Gaussian 09 GINC-KIMIK2035 CBGUSER 000289292 EM64L-G09RevD.01 13-Apr-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 238.20159999999987 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,8,10,7,5,6,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,15.1,16.1/rA:30SO1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4;s4s7;s5;s6s7s9;s8s9;s1;s12;s12;s13;s14;s15s16;s7;s8;s9;s10;s11;s11;s5;s6;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30512.inp" -scrdir="/scratch/" chk=000289292.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 000289292 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 2 3 6 12 5 7 8 9 24 10 25 8 10 18 11 19 10 11 20 21 22 23 13 14 15 26 16 27 17 28 17 29 30 1.4491 1.4479 1.7316 1.7249 1.4409 1.5195 1.5366 1.5272 1.0288 1.4641 1.0301 1.5302 1.561 1.0871 1.5366 1.0798 1.5855 1.5649 1.0896 1.1181 1.0988 1.0982 1.3984 1.3994 1.3984 1.0951 1.3974 1.0968 1.3991 1.0891 1.3997 1.0894 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 5 5 4 4 9 1 1 10 4 4 8 8 10 4 4 7 7 11 5 5 5 10 10 11 6 6 6 7 7 9 8 8 8 9 9 22 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 12 6 12 12 7 8 9 24 24 10 25 25 10 18 10 18 18 11 19 11 19 19 10 11 20 11 20 20 7 9 21 9 21 21 9 22 23 22 23 23 13 14 14 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 120.3415 108.1526 109.0524 103.6759 110.806 103.3115 105.1319 107.5012 101.4319 109.8486 113.0392 117.8556 116.159 113.1217 106.205 120.8913 107.435 126.3294 120.2605 106.6767 119.7409 107.3862 125.5934 121.5565 97.1264 102.6416 115.1889 102.5093 117.4646 118.7042 116.0963 114.0259 109.4224 95.2547 110.8333 110.5553 96.4694 113.0864 113.1226 113.4707 113.6353 107.0393 119.9956 119.7652 120.2376 119.889 120.2861 119.8229 119.9073 120.1683 119.9215 119.8697 119.9935 120.1366 119.8595 120.0027 120.1376 120.2349 119.8983 119.8667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 12 12 2 2 3 3 6 6 7 7 8 8 5 5 5 5 4 4 4 24 24 24 1 1 1 25 25 25 10 10 18 18 4 4 4 8 8 8 18 18 18 4 4 4 7 7 7 19 19 19 5 5 5 11 11 11 20 20 20 5 5 5 10 10 10 20 20 20 1 1 14 14 1 1 13 13 12 12 26 26 12 12 27 27 13 13 28 28 14 14 29 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 12 12 12 12 12 12 5 5 5 5 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 25 10 25 10 25 13 14 13 14 13 14 9 24 9 24 10 18 11 19 10 11 20 10 11 20 7 9 21 7 9 21 11 19 11 19 6 9 21 6 9 21 6 9 21 9 22 23 9 22 23 9 22 23 6 7 21 6 7 21 6 7 21 8 22 23 8 22 23 8 22 23 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 -31.3734 107.6003 -160.1954 -21.2218 84.1315 -136.8948 -164.9891 14.5531 -30.3258 149.2164 80.15 -100.3078 -35.6288 -155.4633 27.2175 -92.617 0.5686 -141.1895 2.9526 146.1164 56.7238 -47.8572 -178.356 174.268 69.6871 -60.8118 71.8155 -178.9158 -54.5281 -68.3454 40.9233 165.311 -0.3339 -154.2962 152.113 -1.8493 152.6844 32.6627 -81.684 89.1754 -30.8463 -145.193 -65.2653 174.713 60.3663 -30.5338 88.4174 -149.687 31.8852 150.8363 -87.268 -172.8796 -53.9285 67.9672 -174.2253 -52.5815 61.996 -69.5313 52.1125 166.69 62.5185 -175.8376 -61.2601 47.4538 -71.1966 166.2064 -52.9156 -171.566 65.837 175.7776 57.1272 -65.4698 -179.9866 0.5259 0.4734 -179.014 179.9703 -0.6475 -0.4887 178.8935 -0.1345 -179.9767 179.3553 -0.4868 0.1648 -179.985 -179.2189 0.6313 -0.1883 179.965 179.6536 -0.1931 0.1731 -179.9801 -179.6769 0.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7946 LenP2D= 25915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.00579 0.00918 0.01111 0.01332 0.01543 0.01710 0.01831 0.01899 0.02056 0.02097 0.02099 0.02106 0.02106 0.02109 0.02111 0.02117 0.02126 0.03302 0.04083 0.04634 0.04941 0.05493 0.05728 0.05823 0.05955 0.06708 0.07125 0.07803 0.09369 0.10124 0.10465 0.10643 0.11081 0.11520 0.11602 0.12777 0.14410 0.15266 0.15939 0.15999 0.16000 0.16002 0.16157 0.16760 0.18201 0.19967 0.20927 0.21659 0.21991 0.22003 0.22778 0.23495 0.24976 0.25152 0.25561 0.26115 0.26972 0.27259 0.28914 0.29484 0.32113 0.33855 0.33999 0.34061 0.34231 0.34677 0.34835 0.34876 0.34902 0.35042 0.35189 0.36041 0.39206 0.41609 0.41899 0.43005 0.43292 0.45658 0.45761 0.45848 0.48812 0.58346 0.96309 RFO step: Lambda=-2.86036502D-07. 1 2 3 0.00203482 0.00000233 0.00000000 0.00000138 0.00000050 0.00000050 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 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 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 3.08818 3.07315 3.55591 3.56264 2.87132 2.89919 2.99574 2.84164 1.95644 2.79157 1.96411 2.88591 2.91782 2.05868 2.89572 2.05898 2.96301 2.95426 2.07174 2.08319 2.08714 2.08615 2.65362 2.65235 2.67133 2.06799 2.67369 2.06933 2.67599 2.06890 2.67291 2.06879 2.06982 2.12485 1.94336 1.86880 1.80626 1.92516 1.76194 1.78369 1.82990 1.76254 1.85794 1.96729 1.97540 1.80115 1.98503 1.87463 2.05402 1.86120 2.19534 2.12421 1.86419 2.01733 1.88649 2.16775 2.16605 1.70903 1.82087 1.98624 1.79277 2.03181 2.07491 2.05104 1.96565 1.90329 1.67530 1.94997 1.90644 1.68264 1.96510 1.98340 1.95789 1.97736 1.89295 2.06127 2.05168 2.16953 2.04819 2.10800 2.12691 2.04875 2.10076 2.13346 2.09748 2.08798 2.09772 2.09679 2.08747 2.09891 2.10552 2.08880 2.08883 -0.50325 1.65009 -2.81458 -0.66125 1.47548 -2.65437 -2.91592 0.18709 -0.56903 2.53399 1.33274 -1.84743 -0.61435 -2.67163 0.43951 -1.61777 0.00056 -2.47547 0.10382 2.59211 0.99597 -0.84298 -3.13135 2.97179 1.13284 -1.15553 1.40297 -2.95769 -0.83839 -0.64537 1.27715 -2.88673 0.03782 -2.74185 2.70952 -0.07015 2.66006 0.57631 -1.40414 1.51555 -0.56820 -2.54865 -1.17959 3.01984 1.03939 -0.57212 1.47462 -2.64762 0.51298 2.55972 -1.56253 -2.99010 -0.94335 1.21758 -3.09494 -0.94540 1.07074 -1.23249 0.91705 2.93319 1.06582 -3.06783 -1.05170 0.88130 -1.17116 2.96153 -0.89436 -2.94682 1.18586 3.11656 1.06410 -1.08640 3.11410 -0.01337 0.01391 -3.11356 -3.11632 0.00375 -0.01592 3.10415 -0.00193 -3.14007 3.12538 -0.01276 0.00594 -3.14033 -3.11369 0.02321 -0.00716 -3.14055 3.13096 -0.00243 0.00508 3.13847 -3.13180 0.00159 0.00007 0.00006 -0.00013 0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00011 0.00007 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00006 0.00000 -0.00002 -0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00007 -0.00005 -0.00004 0.00004 -0.00002 0.00003 0.00003 -0.00003 0.00002 0.00000 0.00007 0.00000 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00051 0.00001 0.00012 0.00006 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0.00089 -0.00293 -0.00281 -0.00282 -0.00270 -0.00330 -0.00318 0.00000 0.00016 -0.00002 0.00014 -0.00027 -0.00010 0.00032 0.00003 0.00013 -0.00025 -0.00020 0.00005 -0.00033 -0.00028 -0.00125 -0.00112 -0.00162 -0.00049 -0.00036 -0.00086 0.00023 -0.00020 0.00036 -0.00007 0.00040 0.00035 0.00075 0.00034 0.00028 0.00069 0.00026 0.00020 0.00061 -0.00049 -0.00059 -0.00094 -0.00051 -0.00061 -0.00096 -0.00013 -0.00023 -0.00058 -0.00091 -0.00044 -0.00056 -0.00101 -0.00053 -0.00066 -0.00084 -0.00036 -0.00049 0.00062 0.00067 0.00086 0.00064 0.00070 0.00088 0.00061 0.00067 0.00085 0.00030 -0.00011 0.00018 -0.00022 -0.00027 0.00022 -0.00015 0.00034 -0.00022 -0.00027 0.00019 0.00014 0.00016 0.00011 -0.00035 -0.00039 0.00025 0.00004 0.00030 0.00009 -0.00021 -0.00001 -0.00017 0.00004 3.08830 3.07318 3.55619 3.56337 2.87143 2.89929 2.99588 2.84162 1.95651 2.79163 1.96429 2.88586 2.91769 2.05866 2.89564 2.05897 2.96344 2.95419 2.07169 2.08317 2.08723 2.08617 2.65351 2.65224 2.67145 2.06795 2.67379 2.06929 2.67597 2.06889 2.67292 2.06879 2.06984 2.12489 1.94391 1.86857 1.80588 1.92548 1.76157 1.78387 1.83005 1.76232 1.85801 1.96721 1.97548 1.80092 1.98429 1.87446 2.05409 1.86141 2.19520 2.12419 1.86386 2.01735 1.88670 2.16764 2.16611 1.70892 1.82072 1.98633 1.79319 2.03155 2.07491 2.05153 1.96559 1.90323 1.67520 1.94998 1.90611 1.68267 1.96506 1.98348 1.95780 1.97771 1.89267 2.06124 2.05141 2.16983 2.04801 2.10826 2.12683 2.04860 2.10085 2.13353 2.09746 2.08805 2.09767 2.09675 2.08756 2.09886 2.10560 2.08876 2.08880 -0.50110 1.65122 -2.81258 -0.66026 1.47739 -2.65348 -2.91885 0.18428 -0.57184 2.53129 1.32944 -1.85061 -0.61435 -2.67146 0.43949 -1.61762 0.00029 -2.47558 0.10414 2.59213 0.99609 -0.84323 -3.13155 2.97184 1.13251 -1.15581 1.40172 -2.95881 -0.84001 -0.64586 1.27679 -2.88759 0.03805 -2.74205 2.70988 -0.07022 2.66047 0.57665 -1.40339 1.51589 -0.56792 -2.54797 -1.17933 3.02004 1.04000 -0.57261 1.47403 -2.64857 0.51247 2.55911 -1.56349 -2.99023 -0.94358 1.21700 -3.09585 -0.94584 1.07017 -1.23349 0.91652 2.93253 1.06498 -3.06819 -1.05218 0.88192 -1.17049 2.96239 -0.89372 -2.94612 1.18675 3.11717 1.06477 -1.08555 3.11440 -0.01348 0.01410 -3.11378 -3.11659 0.00398 -0.01607 3.10449 -0.00215 -3.14035 3.12557 -0.01263 0.00610 -3.14022 -3.11404 0.02282 -0.00692 -3.14051 3.13126 -0.00234 0.00487 3.13847 -3.13196 0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000025 0.009932 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.884157e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 2 3 6 12 5 7 8 9 24 10 25 8 10 18 11 19 10 11 20 21 22 23 13 14 15 26 16 27 17 28 17 29 30 1.6342 1.6262 1.8817 1.8853 1.5194 1.5342 1.5853 1.5037 1.0353 1.4772 1.0394 1.5272 1.544 1.0894 1.5324 1.0896 1.568 1.5633 1.0963 1.1024 1.1045 1.1039 1.4042 1.4036 1.4136 1.0943 1.4149 1.095 1.4161 1.0948 1.4144 1.0948 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 6 5 5 4 4 9 1 1 10 4 4 8 8 10 4 4 7 7 11 5 5 5 10 10 11 6 6 6 7 7 9 8 8 8 9 9 22 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 12 6 12 12 7 8 9 24 24 10 25 25 10 18 10 18 18 11 19 11 19 19 10 11 20 11 20 20 7 9 21 9 21 21 9 22 23 22 23 23 13 14 14 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 121.7451 111.3463 107.0743 103.4911 110.3034 100.9519 102.1982 104.8457 100.9858 106.4523 112.7176 113.1823 103.198 113.7336 107.4084 117.687 106.6387 125.7835 121.7083 106.8105 115.5843 108.0881 124.2029 124.1058 97.9202 104.3279 113.803 102.7182 116.414 118.8838 117.5162 112.6237 109.0505 95.9874 111.7251 109.2307 96.4082 112.5919 113.6402 112.1789 113.2942 108.4583 118.102 117.5527 124.3049 117.3524 120.7797 121.8627 117.3848 120.3649 122.2383 120.1767 119.6327 120.1903 120.1375 119.6032 120.2588 120.6374 119.6796 119.6814 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2 2 3 3 12 12 2 2 3 3 6 6 7 7 8 8 5 5 5 5 4 4 4 24 24 24 1 1 1 25 25 25 10 10 18 18 4 4 4 8 8 8 18 18 18 4 4 4 7 7 7 19 19 19 5 5 5 11 11 11 20 20 20 5 5 5 10 10 10 20 20 20 1 1 14 14 1 1 13 13 12 12 26 26 12 12 27 27 13 13 28 28 14 14 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 12 12 12 12 12 12 5 5 5 5 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 25 10 25 10 25 13 14 13 14 13 14 9 24 9 24 10 18 11 19 10 11 20 10 11 20 7 9 21 7 9 21 11 19 11 19 6 9 21 6 9 21 6 9 21 9 22 23 9 22 23 9 22 23 6 7 21 6 7 21 6 7 21 8 22 23 8 22 23 8 22 23 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 -28.8338 94.543 -161.2636 -37.8868 84.5389 -152.0843 -167.07 10.7197 -32.6028 145.1869 76.3602 -105.8501 -35.1995 -153.0729 25.1822 -92.6913 0.0322 -141.8342 5.9486 148.5169 57.0647 -48.2991 -179.413 170.2709 64.9072 -66.2067 80.3845 -169.4634 -48.0362 -36.9768 73.1753 -165.3976 2.167 -157.0966 155.244 -4.0196 152.4104 33.02 -80.4515 86.8347 -32.5557 -146.0271 -67.5855 173.0241 59.5527 -32.7799 84.4897 -151.6977 29.3916 146.6613 -89.5261 -171.3198 -54.0502 69.7624 -177.3268 -54.1675 61.3486 -70.6162 52.543 168.0592 61.0669 -175.7739 -60.2577 50.4949 -67.1024 169.6831 -51.2433 -168.8406 67.945 178.5655 60.9682 -62.2463 178.4247 -0.7663 0.7971 -178.3939 -178.5518 0.2151 -0.9122 177.8547 -0.1105 -179.913 179.0712 -0.7314 0.3406 -179.9278 -178.4016 1.33 -0.4104 -179.9404 179.3911 -0.1389 0.2912 179.8212 -179.4386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.20159999999987 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,8,10,7,5,6,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,15.1,16.1/rA:30SO1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4;s4s7;s5;s6s7s9;s8s9;s1;s12;s12;s13;s14;s15s16;s7;s8;s9;s10;s11;s11;s5;s6;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449081 0.000000 1.447850 2.513122 0.000000 4.861340 4.475730 5.896576 0.000000 5.059278 5.007925 6.131387 1.440911 0.000000 1.731598 2.581039 2.506034 3.765478 3.706549 0.000000 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74090 1.22758 0.97498 1.00605 1.15490 0.38808 1.79952 1.79933 1.80051 0.20838 0.20848 0.20701 0.74653 0.73831 0.76140 0.44873 0.45505 0.21516 1.13250 0.85908 0.95439 1.02452 1.19979 1.17315 1.04600 0.42896 0.41735 0.31441 1.13252 0.85905 0.95664 1.02164 1.22961 1.13613 1.04851 0.45547 0.38563 0.33841 1.16007 0.82997 0.90069 0.85396 1.00044 0.78637 1.03909 0.24583 0.03193 0.26627 1.15964 0.83060 0.86496 0.79727 1.03378 0.90739 1.02034 0.23054 0.14505 0.27641 1.15931 0.83093 0.81457 0.84574 1.00320 1.09235 0.97393 0.29803 0.40689 0.24167 1.17435 0.81404 0.74913 0.56536 0.80287 0.90013 0.89628 -0.03790 0.16559 0.15942 1.17433 0.81415 0.74602 0.54340 0.90897 0.90413 0.79350 0.13391 0.16222 0.03786 1.17443 0.81404 0.73179 0.63601 0.84546 0.90007 0.81901 0.07542 0.22211 0.07511 1.17439 0.81406 0.73100 0.57178 0.85949 0.85987 0.85666 0.04998 0.03650 0.11642 1.17429 0.81422 0.72623 0.61875 0.89992 0.87476 0.89478 0.23272 0.14367 0.11452 1.17422 0.81390 0.75146 0.50922 0.86403 0.86304 0.95343 0.04778 0.11916 -0.05165 1.17438 0.81403 0.75682 0.53235 0.85397 0.81350 0.95031 0.05699 0.10994 0.18133 1.17438 0.81403 0.75552 0.54101 0.87694 0.81759 0.92504 0.13136 0.13019 0.09414 1.17439 0.81413 0.75787 0.51054 0.86964 0.81879 0.93286 0.12904 0.14718 0.04686 1.17439 0.81413 0.75746 0.51422 0.85678 0.81838 0.94636 0.04757 0.14127 0.13387 1.17442 0.81412 0.76084 0.52394 0.87194 0.81922 0.91808 0.16472 0.19655 -0.02456 0.51002 0.19072 0.51701 0.22238 0.51660 0.20844 0.50860 0.20525 0.51335 0.24342 0.51469 0.27082 0.50530 0.22603 0.48471 0.17876 0.50971 0.21473 0.50768 0.20586 0.51661 0.23836 0.51636 0.23718 0.51665 0.24028 -1.2857 4.4599 -2.1867 5.1308 -90.2273 -115.3284 -105.7973 -8.8363 -14.7189 -4.0645 13.5570 -11.5441 -2.0130 -8.8363 -14.7189 -4.0645 -26.5666 29.7446 32.7788 19.4775 46.1918 -30.6639 -16.9753 11.9063 14.8893 -7.6513 -4244.0052 -1001.7026 -697.1600 -114.4690 -36.0915 2.5595 -112.4246 43.0935 -84.9159 -804.8173 -863.0674 -309.1489 -43.6892 -3.2719 -45.7453 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 0 238.20159999999987 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,8,10,7,5,6,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,15.1,16.1/rA:30SO1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4;s4s7;s5;s6s7s9;s8s9;s1;s12;s12;s13;s14;s15s16;s7;s8;s9;s10;s11;s11;s5;s6;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634197 0.000000 1.626239 2.848120 0.000000 4.990858 4.681105 6.189070 0.000000 5.106128 5.141490 6.367626 1.519438 0.000000 1.881707 2.906907 2.759219 3.804100 3.691410 0.000000 3.559313 3.280457 4.708006 1.534186 2.376450 2.583381 0.000000 4.654808 4.632824 5.498048 1.585276 2.460915 3.277437 1.527157 0.000000 4.238896 4.710665 5.289020 2.332534 1.503730 2.534309 2.312498 2.307993 0.000000 2.812749 3.145050 4.061099 2.480975 2.317213 1.477233 1.544046 2.463057 1.567959 0.000000 4.760172 5.220165 5.471027 2.503254 2.422542 2.992810 2.476578 1.532351 1.563326 2.445771 0.000000 1.885269 2.834433 2.885579 5.893396 5.586212 2.905686 4.719345 5.899232 4.789819 3.570981 5.755439 0.000000 2.831990 4.111771 3.218057 6.859326 6.363931 3.507504 5.734577 6.717596 5.361334 4.415467 6.286383 1.404237 0.000000 2.823511 3.042203 4.073540 6.002468 5.686535 3.818501 4.999519 6.353870 5.235708 4.004615 6.390910 1.403565 2.482641 0.000000 4.143738 5.228128 4.592523 7.816678 7.148494 4.754279 6.833667 7.853651 6.263922 5.456158 7.359331 2.407128 1.413606 2.846455 0.000000 4.139357 4.446141 5.223691 7.083710 6.557716 4.986303 6.235801 7.547812 6.157052 5.132411 7.447586 2.408038 2.847467 1.414857 2.459131 0.000000 4.655612 5.359578 5.430567 7.910695 7.229784 5.367055 7.044119 8.215542 6.612652 5.754880 7.875085 2.770710 2.452750 2.451941 1.416071 1.414442 0.000000 3.478027 2.733880 4.623641 2.256920 3.311387 3.079682 1.089406 2.337652 3.370320 2.310646 3.494277 4.780200 5.945600 4.939453 7.067162 6.253255 7.193933 0.000000 5.365214 5.205218 6.045912 2.278605 3.400466 4.141735 2.321646 1.089563 3.372026 3.481679 2.325426 6.781318 7.623437 7.251173 8.815590 8.498914 9.200785 2.777390 0.000000 4.603886 5.321886 5.584580 3.349886 2.189479 2.900498 3.353119 3.359801 1.096319 2.278115 2.302532 4.797024 5.118881 5.285511 5.863080 6.006684 6.262754 4.372243 4.394373 0.000000 2.883143 3.036907 4.371989 2.916810 2.527288 2.111996 2.204407 3.374044 2.193711 1.102379 3.419282 3.118841 4.091008 3.215769 4.940312 4.250793 5.001825 2.705510 4.384770 2.623703 0.000000 5.850536 6.305088 6.525225 2.979655 2.746439 4.049124 3.395495 2.206420 2.228777 3.444200 1.104466 6.758991 7.215543 7.362560 8.217385 8.344938 8.728189 4.409432 2.714052 2.704404 4.317731 0.000000 4.495681 5.208445 4.894862 3.456877 3.418201 2.735973 3.017333 2.218886 2.242241 2.775280 1.103945 5.601371 5.972508 6.452513 7.129715 7.532456 7.825743 3.908566 2.809388 2.727850 3.828154 1.791820 0.000000 6.087518 6.159571 7.279914 2.066782 1.035302 4.563354 3.233497 2.898288 2.129673 3.277204 2.688026 6.550479 7.243033 6.661636 7.979407 7.459699 8.072733 4.171216 3.668409 2.578570 3.536070 2.576290 3.751214 0.000000 2.348229 3.309045 2.690886 3.994872 4.116942 1.039364 2.739554 3.059973 2.906272 2.120951 2.792499 3.727791 4.218954 4.733913 5.542784 5.940971 6.275077 3.199269 3.732536 3.382797 2.999432 3.836793 2.243104 4.888848 0.000000 2.942504 4.456870 2.822969 7.069635 6.616354 3.416873 5.889345 6.684727 5.429888 4.589445 6.131651 2.177665 1.094333 3.463974 2.197516 3.941384 3.456073 6.160150 7.532734 5.171564 4.521586 7.038921 5.637498 7.450004 3.903711 0.000000 2.920998 2.531943 4.339028 5.539803 5.433130 3.955858 4.566415 6.029029 5.213357 3.873752 6.318763 2.173247 3.461662 1.095042 3.940750 2.203154 3.458159 4.328369 6.857134 5.461248 3.042423 7.302297 6.497827 6.434167 4.825176 4.347308 0.000000 5.005952 6.215131 5.212840 8.669629 7.920718 5.484028 7.710244 8.620146 6.942871 6.280435 7.982638 3.405233 2.174239 3.941234 1.094812 3.449935 2.182456 8.009854 9.582524 6.424300 5.847398 8.781197 7.668852 8.690760 6.190141 2.532731 5.035470 0.000000 4.998356 5.022158 6.174934 7.470157 6.955689 5.836066 6.752247 8.120407 6.770040 5.775612 8.124686 3.405622 3.942202 2.174998 3.450610 1.094756 2.181675 6.703944 9.060192 6.653690 4.791528 8.990066 8.321063 7.829489 6.811310 5.036093 2.540019 4.353502 0.000000 5.750869 6.414060 6.487768 8.821786 8.051882 6.410074 8.041539 9.200823 7.495246 6.738333 8.813227 3.866014 3.442120 3.441699 2.177367 2.175922 1.095304 8.210634 10.206673 7.061513 5.941271 9.616231 8.791071 8.843359 7.326880 4.361695 4.365252 2.508969 2.508474 0.000000 0.7805017 0.2582904 0.2342493 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7892 LenP2D= 25583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.09D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1137.86043302742 -1137.82203063151 0.038402395910 -1138.20805682734 -0.386026195833 -1138.23801374324 -0.029956915900 -1138.36115787938 -0.123144136141 -1138.36621998806 -0.005062108671 -1138.36752052017 -0.001300532115 -1138.36786265657 -0.000342136404 -1138.36787445916 -0.000011802585 -1138.36787548858 -0.000001029418 -1138.36764008373 0.000235404844 -1138.36764052748 -0.000000443744 -1138.36764043332 0.000000094160 -1138.36764055736 -0.000000124040 -1138.36764056028 -0.000000002922 -1138.36764056062 -0.000000000343 -1138.36764056072 -0.000000000102 -1138.36764056074 -0.000000000015 -1138.36764056074 -0.000000000001 -1138.36764056 19 1.135478524249e+03 -5.438400891891e+03 1.781135032549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05830747e-01 1.75464410e+00 -8.60317984e-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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012340194 0.112412429 -0.021884341 0.059419013 -0.076312254 0.157233716 -0.048438945 -0.105280502 -0.144042298 0.016618185 -0.019953157 0.025464737 -0.019449558 0.022077966 -0.015635327 0.032722304 0.031460124 -0.013466654 -0.005535640 0.005610942 -0.003929795 -0.008841577 -0.000983647 -0.015731326 -0.000135485 -0.007097815 0.009548365 0.004261447 0.005369276 0.005303059 -0.002488074 -0.000446365 0.002251859 -0.044333518 0.038562021 0.015858397 0.001539579 -0.004168726 -0.016581493 0.012150464 -0.005652586 0.012531211 -0.003689922 0.001065071 -0.005968545 -0.002625435 0.002795325 0.006488860 -0.008259717 0.007482921 0.004145481 0.002815620 0.000325232 0.002819228 0.005232499 -0.004725701 0.003639859 -0.001663761 0.004249627 -0.000447578 0.006608440 -0.002677804 -0.005811310 0.002908622 0.003595017 0.000552764 -0.001820962 -0.002807927 -0.002857600 0.003601801 0.000298545 -0.000006038 -0.009959053 -0.006348401 0.000798708 0.001175211 -0.001108852 0.000008766 0.000155441 -0.001077030 -0.001417284 -0.001970412 0.000850392 -0.002981997 -0.000048194 0.000640044 0.003376684 -0.002288565 0.001845836 0.000739891 0.157233716 0.031943176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1138.44128462276 -1138.44159077953 -0.000306156764 -1138.44145353727 0.000137242263 -1138.44159673021 -0.000143192945 -1138.44160537336 -0.000008643144 -1138.44179683802 -0.000191464668 -1138.44179550693 0.000001331091 -1138.44179711520 -0.000001608263 -1138.44179720363 -0.000000088438 -1138.44179733533 -0.000000131699 -1138.44179735798 -0.000000022648 -1138.44179735824 -0.000000000258 -1138.44179735825 -0.000000000015 -1138.44179735825 0.000000000007 -1138.44179736 14 1.133901786943e+03 -5.351693352841e+03 1.739097334042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.306493 -18.771646 -18.771614 -14.044062 -14.035607 -14.022050 -9.969926 -9.960747 -9.954465 -9.944754 -9.943720 -9.939394 -9.939013 -9.938671 -9.937990 -9.937054 -9.923471 -7.897625 -5.917385 -5.915948 -5.914719 -0.981510 -0.945685 -0.886320 -0.844271 -0.814618 -0.775865 -0.729287 -0.717632 -0.710660 -0.669356 -0.635279 -0.581274 -0.559812 -0.553153 -0.544519 -0.524933 -0.502894 -0.498173 -0.473089 -0.450062 -0.443012 -0.439160 -0.420483 -0.418272 -0.409203 -0.403768 -0.398584 -0.385904 -0.360471 -0.355274 -0.349218 -0.346846 -0.337250 -0.331150 -0.303723 -0.299360 -0.269430 -0.265761 -0.259051 -0.256760 -0.247880 -0.244650 -0.239875 -0.213726 -0.196264 -0.096061 -0.086147 -0.069466 -0.028478 -0.007611 0.007831 0.035371 0.042271 0.050278 0.068116 0.072728 0.092787 0.096783 0.098877 0.104448 0.110038 0.115525 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22.604454 22.630696 22.635593 22.643295 22.740903 31.442214 31.479576 31.489050 41.431230 41.441634 191.655681 121.098120 29.118739 29.118851 22.046894 22.049177 22.048442 15.953441 15.957478 15.957763 15.954809 15.954777 15.956145 15.955899 15.956261 15.956790 15.955175 15.956877 18.407219 17.469464 17.475494 17.476717 2.547997 1.598130 2.846784 1.969495 1.535637 1.839827 1.846357 1.682722 1.628976 1.679671 2.231067 1.492387 1.784172 1.658029 1.542365 1.390268 1.225428 1.197536 1.642986 1.337214 1.795924 1.528963 1.393783 1.359878 1.244319 1.648724 2.028803 1.655340 1.027019 1.282556 1.492533 1.353557 1.374097 1.359307 1.623170 1.570567 1.843129 1.319290 1.387761 1.953167 2.228486 2.274962 1.946967 1.911862 1.845152 2.938591 2.154405 1.409106 2.636460 2.795168 2.867878 1.926815 1.770330 1.653041 1.685276 1.675867 1.345307 1.416639 1.574425 1.162197 1.193823 1.400039 1.275000 1.509066 1.331232 1.381376 1.546422 1.471750 1.791678 1.498323 1.342498 1.331041 1.421771 1.405341 1.659966 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1.133901786943D+03 PT2609S 2018-04-13T16:06:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N N C C C C C C C C C C C H H H H H H H H H H H H H 1.119098 -0.550154 -0.563610 -0.114617 -0.265990 -0.666610 -0.189259 -0.218474 -0.293449 -0.070145 -0.493855 -0.044585 -0.243615 -0.260197 -0.201300 -0.204432 -0.219270 0.299257 0.260609 0.274961 0.286142 0.243228 0.214485 0.268673 0.336532 0.275558 0.286463 0.245028 0.246458 0.243071 0.00000 -14.02205 -9.96993 -9.96075 -9.95446 -9.94475 -9.94372 -9.93939 -9.93901 -9.93867 -9.93799 -9.93705 -9.92347 -7.89763 -5.91738 -5.91595 -5.91472 -0.98151 -0.94569 -0.88632 -0.84427 -0.81462 -0.77587 -0.72929 -0.71763 -0.71066 -0.66936 -0.63528 -0.58127 -0.55981 -0.55315 -0.54452 -0.52493 -0.50289 -0.49817 -0.47309 -0.45006 -0.44301 -0.43916 -0.42048 -0.41827 -0.40920 -0.40377 -0.39858 -0.38590 -0.36047 -0.35527 -0.34922 -0.34685 -0.33725 -0.33115 -0.30372 -0.29936 -0.26943 -0.26576 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.30649 -18.77165 -18.77161 -14.04406 -14.03561 -14.02205 -9.96993 -9.96075 -9.95446 -9.94475 -9.94372 -9.93939 -9.93901 -9.93867 -9.93799 -9.93705 -9.92347 -7.89763 -5.91738 -5.91595 -5.91472 -0.98151 -0.94569 -0.88632 -0.84427 -0.81462 -0.77587 -0.72929 -0.71763 -0.71066 -0.66936 -0.63528 -0.58127 -0.55981 -0.55315 -0.54452 -0.52493 -0.50289 -0.49817 -0.47309 -0.45006 -0.44301 -0.43916 -0.42048 -0.41827 -0.40920 -0.40377 -0.39858 -0.38590 -0.36047 -0.35527 -0.34922 -0.34685 -0.33725 -0.33115 -0.30372 -0.29936 -0.26943 -0.26576 -0.25905 -0.25676 -0.24788 -0.24465 -0.23988 -0.21373 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0.10915 -0.34688 -0.03234 0.18238 0.07743 -0.44006 -0.46252 0.13348 0.50175 -0.33461 0.68918 0.69101 -0.26325 -0.52881 -0.20143 0.18754 0.52220 -1.51995 -2.14712 0.56686 0.34016 0.52249 -1.35572 1.51839 -2.42074 -0.29704 0.49966 0.23450 -0.09826 0.86356 -2.15093 -0.37760 -0.13675 -0.04579 -0.06399 0.04286 -0.00716 -0.14586 -0.08181 0.00926 -0.14243 -0.00342 0.00217 0.00144 0.01320 0.00469 0.00555 -0.00169 -0.04331 0.00522 0.00862 -0.00268 0.00359 0.00574 -0.02692 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74106 1.22733 0.97840 1.00436 1.14442 0.59607 1.79744 1.79661 1.79625 0.20984 0.20930 0.20797 0.69756 0.69264 0.70333 0.51331 0.46991 0.28070 1.13286 0.85891 0.97925 1.01560 1.19215 1.17041 0.89852 0.47974 0.46989 0.32699 1.13288 0.85887 0.98117 1.01645 1.19852 1.09393 0.96584 0.48854 0.42198 0.37332 1.16034 0.82970 0.91990 0.89395 0.98233 0.76643 0.99286 0.25347 0.06295 0.25992 1.15975 0.83049 0.87131 0.82081 1.01340 0.87438 1.03727 0.22233 0.14044 0.28854 1.15977 0.83043 0.85531 0.90905 0.95962 1.00065 0.96077 0.25980 0.32680 0.26661 1.17435 0.81404 0.74777 0.57105 0.80990 0.90182 0.88996 -0.01886 0.18894 0.14001 1.17437 0.81414 0.74489 0.55569 0.91225 0.89197 0.78450 0.14201 0.15929 0.04214 1.17441 0.81403 0.73319 0.62134 0.85659 0.89898 0.81742 0.07037 0.22421 0.05763 1.17437 0.81402 0.73544 0.56646 0.87188 0.85846 0.86259 0.07508 0.04410 0.12966 1.17430 0.81423 0.72670 0.61506 0.89338 0.87690 0.89535 0.21976 0.15432 0.11728 1.17447 0.81390 0.75346 0.56028 0.81255 0.81030 0.94511 0.08688 0.11679 -0.06787 1.17440 0.81407 0.75764 0.53971 0.83913 0.82239 0.94886 0.07139 0.11029 0.16660 1.17440 0.81407 0.75637 0.54821 0.85975 0.82745 0.92442 0.14197 0.12895 0.09061 1.17443 0.81416 0.75860 0.52188 0.85094 0.82019 0.92939 0.13709 0.14153 0.05445 1.17443 0.81415 0.75826 0.52461 0.83886 0.81900 0.94285 0.07308 0.13069 0.12854 1.17444 0.81416 0.76003 0.52881 0.85822 0.82845 0.90840 0.17383 0.19432 -0.02517 0.50975 0.19004 0.51222 0.22595 0.51319 0.21188 0.51244 0.17836 0.51116 0.24891 0.51009 0.26105 0.50395 0.22822 0.49082 0.20023 0.50769 0.21044 0.50530 0.19714 0.51373 0.24329 0.51357 0.24171 0.51422 0.24616 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 S O O N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.933508 -0.524321 -0.531488 -0.121845 -0.258710 -0.528786 -0.218977 -0.221248 -0.268174 -0.132042 -0.487279 -0.005864 -0.244477 -0.266195 -0.202662 -0.204449 -0.215496 0.300212 0.261827 0.274931 0.309204 0.239930 0.228864 0.267836 0.308957 0.281871 0.297557 0.242985 0.244715 0.239617 0.00000 -3.58263109e-01 1.91506736e+00 -8.71310802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9106 4.8676 -2.2147 5.4247 -91.0799 -115.8664 -107.4869 -10.9538 -14.5771 -3.2626 13.7312 -11.0553 -2.6758 -10.9538 -14.5771 -3.2626 -24.7842 49.5811 31.1122 24.4926 52.7106 -30.7048 -17.5180 16.1955 11.9359 -5.8062 -4403.8990 -1170.0091 -728.9069 -129.3447 -30.5251 -0.4087 -106.0413 57.7301 -75.9054 -831.3920 -878.3950 -341.4247 -45.0294 -1.8388 -47.2948 0 -1138.4417974 7.04E-9 5.611E-5 10.2088003,-8.2193788,-1.9894215,-8.1438933,-10.8377367,-2.4256703 C01 [X(C11H13N3O2S1)] -0.3582631 1.9150674 -0.8713108 @ 0.000183425 0.000056138 -0.000080164 -0.000014434 -0.000005327 0.000083530 0.000009534 -0.000043496 -0.000054225 -0.000035764 0.000022148 -0.000056155 -0.000032882 0.000034660 0.000060874 -0.000298075 -0.000037659 -0.000003511 -0.000014731 0.000030868 -0.000006292 -0.000017170 -0.000035198 -0.000025246 0.000064998 0.000021467 -0.000060781 0.000096726 -0.000077931 0.000146779 -0.000031119 0.000010311 0.000094753 -0.000104808 0.000114212 0.000029941 0.000093540 -0.000064409 -0.000032678 0.000029772 -0.000101084 0.000003593 -0.000032880 0.000032821 -0.000003014 -0.000005200 0.000022128 0.000020618 -0.000006541 -0.000016655 -0.000022323 -0.000002141 0.000003453 0.000004080 0.000004315 -0.000005944 0.000014177 -0.000018525 -0.000021916 0.000017116 0.000023781 0.000004678 -0.000020118 0.000030615 0.000026355 -0.000016570 0.000036118 0.000008257 -0.000027970 0.000021863 0.000025443 -0.000003748 0.000061667 -0.000027094 -0.000030700 -0.000007035 0.000012280 -0.000002720 -0.000005112 0.000006478 -0.000012658 -0.000001461 0.000004223 -0.000007423 -0.000014884 -0.000000293 -0.000004927 -0.000013591 0.000001087 -0.000004241 238.20159999999987 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,8,10,7,5,6,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,15.1,16.1/rA:30SO1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4;s4s7;s5;s6s7s9;s8s9;s1;s12;s12;s13;s14;s15s16;s7;s8;s9;s10;s11;s11;s5;s6;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000289292 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.20159999999987 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,8,10,7,5,6,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,15.1,16.1/rA:30SO1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4;s4s7;s5;s6s7s9;s8s9;s1;s12;s12;s13;s14;s15s16;s7;s8;s9;s10;s11;s11;s5;s6;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31180.inp" -scrdir="/scratch/" chk=000289292-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 000289292 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000509 0.000109 0.085881 0.031481 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.199453e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.2524402774 204 472 204 66 66 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 30 30 30 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 0 238.20159999999987 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,8,10,7,5,6,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,15.1,16.1/rA:30SO1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4;s4s7;s5;s6s7s9;s8s9;s1;s12;s12;s13;s14;s15s16;s7;s8;s9;s10;s11;s11;s5;s6;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634197 0.000000 1.626239 2.848121 0.000000 4.990859 4.681105 6.189071 0.000000 5.106128 5.141490 6.367626 1.519438 0.000000 1.881707 2.906906 2.759219 3.804101 3.691410 0.000000 3.559313 3.280457 4.708007 1.534186 2.376449 2.583381 0.000000 4.654808 4.632824 5.498048 1.585276 2.460915 3.277437 1.527158 0.000000 4.238897 4.710665 5.289021 2.332534 1.503730 2.534310 2.312498 2.307993 0.000000 2.812750 3.145050 4.061099 2.480975 2.317213 1.477233 1.544046 2.463057 1.567960 0.000000 4.760173 5.220165 5.471027 2.503255 2.422542 2.992810 2.476578 1.532351 1.563327 2.445771 0.000000 1.885269 2.834432 2.885580 5.893396 5.586212 2.905686 4.719344 5.899232 4.789819 3.570980 5.755439 0.000000 2.831990 4.111771 3.218058 6.859327 6.363931 3.507504 5.734578 6.717596 5.361334 4.415467 6.286384 1.404238 0.000000 2.823512 3.042203 4.073541 6.002468 5.686535 3.818502 4.999519 6.353870 5.235708 4.004615 6.390911 1.403565 2.482641 0.000000 4.143738 5.228127 4.592523 7.816677 7.148493 4.754279 6.833667 7.853651 6.263922 5.456158 7.359330 2.407127 1.413605 2.846453 0.000000 4.139357 4.446141 5.223691 7.083709 6.557715 4.986303 6.235800 7.547811 6.157052 5.132411 7.447585 2.408038 2.847467 1.414856 2.459130 0.000000 4.655612 5.359577 5.430567 7.910694 7.229784 5.367055 7.044119 8.215542 6.612652 5.754879 7.875085 2.770710 2.452750 2.451940 1.416070 1.414442 0.000000 3.478027 2.733880 4.623641 2.256920 3.311386 3.079682 1.089406 2.337652 3.370320 2.310646 3.494277 4.780199 5.945600 4.939453 7.067161 6.253254 7.193933 0.000000 5.365214 5.205218 6.045912 2.278606 3.400466 4.141735 2.321646 1.089564 3.372026 3.481679 2.325426 6.781317 7.623437 7.251173 8.815590 8.498914 9.200785 2.777390 0.000000 4.603886 5.321886 5.584580 3.349886 2.189479 2.900498 3.353119 3.359800 1.096318 2.278114 2.302532 4.797024 5.118881 5.285511 5.863080 6.006683 6.262754 4.372242 4.394373 0.000000 2.883144 3.036907 4.371990 2.916810 2.527288 2.111996 2.204407 3.374043 2.193710 1.102379 3.419282 3.118842 4.091009 3.215770 4.940312 4.250793 5.001826 2.705510 4.384770 2.623703 0.000000 5.850536 6.305087 6.525225 2.979655 2.746439 4.049124 3.395495 2.206419 2.228777 3.444199 1.104466 6.758990 7.215543 7.362560 8.217385 8.344937 8.728189 4.409431 2.714052 2.704403 4.317731 0.000000 4.495681 5.208445 4.894862 3.456877 3.418201 2.735973 3.017333 2.218886 2.242242 2.775280 1.103945 5.601371 5.972509 6.452513 7.129715 7.532456 7.825743 3.908565 2.809388 2.727850 3.828154 1.791820 0.000000 6.087519 6.159571 7.279914 2.066782 1.035303 4.563355 3.233497 2.898288 2.129672 3.277204 2.688027 6.550479 7.243033 6.661636 7.979407 7.459699 8.072732 4.171216 3.668410 2.578569 3.536069 2.576290 3.751214 0.000000 2.348229 3.309045 2.690887 3.994872 4.116942 1.039365 2.739554 3.059973 2.906272 2.120951 2.792499 3.727792 4.218955 4.733914 5.542785 5.940972 6.275078 3.199269 3.732535 3.382797 2.999432 3.836792 2.243104 4.888848 0.000000 2.942505 4.456870 2.822969 7.069635 6.616354 3.416874 5.889345 6.684727 5.429888 4.589445 6.131652 2.177665 1.094332 3.463974 2.197516 3.941384 3.456073 6.160150 7.532735 5.171565 4.521587 7.038922 5.637499 7.450004 3.903711 0.000000 2.920999 2.531943 4.339029 5.539803 5.433129 3.955858 4.566415 6.029029 5.213357 3.873752 6.318763 2.173247 3.461663 1.095043 3.940749 2.203154 3.458159 4.328369 6.857134 5.461248 3.042423 7.302296 6.497827 6.434167 4.825176 4.347308 0.000000 5.005951 6.215131 5.212840 8.669629 7.920717 5.484028 7.710244 8.620145 6.942871 6.280434 7.982637 3.405233 2.174238 3.941233 1.094813 3.449935 2.182456 8.009853 9.582524 6.424300 5.847398 8.781197 7.668851 8.690759 6.190141 2.532731 5.035470 0.000000 4.998355 5.022157 6.174933 7.470156 6.955688 5.836066 6.752247 8.120407 6.770040 5.775612 8.124686 3.405622 3.942202 2.174997 3.450609 1.094756 2.181675 6.703943 9.060192 6.653690 4.791528 8.990065 8.321062 7.829489 6.811310 5.036093 2.540018 4.353502 0.000000 5.750869 6.414060 6.487768 8.821786 8.051882 6.410074 8.041539 9.200822 7.495246 6.738332 8.813227 3.866014 3.442120 3.441698 2.177366 2.175922 1.095304 8.210634 10.206673 7.061513 5.941271 9.616231 8.791071 8.843358 7.326881 4.361695 4.365252 2.508968 2.508474 0.000000 C11H13N3O2S 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 0 238.20159999999987 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,8,10,7,5,6,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,15.1,16.1/rA:30SO1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4;s4s7;s5;s6s7s9;s8s9;s1;s12;s12;s13;s14;s15s16;s7;s8;s9;s10;s11;s11;s5;s6;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7805017 0.2582904 0.2342493 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= 8778 NPrTT= 44351 LenC2= 7892 LenP2D= 25583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.09D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1137.88282439472 -1137.43394989794 0.448874496784 -1137.85040746644 -0.416457568504 -1138.14021680394 -0.289809337498 -1138.39923008302 -0.259013279083 -1138.39036840611 0.008861676917 -1138.40256586403 -0.012197457925 -1138.44122494113 -0.038659077101 -1138.44131350475 -0.000088563617 -1138.44143042384 -0.000116919093 -1138.44143368054 -0.000003256699 -1138.44180222294 -0.000368542394 -1138.44180164013 0.000000582806 -1138.44180245667 -0.000000816535 -1138.44180260305 -0.000000146381 -1138.44180267658 -0.000000073534 -1138.44180267728 -0.000000000699 -1138.44180267764 -0.000000000363 -1138.44180267783 -0.000000000182 -1138.44180267783 -0.000000000008 -1138.44180268 20 1.133901665362e+03 -5.351693131903e+03 1.739097223585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 3.24D+02 5.49D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 2.06D+02 2.83D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 5.95D-01 1.51D-01. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 3.47D-04 1.95D-03. 73 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 5.76D-08 2.64D-05. 6 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 5.01D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 1.04D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.659 -18.349 148.482 -5.430 -8.392 145.430 298.051 -29.389 314.423 -25.095 -36.422 359.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1894.700S 2018-04-13T16:14:56.000+02:00 -88.30649 -18.77164 -18.77162 -14.04407 -14.03561 -14.02205 -9.96994 -9.96075 -9.95447 -9.94476 -9.94373 -9.93940 -9.93902 -9.93868 -9.93798 -9.93705 -9.92347 -7.89762 -5.91738 -5.91595 -5.91472 -0.98151 -0.94569 -0.88632 -0.84428 -0.81463 -0.77587 -0.72929 -0.71763 -0.71066 -0.66936 -0.63528 -0.58128 -0.55981 -0.55315 -0.54452 -0.52493 -0.50291 -0.49817 -0.47310 -0.45006 -0.44301 -0.43916 -0.42048 -0.41827 -0.40920 -0.40377 -0.39858 -0.38590 -0.36048 -0.35527 -0.34922 -0.34685 -0.33725 -0.33115 -0.30372 -0.29936 -0.26943 -0.26576 -0.25905 -0.25676 -0.24788 -0.24465 -0.23988 -0.21373 -0.19626 -0.09607 -0.08615 -0.06947 -0.02848 -0.00761 0.00782 0.03537 0.04228 0.05028 0.06812 0.07273 0.09278 0.09679 0.09888 0.10445 0.11003 0.11552 0.12080 0.12446 0.12783 0.13620 0.14236 0.15374 0.17109 0.18013 0.18817 0.19425 0.19789 0.20440 0.21573 0.22424 0.23550 0.24802 0.25218 0.25713 0.28076 0.29713 0.30312 0.31015 0.31503 0.32188 0.32750 0.33334 0.34083 0.35055 0.35484 0.35678 0.36910 0.37206 0.37670 0.38020 0.38819 0.38976 0.39817 0.40654 0.42422 0.42592 0.43730 0.44723 0.45605 0.47485 0.47889 0.49173 0.50989 0.51901 0.52003 0.55156 0.56171 0.56819 0.57855 0.58600 0.60783 0.62486 0.62573 0.64101 0.65216 0.67046 0.69122 0.70758 0.71280 0.71587 0.72882 0.75886 0.77474 0.80137 0.81358 0.84059 0.86593 0.87928 0.88430 0.90879 0.92603 0.94782 0.96643 0.98236 0.98810 0.99692 1.01043 1.02995 1.05918 1.09834 1.10870 1.12789 1.14200 1.15099 1.19731 1.20983 1.23829 1.26597 1.30937 1.33283 1.37279 1.41560 1.46126 1.49010 1.51710 1.59668 5.06964 5.07809 5.14713 7.41192 22.25365 22.44886 22.50086 22.52456 22.54554 22.57897 22.60445 22.63070 22.63559 22.64329 22.74090 31.44221 31.47957 31.48905 41.43123 41.44163 191.65568 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 S O O N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.933621 -0.524374 -0.531505 -0.121883 -0.258758 -0.528774 -0.218780 -0.221105 -0.267797 -0.132534 -0.487458 -0.006068 -0.244396 -0.266139 -0.202680 -0.204395 -0.215490 0.300209 0.261799 0.274884 0.309244 0.239912 0.228888 0.267831 0.308986 0.281881 0.297579 0.242992 0.244686 0.239621 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 S O O N N N C C C C C C C C C C C 0.933621 -0.524374 -0.531505 -0.121883 0.009073 -0.219788 0.081429 0.040695 0.007088 0.176711 -0.018659 -0.006068 0.037485 0.031440 0.040312 0.040291 0.024131 0.00000 3.19110564e-01 -1.50836801e+00 -1.47564370e+00 1.92659120e+02 -1.83489293e+01 1.48482002e+02 -5.42998715e+00 -8.39247360e+00 1.45429981e+02 -10.3280 0.0003 0.0014 0.0020 2.9947 15.3834 24.5347 27.8413 33.7139 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1568 26.8761 33.6667 88.8249 101.9278 145.5012 166.9604 204.7088 216.1973 247.9952 282.2653 342.8005 372.7883 404.3683 419.7386 429.7848 476.4567 490.0835 506.6467 559.0743 598.9536 602.7258 657.0967 671.3044 690.7291 712.6389 733.4450 761.6564 785.7973 795.4318 802.1365 828.8105 850.9137 894.0499 906.3695 914.1032 921.0724 936.0078 941.0903 961.9970 978.3530 985.1695 1006.4355 1006.8886 1009.1411 1023.5026 1036.2290 1039.4860 1050.9423 1078.6530 1094.9609 1104.1546 1126.4555 1154.9611 1174.5323 1179.4570 1204.1038 1222.5080 1240.7308 1267.1133 1268.3578 1302.0650 1305.6386 1341.6176 1377.7256 1385.1450 1437.5415 1454.3910 1466.1897 1578.4411 1604.7794 3019.2434 3070.0638 3081.0768 3139.3218 3144.0532 3149.6827 3158.0940 3167.7369 3176.9006 3196.7310 3210.0386 3356.3209 3382.7954 4.9636 4.6686 4.1918 7.1199 5.6290 6.9905 4.7988 6.6854 8.1390 9.3213 3.6345 7.1652 7.5205 2.8276 3.1400 4.3167 3.8008 3.0766 3.7397 4.0992 3.7972 6.4783 6.4423 5.5560 2.3400 4.0194 3.8314 1.4552 3.8306 3.1409 13.5262 2.4372 1.2449 3.5330 2.0236 2.1206 2.0770 1.4123 5.5093 1.5333 5.7757 1.4112 1.6719 1.7947 3.6676 1.6257 1.2855 1.5490 2.1464 1.5632 1.8448 1.6601 1.4818 1.8547 1.0564 1.1247 2.1013 1.4869 1.4917 1.5672 1.2477 1.9205 1.3088 1.3529 1.2487 8.3528 2.2538 2.0295 1.0952 5.8165 6.9364 1.0603 1.0858 1.1047 1.0859 1.0920 1.0887 1.0929 1.0969 1.1015 1.0919 1.0998 1.0740 1.0763 0.0017 0.0020 0.0028 0.0331 0.0345 0.0872 0.0788 0.1651 0.2241 0.3378 0.1706 0.4961 0.6158 0.2724 0.3259 0.4698 0.5084 0.4354 0.5656 0.7549 0.8026 1.3866 1.6389 1.4752 0.6578 1.2027 1.2143 0.4974 1.3936 1.1709 5.1277 0.9864 0.5311 1.6638 0.9794 1.0440 1.0382 0.7290 2.8748 0.8360 3.2572 0.8069 0.9978 1.0720 2.2006 1.0034 0.8133 0.9862 1.3968 1.0716 1.3031 1.1924 1.1078 1.4577 0.8586 0.9218 1.7950 1.3093 1.3530 1.4826 1.1826 1.9183 1.3146 1.4347 1.3964 9.4422 2.7441 2.5293 1.3872 8.5382 10.5248 5.6945 6.0295 6.1785 6.3055 6.3598 6.3633 6.4222 6.4854 6.5500 6.5741 6.6773 7.1284 7.2564 0.8861 1.7394 0.3519 1.3443 1.2125 1.4682 0.1414 7.2087 1.9653 8.5299 7.6473 0.5395 16.0945 0.0715 17.2158 103.4715 14.2761 59.6248 40.6231 26.0149 6.8064 0.0203 4.7793 24.1643 33.2351 26.8180 38.7588 78.9356 34.8505 6.7953 67.5851 67.5374 0.4551 10.5771 4.7613 32.5248 12.5472 6.5303 44.7711 41.8855 1.6932 0.1213 1.0752 2.3405 0.9842 9.9766 2.9545 0.8127 27.2598 4.2580 2.7865 3.0202 13.9180 14.6374 0.1525 6.3087 7.1120 25.4084 2.4759 12.5979 9.8402 3.8167 3.4169 14.4529 7.8228 6.2923 16.8698 14.0102 19.1253 2.3284 0.3377 25.3559 5.1179 28.1452 1.2516 9.1173 10.5137 1.6169 4.2308 23.6528 2.8532 2.6769 15.0230 0.2658 16 8 8 7 7 7 6 6 6 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