1693.87416304354 -0.000051007558 -1693.87417011904 -0.000007075494 -1693.87437715680 -0.000207037766 -1693.87437721677 -0.000000059969 -1693.87437739338 -0.000000176608 -1693.87437776561 -0.000000372231 -1693.87437781314 -0.000000047527 -1693.87437781809 -0.000000004949 -1693.87437781853 -0.000000000445 -1693.87437781857 -0.000000000040 -1693.87437781860 -0.000000000026 -1693.87437782 19 1.689791058177e+03 -7.711041027002e+03 2.465671979587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.55246589e-01 -9.47557808e-01 1.10747784e-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 16 16 8 8 8 8 7 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 1 1 0.037072910 -0.074497095 -0.041243681 -0.021707359 -0.106555719 0.044117757 0.009371081 0.001854775 -0.000369102 -0.033565638 -0.027515120 0.049316945 0.200182740 0.087271362 0.011979308 -0.164095980 0.117638487 -0.073875330 0.004402007 0.010823048 -0.010333806 0.006495010 -0.014949910 -0.004302586 0.005621591 -0.004295619 -0.005178839 0.001910097 0.012378126 -0.002138834 -0.000165202 0.017244630 0.010124779 -0.013147105 -0.002249954 -0.003314456 -0.013116489 -0.002239167 0.004929069 -0.020064974 -0.008775302 0.004365941 -0.006529335 -0.008257119 -0.001571262 0.012236427 -0.009580700 -0.011169596 -0.007440863 0.010110017 0.009371025 -0.006571309 -0.012580142 -0.004024889 0.002490608 -0.013008270 -0.008709163 -0.005309003 0.010703131 0.008668022 0.003634376 0.014967962 0.006828361 -0.001875858 -0.002052928 0.000158509 0.000376641 -0.000169743 0.004507232 0.004607442 -0.002161254 -0.002886983 -0.000350072 -0.002530188 -0.003644472 -0.002097580 -0.002666345 0.004947066 0.000913232 -0.004367866 -0.000263637 -0.001743335 -0.000097107 0.002655531 0.002105347 0.006405317 -0.001665233 0.002867562 0.002738053 -0.002302305 0.004145331 -0.003872050 -0.004370614 0.000949108 0.000777536 -0.000152601 -0.005497163 -0.001417650 0.001787887 -0.005070291 -0.000794948 0.001951631 -0.002512542 -0.002794548 -0.000399250 0.003105381 0.004058703 0.000813881 -0.002705002 0.002394246 0.002630037 0.011078213 0.008063351 0.012763659 0.200182740 0.033160823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1693.98908441413 -1693.98911112764 -0.000026713507 -1693.98907078521 0.000040342426 -1693.98910976177 -0.000038976558 -1693.98910563650 0.000004125265 -1693.98911258010 -0.000006943601 -1693.98911268625 -0.000000106146 -1693.98911270658 -0.000000020332 -1693.98911270668 -0.000000000097 -1693.98911270713 -0.000000000447 -1693.98911270716 -0.000000000035 -1693.98911270719 -0.000000000026 -1693.98911271 12 1.687499976336e+03 -7.583198385798e+03 2.403787503561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.313398 -88.123377 -18.812472 -18.807350 -18.803186 -18.801301 -14.012518 -9.974401 -9.972883 -9.950169 -9.947016 -9.946912 -9.922207 -9.921937 -9.914504 -9.913237 -9.910319 -9.909489 -9.909124 -9.908093 -9.906383 -7.904007 -7.722008 -5.924066 -5.923164 -5.920069 -5.746749 -5.741382 -5.730085 -1.008060 -0.983014 -0.926794 -0.910965 -0.852845 -0.798052 -0.752067 -0.746599 -0.717357 -0.689940 -0.678575 -0.655415 -0.647161 -0.617104 -0.586728 -0.566171 -0.560471 -0.553982 -0.533463 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74118 1.22714 0.98019 1.00677 1.10469 0.89522 1.79386 1.79232 1.80467 0.21183 0.21365 0.21085 0.63701 0.59093 0.76510 0.46102 0.61815 0.84541 0.74119 1.22716 0.97945 1.00517 1.18995 0.57484 1.79449 1.79741 1.79544 0.20919 0.20961 0.21054 0.66806 0.69374 0.66195 0.30198 0.47061 0.50358 1.13230 0.85939 0.93985 0.91104 1.06049 1.18968 1.18539 0.27673 0.38473 0.35759 1.13270 0.85914 0.97023 0.96306 1.18113 1.07842 1.06521 0.47786 0.42156 0.40252 1.13291 0.85885 0.98765 1.01347 1.15619 0.95554 1.13202 0.45487 0.34782 0.45700 1.13290 0.85887 0.98557 1.01395 0.87880 1.20813 1.15881 0.30251 0.48535 0.47434 1.15928 0.83113 0.82963 0.73659 0.91906 1.19418 0.94641 0.09017 0.43497 0.14538 1.17430 0.81421 0.73158 0.63727 0.86116 0.94340 0.83713 0.07694 0.20747 0.09690 1.17430 0.81379 0.74979 0.48690 0.89917 0.88228 0.84010 -0.11579 0.03056 0.09492 1.17440 0.81411 0.74592 0.62800 0.87570 0.85502 0.85687 0.08209 0.12377 0.13418 1.17444 0.81384 0.77381 0.31498 0.76205 0.92123 0.85022 0.01779 0.04246 0.07705 1.17434 0.81430 0.73463 0.59542 0.78985 0.93529 0.90299 0.03203 0.20031 0.08409 1.17437 0.81383 0.75699 0.44184 0.88779 0.88300 0.83229 -0.26766 -0.00514 0.04988 1.17435 0.81413 0.71704 0.83123 0.77315 0.94783 0.92001 0.10837 0.30403 0.17283 1.17429 0.81415 0.74457 0.53627 0.89848 0.88438 0.86178 0.06851 0.16480 0.23588 1.17437 0.81401 0.75297 0.54545 0.92109 0.86483 0.82776 0.19708 0.09993 0.17315 1.17435 0.81405 0.75014 0.55077 0.91122 0.87161 0.83883 0.18954 0.13352 0.21707 1.17438 0.81402 0.75301 0.54936 0.91339 0.87487 0.82379 0.20535 0.13126 0.18062 1.17440 0.81411 0.75234 0.53900 0.88825 0.89119 0.82658 0.06348 0.15111 0.13955 1.17441 0.81415 0.75452 0.53082 0.89181 0.88892 0.82379 0.04626 0.16724 0.14275 1.17442 0.81415 0.75530 0.52781 0.89022 0.88325 0.83045 0.02931 0.12685 0.20529 0.50882 0.27398 0.51179 0.27251 0.51099 0.26452 0.51265 0.27489 0.51322 0.26910 0.50979 0.26894 0.49588 0.20688 0.50262 0.19689 0.49544 0.19101 0.51697 0.23594 0.51386 0.22595 0.51543 0.24577 0.51578 0.24550 0.51605 0.25868 0.51571 0.25254 0.51590 0.25531 0.47333 0.14728 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 S S O O O O N 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 H H 0.100010 0.965626 -0.297189 -0.551836 -0.496316 -0.499221 -0.286813 -0.380363 0.143965 -0.290072 0.252141 -0.263267 0.432807 -0.762954 -0.383111 -0.370643 -0.451110 -0.420057 -0.240009 -0.234655 -0.237037 0.217203 0.215702 0.224497 0.212467 0.217681 0.221277 0.297237 0.300491 0.313545 0.247087 0.260191 0.238798 0.238720 0.225273 0.231748 0.228788 0.379398 0.00000 -1.18946240e+00 -1.03622968e+00 -8.57662755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0233 -2.6338 -2.1800 4.5640 -149.9375 -138.1338 -129.9127 -2.7699 -2.6557 13.3296 -10.6095 1.1942 9.4153 -2.7699 -2.6557 13.3296 -418.2154 -111.8943 -86.7771 -123.2065 -61.1518 47.7317 -57.8617 -14.4047 -15.8686 16.1479 -14765.9109 -1867.7988 -1653.8698 -537.8557 -225.0302 -790.8151 -531.1604 -284.2446 -497.7326 -2807.7192 -2462.2576 -491.7735 198.2567 -51.5614 -106.6628 0 -1693.9891127 6.756E-9 9.698E-6 -7.8878985,0.8878574,7.0000412,-2.0593631,-1.9744842,9.9102465 C01[X(C14H17N1O4S2)] -1.1894624 -1.0362297 -0.8576628 @ -0.000005778 -0.000016600 -0.000010617 0.000052090 -0.000012508 0.000033858 -0.000018206 -0.000003493 0.000006188 -0.000016619 0.000009935 -0.000035223 0.000007769 -0.000007160 -0.000000359 -0.000029932 0.000002578 0.000005898 -0.000001207 -0.000006414 0.000002481 -0.000000209 0.000002183 -0.000004548 -0.000000730 0.000004941 0.000001889 -0.000001610 0.000002393 0.000001174 0.000018329 0.000012009 -0.000000193 -0.000004162 0.000000910 -0.000013991 -0.000001993 0.000005142 0.000002189 0.000019495 -0.000023447 -0.000003256 -0.000010228 0.000001243 0.000003366 0.000003457 -0.000001263 -0.000002303 -0.000002486 0.000009874 0.000008424 0.000001654 0.000001726 0.000000984 0.000003113 0.000002361 -0.000002509 0.000000502 0.000006289 0.000005131 0.000006583 0.000006837 0.000003344 0.000000175 -0.000002268 0.000001167 -0.000002403 -0.000003352 -0.000001026 -0.000005991 -0.000000220 -0.000000397 -0.000004099 -0.000000879 0.000001730 -0.000003005 -0.000004376 -0.000004786 -0.000002211 -0.000010651 -0.000000373 -0.000001923 -0.000000775 -0.000000426 -0.000006995 0.000000033 -0.000005282 -0.000003281 0.000004885 0.000002086 -0.000003357 0.000001170 0.000000314 0.000001786 0.000001972 0.000000906 -0.000001379 0.000007312 0.000002930 0.000002159 0.000007170 0.000003367 -0.000004485 0.000006405 0.000003203 0.000005355 0.000002641 0.000001147 0.000005067 0.000005729 0.000002314 0.000004754 -0.000012334 -0.000008803 310.2840999999998 AuxInfo=1/0/N:21,20,19,18,17,16,15,8,12,10,14,13,9,11,7,3,1;4,5,6,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1;2.1,3.1,4.3/rA:38S1S3OOO1O1NCC3CC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s3s8;s3s9;s7;s9;s1s12;s11;s9;s13;s13;s15s17;s16;s18s20;s8;s8;s10;s10;s12;s12;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000210381 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H17NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2840999999998 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,15,8,12,10,14,13,9,11,7,3,1;4,5,6,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1;2.1,3.1,4.3/rA:38S1S3OOO1O1NCC3CC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s3s8;s3s9;s7;s9;s1s12;s11;s9;s13;s13;s15s17;s16;s18s20;s8;s8;s10;s10;s12;s12;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3627.inp" -scrdir="/scratch/" chk=000210381-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 000210381 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 32 32 16 16 16 16 14 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 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 (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| 0.000138 0.000042 0.099944 0.027938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.652249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1797.9217881824 260 596 260 86 86 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 38 38 38 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 0 310.2840999999998 AuxInfo=1/0/N:21,20,19,18,17,16,15,8,12,10,14,13,9,11,7,3,1;4,5,6,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1;2.1,3.1,4.3/rA:38S1S3OOO1O1NCC3CC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s3s8;s3s9;s7;s9;s1s12;s11;s9;s13;s13;s15s17;s16;s18s20;s8;s8;s10;s10;s12;s12;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.477110 0.000000 6.881996 7.389004 0.000000 3.272173 1.859617 8.768908 0.000000 3.505894 1.617923 8.298130 2.803113 0.000000 3.334873 1.624658 6.319754 2.837298 2.785175 0.000000 4.133605 5.168471 2.853553 6.514631 6.170187 4.560203 0.000000 5.317020 6.396302 2.396913 7.864707 7.194483 5.817758 1.471004 0.000000 8.653896 8.668248 2.401178 9.906985 9.595259 7.295375 4.973703 4.782695 0.000000 6.567586 7.547976 1.474592 8.919453 8.459484 6.743459 2.461676 1.527204 3.761329 0.000000 8.118324 8.531053 1.405982 9.809527 9.498482 7.330778 4.146028 3.724905 1.443185 2.471858 0.000000 2.835366 4.053249 4.219977 5.471911 4.952600 3.843052 1.467535 2.507781 6.260144 3.825295 5.551383 0.000000 9.993932 9.966261 3.728736 11.110125 10.927561 8.535052 6.338018 6.123969 1.447327 4.952151 2.481561 7.657179 0.000000 1.869611 3.222264 5.117203 4.267866 4.492097 3.121906 2.443489 3.804918 6.870878 4.874641 6.299670 1.540221 8.189434 0.000000 9.001909 9.666237 2.477509 10.879274 10.691938 8.534268 4.966045 4.381317 2.476711 2.888655 1.400169 6.425159 2.854788 7.167090 0.000000 8.125638 7.780765 2.798280 9.059405 8.600698 6.335595 4.853194 4.886678 1.431622 4.272214 2.517019 5.916139 2.486701 6.464599 3.794073 0.000000 10.724745 10.963863 4.245166 12.075308 11.991511 9.601761 6.897450 6.534623 2.492037 5.158118 2.841365 8.310179 1.435661 8.873480 2.458699 3.796023 0.000000 10.722889 10.385593 4.878480 11.468350 11.290031 8.860411 7.336173 7.252470 2.477482 6.216359 3.786946 8.550855 1.434233 8.983216 4.288794 2.838036 2.507541 0.000000 10.280449 10.825228 3.764592 11.966099 11.880319 9.594825 6.317923 5.803547 2.853849 4.318201 2.446462 7.776963 2.453866 8.424141 1.429962 4.285250 1.394300 3.774405 0.000000 9.015347 8.334091 4.196360 9.517909 9.083790 6.794618 6.094439 6.231898 2.456621 5.670272 3.788725 7.035943 2.853655 7.448853 4.933281 1.398118 4.289181 2.450500 5.123420 0.000000 10.293003 9.659231 5.066021 10.747284 10.462795 8.093153 7.238742 7.301851 2.846406 6.514348 4.289140 8.289559 2.463888 8.665630 5.134368 2.453369 3.783183 1.397060 4.917739 1.430120 0.000000 5.626433 6.418292 2.628615 8.045239 6.995191 5.835618 2.162003 1.115917 4.858297 2.162359 3.975969 2.837173 6.239522 4.283783 4.787207 4.771135 6.780212 7.269524 6.169333 6.050274 7.195440 0.000000 5.366280 6.801632 3.363697 8.218630 7.557713 6.455075 2.109678 1.107878 5.764055 2.154467 4.587745 2.762010 7.047406 4.061543 5.005674 5.968543 7.312563 8.241431 6.432267 7.325834 8.363780 1.790829 0.000000 6.609580 7.781782 2.122160 8.978338 8.848183 7.001112 2.691476 2.179039 4.092617 1.108135 2.753048 4.081073 5.131323 4.869101 2.829084 4.766428 5.152745 6.446643 4.189664 6.136970 6.867654 3.092498 2.526417 0.000000 7.456971 8.481462 2.124695 9.919050 9.287257 7.720976 3.428142 2.183490 4.122590 1.108199 2.784788 4.672421 5.173896 5.849186 2.875325 4.780653 5.204293 6.487444 4.242101 6.155503 6.898778 2.501142 2.490258 1.813230 0.000000 2.983622 4.669958 4.801289 6.019204 5.423701 4.756050 2.098168 2.670550 7.017801 4.086804 6.147110 1.107377 8.403774 2.179565 6.865189 6.801297 8.936184 9.390668 8.262832 7.985741 9.214435 3.035408 2.460683 4.296480 4.772635 0.000000 3.029031 3.662660 4.487754 5.324427 4.276408 3.461472 2.175031 2.939792 6.396347 4.311400 5.850212 1.115370 7.831160 2.178191 6.869548 5.843983 8.621298 8.611343 8.204013 6.862321 8.200897 2.836520 3.324782 4.791274 5.071786 1.785336 0.000000 4.491250 5.087970 2.449929 6.396517 6.161887 4.177594 1.028631 2.088553 4.236287 2.612279 3.634249 2.108882 5.599182 2.701935 4.630575 3.991648 6.291322 6.496287 5.887396 5.174571 6.325973 2.584259 2.978372 2.854012 3.664568 2.993676 2.552457 0.000000 2.437347 4.092308 5.253281 4.797249 5.457892 3.978383 2.671123 4.001131 7.003792 4.867291 6.323570 2.203575 8.239922 1.105279 7.018611 6.790512 8.780201 9.112851 8.240025 7.825212 8.935688 4.717054 4.130794 4.612859 5.857967 2.575383 3.112890 2.978463 0.000000 2.435643 2.837862 5.022897 3.858568 4.251288 2.269466 2.766000 4.204781 6.450998 5.100137 6.101553 2.194371 7.730682 1.110494 7.091010 5.894548 8.537323 8.382976 8.255424 6.737456 7.955956 4.595237 4.703987 5.132417 6.138239 3.105417 2.512763 2.595586 1.791548 0.000000 8.868400 9.801672 2.763850 11.015402 10.832575 8.811491 4.830387 4.093644 3.475168 2.574212 2.178755 6.272065 3.947940 7.076399 1.093489 4.691858 3.436251 5.382074 2.181725 5.917078 6.206936 4.624944 4.495724 2.330109 2.372955 6.545595 6.820756 4.716112 6.841067 7.167141 0.000000 7.175119 6.830733 2.437804 8.209445 7.596962 5.450590 4.021215 4.131471 2.180833 3.826652 2.741335 4.959950 3.472075 5.577478 4.135385 1.093529 4.669403 3.931540 4.919049 2.170309 3.449956 3.927668 5.236495 4.439492 4.435619 5.863074 4.799008 3.178409 6.015401 5.037822 4.854708 0.000000 11.758500 11.949807 5.340584 13.008932 12.990786 10.551094 7.975063 7.624339 3.480639 6.230856 3.937009 9.386927 2.189593 9.904692 3.454617 4.672882 1.095645 2.737680 2.167922 4.926248 4.129109 7.868799 8.383997 6.178851 6.233368 10.019351 9.700561 7.352522 9.782814 9.536233 4.341085 5.623658 0.000000 11.756071 11.422485 5.853576 12.448506 12.347737 9.882411 8.355222 8.245152 3.467243 7.127872 4.661356 9.599186 2.183326 10.001862 4.921729 3.934524 2.728393 1.096494 4.115855 3.448691 2.168892 8.292158 9.202222 7.288388 7.334578 10.424823 9.691063 7.526868 10.080454 9.397643 5.994184 5.028019 2.499717 0.000000 11.025836 11.723611 4.650629 12.829363 12.809067 10.542563 7.063004 6.478042 3.949115 4.954970 3.429153 8.529885 3.450124 9.175912 2.179814 5.380592 2.163500 4.667095 1.095397 6.195342 5.897472 6.909933 6.971236 4.694636 4.748697 8.924206 9.030232 6.727580 8.901777 9.082358 2.488147 5.995575 2.503153 4.825899 0.000000 8.869047 7.904432 4.842011 9.081661 8.535403 6.354327 6.359867 6.619546 3.450044 6.286848 4.678201 7.105825 3.948984 7.451928 5.910637 2.164794 5.384545 3.437463 6.194255 1.095377 2.189965 6.338759 7.726447 6.816075 6.826810 8.102976 6.790821 5.428179 7.948015 6.659243 6.846571 2.503709 6.003807 4.347644 7.273330 0.000000 11.046779 10.217547 6.132685 11.237154 10.965484 8.623456 8.202065 8.323489 3.941918 7.590125 5.384706 9.179976 3.457188 9.487037 6.204689 3.439918 4.670575 2.165843 5.894132 2.189976 1.095569 8.176326 9.398578 7.947834 7.979301 10.139844 9.031425 7.262708 9.792532 8.707570 7.284088 4.349057 4.832897 2.502541 6.824360 2.514413 0.000000 4.165913 2.357338 9.449392 1.004010 2.808333 3.246210 7.314791 8.635276 10.462928 9.691110 10.468881 6.275089 11.644547 5.162812 11.595594 9.518180 12.679979 11.902091 12.651848 9.858596 11.086818 8.730120 9.036372 9.807991 10.680354 6.851649 6.002075 7.139368 5.755714 4.678869 11.789515 8.678133 13.594736 12.873741 13.550524 9.324072 11.496201 0.000000 C14H17NO4S2 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 0 310.2840999999998 AuxInfo=1/0/N:21,20,19,18,17,16,15,8,12,10,14,13,9,11,7,3,1;4,5,6,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1;2.1,3.1,4.3/rA:38S1S3OOO1O1NCC3CC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s3s8;s3s9;s7;s9;s1s12;s11;s9;s13;s13;s15s17;s16;s18s20;s8;s8;s10;s10;s12;s12;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4314042 0.0859948 0.0749993 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= 14196 NPrTT= 70615 LenC2= 11064 LenP2D= 33521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.30D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1693.26328449816 -1692.88009071492 0.383193783243 -1692.38311183568 0.496978879241 -1692.68603377574 -0.302921940065 -1692.24306076504 0.442973010704 -1693.95689925840 -1.713838493359 -1692.92796520766 1.028934050741 -1693.09029840982 -0.162333202163 -1693.95162399514 -0.861325585322 -1693.55416694795 0.397457047191 -1693.97240856743 -0.418241619476 -1693.98789626653 -0.015487699105 -1693.98830724989 -0.000410983362 -1693.98863494998 -0.000327700088 -1693.98879021668 -0.000155266694 -1693.98883124808 -0.000041031400 -1693.98884993930 -0.000018691220 -1693.98885474543 -0.000004806132 -1693.98885726190 -0.000002516473 -1693.98885766131 -0.000000399409 -1693.98903820856 -0.000180547254 -1693.98903781374 0.000000394825 -1693.98902885267 0.000008961066 -1693.98903808556 -0.000009232884 -1693.98903857693 -0.000000491373 -1693.98903859112 -0.000000014191 -1693.98903859222 -0.000000001102 -1693.98903859276 -0.000000000533 -1693.98903859274 0.000000000017 -1693.98903859274 0.000000000002 -1693.98903859277 -0.000000000033 -1693.98903859 31 1.687500467634e+03 -7.583199338224e+03 2.403788043815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540487. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.39D+05 3.59D+02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.39D+04 1.99D+01. 114 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 7.63D+01 1.25D+00. 114 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 7.02D-02 3.27D-02. 87 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.55D-05 4.52D-04. 14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.69D-09 5.51D-06. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.53D-13 5.20D-08. 1 vectors produced by pass 7 Test12= 1.50D-14 1.00D-09 XBig12= 1.88D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 561 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 409.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 784.707 -30.478 301.167 -12.064 11.536 141.625 3479.827 -525.100 916.505 43.782 49.351 326.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3209.400S 2017-11-10T23:46:19.000+01:00 -88.31339 -88.12337 -18.81247 -18.80734 -18.80317 -18.80130 -14.01251 -9.97439 -9.97288 -9.95017 -9.94702 -9.94692 -9.92220 -9.92193 -9.91450 -9.91323 -9.91031 -9.90948 -9.90912 -9.90809 -9.90638 -7.90400 -7.72200 -5.92406 -5.92316 -5.92006 -5.74674 -5.74138 -5.73008 -1.00806 -0.98301 -0.92679 -0.91096 -0.85285 -0.79804 -0.75206 -0.74659 -0.71736 -0.68994 -0.67858 -0.65541 -0.64716 -0.61710 -0.58673 -0.56617 -0.56047 -0.55398 -0.53346 -0.49057 -0.48112 -0.47198 -0.46638 -0.45592 -0.45442 -0.45058 -0.43200 -0.42730 -0.42004 -0.40531 -0.40216 -0.38706 -0.38593 -0.38242 -0.37111 -0.36339 -0.35966 -0.35800 -0.35567 -0.33952 -0.33758 -0.32773 -0.31642 -0.30942 -0.30230 -0.29269 -0.28967 -0.28656 -0.28497 -0.27500 -0.26926 -0.25952 -0.23824 -0.22906 -0.22728 -0.19927 -0.18857 -0.18393 -0.10578 -0.07063 -0.04670 -0.04566 -0.01896 -0.00689 0.01622 0.03386 0.04478 0.04500 0.06469 0.07654 0.08479 0.09347 0.10174 0.10710 0.12000 0.12338 0.12755 0.13220 0.13282 0.13855 0.14342 0.14819 0.15185 0.16140 0.16492 0.17378 0.17674 0.18546 0.19071 0.19972 0.20607 0.21461 0.22734 0.23090 0.24512 0.24964 0.25588 0.26350 0.26788 0.28065 0.28833 0.29122 0.29721 0.30058 0.31534 0.32359 0.32708 0.32988 0.34312 0.34839 0.34982 0.35121 0.35950 0.36548 0.37074 0.37889 0.38337 0.39063 0.39548 0.39743 0.40287 0.40869 0.41383 0.41803 0.42017 0.43412 0.44222 0.44421 0.45483 0.45953 0.46396 0.47193 0.49299 0.49728 0.50059 0.52142 0.53848 0.54460 0.56183 0.56797 0.57801 0.58509 0.59206 0.60392 0.61318 0.62305 0.62459 0.63172 0.65035 0.66327 0.68229 0.70150 0.71320 0.71727 0.73015 0.74024 0.75118 0.75768 0.76775 0.77336 0.78339 0.78857 0.81487 0.82809 0.84219 0.85650 0.87794 0.89302 0.89562 0.91496 0.94043 0.95402 0.95896 0.96515 0.98645 0.99368 0.99775 1.01632 1.03536 1.04498 1.06477 1.07991 1.09670 1.11375 1.12772 1.13145 1.13832 1.16414 1.18834 1.19888 1.22467 1.24713 1.25911 1.29237 1.30282 1.34306 1.35541 1.43413 1.47407 1.50865 1.52985 1.79578 4.98098 5.02135 5.02600 5.10496 5.11911 5.17011 7.08658 7.32873 22.25376 22.46929 22.47482 22.51868 22.55730 22.57080 22.58763 22.60396 22.61782 22.65340 22.68710 22.71742 22.75810 22.78709 31.46982 41.33095 41.36042 41.42217 41.55197 191.27749 191.55597 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 S S O O O O N 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 H H 0.099942 0.965806 -0.297214 -0.551878 -0.496331 -0.499293 -0.286892 -0.380263 0.143987 -0.289988 0.252168 -0.263239 0.432793 -0.762943 -0.383213 -0.370454 -0.451059 -0.420081 -0.240079 -0.234712 -0.237021 0.217178 0.215684 0.224472 0.212444 0.217683 0.221274 0.297237 0.300495 0.313521 0.247067 0.260148 0.238797 0.238720 0.225295 0.231774 0.228770 0.379403 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 S S O O O O N C C C C C C C C C C C C C C 0.099942 0.965806 -0.297214 -0.172475 -0.496331 -0.499293 0.010346 0.052598 0.143987 0.146928 0.252168 0.175719 0.432793 -0.148928 -0.136146 -0.110306 -0.212262 -0.181361 -0.014784 -0.002938 -0.008250 0.00000 1.35985412e+00 -1.16826788e+00 -1.02385332e-01 7.84706817e+02 -3.04780202e+01 3.01167029e+02 -1.20644698e+01 1.15361366e+01 1.41625482e+02 -9.3213 -2.5565 -0.0016 -0.0003 0.0015 2.3107 9.6804 11.1530 18.6597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0849 11.0309 18.6106 28.8758 34.8333 74.5959 89.3581 94.9881 104.0073 130.2330 143.3113 151.8331 166.2601 177.5889 181.3054 207.1197 236.8460 259.1274 264.1187 278.5943 280.6190 307.5911 313.2256 363.6843 402.8418 419.9717 441.4306 468.7264 473.2403 521.0146 521.6356 526.0833 572.2650 617.9562 640.4213 660.5825 696.6394 715.0022 742.2804 747.8112 781.9774 782.9768 806.8825 816.9290 826.9975 864.0233 884.7379 894.0424 910.9159 930.6590 962.8069 976.3286 983.5720 996.4836 1015.7125 1024.8589 1052.8422 1060.1200 1061.9637 1086.2036 1089.7396 1094.6308 1147.4287 1153.0618 1172.5279 1182.1771 1185.9261 1208.1284 1228.8053 1235.1600 1239.1041 1267.7502 1278.5123 1288.4137 1331.7709 1359.9228 1375.7660 1387.3258 1405.0685 1422.6601 1424.9186 1439.8732 1449.8757 1455.5791 1464.5645 1468.2250 1483.6857 1516.6537 1578.7001 1596.2138 1635.0767 2902.1952 2910.3580 2958.9446 2970.8122 3016.3352 3018.2851 3040.3752 3059.1957 3123.8884 3130.3340 3138.7001 3150.7222 3156.4666 3169.6571 3174.0917 3450.7696 3459.8281 7.2335 9.5370 6.9423 6.1065 6.6402 5.4719 3.3792 3.8160 2.7491 4.1021 5.4128 5.5324 3.0999 1.9164 3.5342 4.7980 3.3426 3.1231 4.1658 4.6711 7.2560 6.0236 4.2913 4.2282 13.4575 3.1131 4.4475 3.6738 3.8796 6.5563 4.1910 15.6810 3.2719 5.1338 3.2308 1.3292 4.2182 4.6243 1.3306 1.2205 1.6446 5.0711 1.9478 3.2471 14.9512 1.4851 2.1261 1.6636 2.8754 9.5401 1.3338 1.3809 1.8761 1.3330 2.1328 2.3787 2.7267 2.0123 1.6377 2.2600 2.1608 1.9777 1.4477 1.9312 1.0805 1.8510 1.2639 1.1681 1.9733 1.6745 1.3909 1.7540 1.2260 1.1204 1.2728 1.3227 1.8353 1.6711 3.2035 1.2171 3.5112 2.4034 1.8729 1.3375 1.1038 1.2105 1.0793 3.8011 6.9934 5.5629 6.9696 1.0693 1.0693 1.0642 1.0559 1.0892 1.0902 1.1083 1.0974 1.0863 1.0861 1.0901 1.0937 1.0956 1.0963 1.0978 1.0660 1.0750 0.0004 0.0007 0.0014 0.0030 0.0047 0.0179 0.0159 0.0203 0.0175 0.0410 0.0655 0.0751 0.0505 0.0356 0.0684 0.1213 0.1105 0.1236 0.1712 0.2136 0.3367 0.3358 0.2481 0.3295 1.2867 0.3235 0.5106 0.4756 0.5119 1.0486 0.6719 2.5570 0.6313 1.1551 0.7807 0.3418 1.2061 1.3929 0.4319 0.4021 0.5925 1.8317 0.7472 1.2768 6.0247 0.6532 0.9805 0.7834 1.4057 4.8684 0.7285 0.7756 1.0694 0.7799 1.2964 1.4721 1.7808 1.3325 1.0882 1.5710 1.5119 1.3962 1.1230 1.5128 0.8752 1.5241 1.0473 1.0046 1.7556 1.5051 1.2582 1.6609 1.1807 1.0958 1.3301 1.4413 2.0466 1.8949 3.7263 1.4513 4.2004 2.9358 2.3197 1.6696 1.3950 1.5375 1.3998 5.1515 10.2693 8.3509 10.9783 5.3066 5.3363 5.4898 5.4905 5.8390 5.8518 6.0361 6.0512 6.2456 6.2703 6.3270 6.3967 6.4316 6.4893 6.5163 7.4789 7.5814 0.2231 0.1529 0.4421 0.5532 0.3860 2.2439 1.8578 12.0837 10.1033 1.3497 5.6561 13.2621 3.3335 99.0763 16.6404 85.3623 21.9731 25.2187 2.3039 6.1514 33.5770 3.4943 5.6499 1.4148 45.0149 7.0886 4.2960 4.0857 5.1054 16.0614 33.1669 336.4516 8.5173 7.1206 0.5663 119.3770 5.5984 5.8427 2.5773 6.2573 90.4146 2.4477 66.2354 11.2805 72.4760 0.3464 3.6616 3.7735 9.8016 85.4404 0.0131 4.7212 6.9262 0.0062 4.9149 13.8090 13.3048 44.1323 27.7789 19.4424 2.8479 10.6783 0.1340 5.4136 1.0183 14.0278 11.8968 10.0081 20.6932 8.2835 34.7069 9.7846 19.3500 4.5515 8.6891 6.7733 34.2081 11.0423 14.6252 30.4874 34.5457 43.6661 12.5872 12.0645 3.9505 2.6387 6.0039 2.7449 66.2639 39.6941 11.5922 36.8142 73.3589 6.4725 36.8127 44.5588 30.7262 49.1940 4.3330 2.3642 1.5250 12.4952 36.9661 47.1224 31.6429 10.3571 139.1184 33.5708 16 16 8 8 8 8 7 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 1 1 0.02 0.04 -0.15 0.10 -0.01 0.07 -0.04 -0.01 0.03 0.12 0.17 0.12 0.11 -0.12 0.11 0.12 -0.04 0.14 -0.01 -0.05 -0.06 -0.04 -0.02 0.00 -0.07 0.01 -0.02 -0.02 -0.02 0.07 -0.03 -0.01 0.06 -0.02 -0.05 -0.10 -0.06 0.01 0.00 0.02 0.00 -0.11 0.01 -0.02 0.15 -0.11 0.02 -0.12 -0.01 0.00 0.10 -0.10 0.02 -0.08 0.02 -0.01 0.18 -0.15 0.03 -0.20 -0.14 0.03 -0.17 -0.09 0.02 -0.01 -0.03 -0.02 0.02 0.04 -0.06 0.09 -0.04 0.02 0.13 -0.04 -0.05 -0.14 -0.03 -0.07 -0.09 0.00 -0.06 -0.06 0.03 0.01 -0.11 0.06 -0.01 -0.08 0.04 -0.02 0.21 -0.12 0.02 -0.14 -0.01 0.00 0.12 -0.09 0.02 -0.06 0.05 -0.02 0.25 -0.18 0.04 -0.27 -0.17 0.04 -0.23 0.14 0.15 0.21 -0.02 0.00 0.14 0.16 0.06 -0.05 -0.03 -0.06 -0.02 0.05 -0.01 0.00 0.31 0.25 -0.01 0.18 -0.04 -0.26 -0.01 -0.13 -0.02 0.01 -0.12 -0.04 -0.09 0.00 0.02 0.01 -0.07 -0.05 -0.05 -0.01 -0.02 0.00 -0.10 0.03 -0.11 0.06 0.02 -0.03 -0.13 0.04 -0.02 0.03 -0.05 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