Gaussian 09 GINC-KIMIK2070 CBGUSER 000101255 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.13809999999984 0 1 AuxInfo=1/0/N:14,16,13,17,12,11,15,18,10,19,9,7,6,8,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s12;s13;s14;s14;s14;s16;s2;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15132.inp" -scrdir="/scratch/" chk=000101255.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000101255 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 10 13 11 28 12 29 18 10 15 16 15 19 30 16 17 18 19 19 31 32 11 20 12 21 13 22 14 23 24 25 26 17 27 18 1.4405 1.4465 1.4131 0.9723 1.4277 0.9725 1.225 1.4611 1.3537 1.3775 1.3355 1.3935 1.0147 1.3225 1.3664 1.4005 1.3206 1.3719 1.014 1.0141 1.521 1.0968 1.516 1.0961 1.5255 1.0938 1.5222 1.0954 1.0954 1.094 1.0951 1.3644 1.0816 1.4492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 10 10 15 15 15 19 16 18 19 19 31 1 1 1 5 5 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 13 13 13 24 24 25 5 5 6 5 5 7 7 7 15 4 4 8 6 6 8 1 2 3 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 28 29 15 16 16 19 30 30 17 19 31 32 32 5 11 20 11 20 20 10 12 21 12 21 21 11 13 22 13 22 22 12 14 23 14 23 23 24 25 26 25 26 26 6 17 17 7 27 27 15 18 18 8 17 17 8 9 9 108.7998 108.0256 107.3421 128.146 126.4166 105.4373 115.915 123.5759 120.5084 104.2645 121.2422 121.46 121.1513 117.3886 109.7148 106.1651 107.5803 114.0507 106.8383 112.3261 111.8978 113.0537 108.6537 101.4753 111.2969 110.3661 109.4707 108.8054 107.8571 102.3098 113.405 114.8086 106.4251 108.3772 107.4295 112.9419 111.9611 109.4553 110.1894 111.1256 111.5804 108.6093 106.4769 108.7041 129.5157 107.1517 123.3326 112.5053 122.3832 125.1107 110.6412 128.9357 120.4231 123.823 121.5203 114.6566 124.4304 113.3977 122.1718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 28 28 28 29 29 29 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 30 30 15 15 30 30 17 17 16 16 19 19 18 18 31 31 32 32 1 1 1 5 5 5 20 20 20 2 2 2 10 10 10 21 21 21 3 3 3 11 11 11 22 22 22 1 1 1 12 12 12 23 23 23 5 5 6 6 7 7 15 15 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 5 11 20 12 14 23 10 12 21 11 13 22 1 11 20 1 11 20 6 17 6 17 7 27 7 27 5 17 5 17 8 9 8 9 5 27 15 18 4 17 6 9 6 8 6 8 2 12 21 2 12 21 2 12 21 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 24 25 26 24 25 26 24 25 26 7 18 7 18 4 8 4 8 -140.6067 -16.9225 103.5239 -7.4783 114.2677 -127.5578 -59.7654 54.0686 176.9473 -177.1756 -66.1199 59.0071 -147.1511 93.9163 -30.8127 32.894 -86.0387 149.2324 0.0929 -179.9451 -179.9447 0.0172 179.9343 0.2602 -0.029 -179.7031 179.9672 0.0107 -0.3283 179.7152 -0.0013 179.9351 -179.7156 0.2208 0.0276 179.6912 -0.0159 179.9582 -179.9452 0.0033 -0.0056 -179.9366 0.0919 -179.9701 -179.9891 -0.0511 155.0438 34.23 -83.1752 -84.027 155.1592 37.7541 37.7215 -83.0924 159.5025 -42.1412 -157.425 78.3518 77.8577 -37.4261 -161.6494 -164.0638 80.6524 -43.5708 -87.128 154.0758 29.9743 28.6393 -90.1569 145.7416 151.9227 33.1265 -90.975 59.2872 179.7235 -58.7745 176.9437 -62.62 58.8819 -57.5909 62.8454 -175.6526 -0.0012 -179.9779 179.9636 -0.013 -0.0166 -179.9664 179.9553 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8783 LenP2D= 28962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.28D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00360 0.00455 0.00739 0.01011 0.01280 0.01392 0.01483 0.01686 0.01820 0.02046 0.02067 0.02114 0.02204 0.02241 0.02673 0.03271 0.03560 0.04066 0.04377 0.04951 0.05429 0.05517 0.05556 0.05762 0.05859 0.06073 0.06203 0.06824 0.06935 0.07621 0.08045 0.08512 0.10919 0.14713 0.15501 0.15831 0.15977 0.16003 0.16017 0.16059 0.16229 0.16412 0.16795 0.17627 0.18328 0.20373 0.20596 0.23910 0.24426 0.24844 0.24917 0.25008 0.25189 0.25708 0.27585 0.29243 0.30307 0.31754 0.33536 0.34081 0.34191 0.34208 0.34271 0.34358 0.34373 0.34739 0.35769 0.35825 0.37715 0.38482 0.40979 0.41841 0.43148 0.44202 0.45245 0.45323 0.45363 0.45963 0.48002 0.49138 0.50885 0.51867 0.52762 0.53123 0.56771 0.59503 0.61211 0.62678 0.92502 RFO step: Lambda=-1.86159245D-07. 1 2 3 0.00138390 0.00000247 0.00000000 0.00000216 0.00000075 0.00000075 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 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 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 2.75805 2.83832 2.75398 1.88740 2.78628 1.86527 2.38164 2.77864 2.63127 2.68857 2.62081 2.66750 1.95442 2.52778 2.66760 2.72165 2.50226 2.61708 1.92014 1.92113 2.95156 2.09798 2.92356 2.08185 2.92195 2.08970 2.89972 2.08984 2.08348 2.08979 2.08710 2.65418 2.05055 2.79334 1.91497 1.85237 1.94587 2.19936 2.23600 1.84119 2.00102 2.11338 2.16687 1.84546 2.14738 2.15376 2.02831 2.10112 1.89944 1.85673 1.91042 1.96594 1.91615 1.91375 1.97042 1.96445 1.87376 1.78901 1.92425 1.94268 1.79846 1.98233 1.93393 1.80988 1.97026 1.96007 1.84473 1.90950 1.85053 1.98511 1.93549 1.93145 1.91104 1.93522 1.95059 1.88709 1.88062 1.89740 2.24459 1.87416 2.16439 1.95475 2.11357 2.21479 1.90904 2.28308 2.09106 2.11327 2.18797 1.98195 2.18054 2.01576 2.08688 -2.35842 -0.23589 1.83057 -0.14825 1.99575 -2.20401 -1.49035 0.52480 2.66850 3.02135 -1.31596 0.90942 2.98356 0.92901 -1.20898 -0.29992 -2.35448 1.79072 -0.11113 3.04128 -3.13700 0.01541 -3.04082 0.11240 -0.01821 3.13501 -3.12570 0.00344 -0.04799 3.08115 -0.00706 3.13379 -3.08254 0.05831 0.01300 -3.14104 -0.00282 -3.14024 3.13439 -0.00624 0.00894 -3.13188 0.00559 -3.13670 -3.13920 0.00169 2.63923 0.52142 -1.54837 -1.56437 2.60101 0.53123 0.57497 -1.54284 2.67056 -0.64989 -2.72032 1.43711 1.47201 -0.59842 -2.72418 -2.75443 1.45832 -0.66743 -1.46708 2.72101 0.53084 0.47183 -1.62326 2.46975 2.60438 0.50928 -1.68089 0.91919 3.00001 -1.16319 2.97729 -1.22507 0.89491 -1.11358 0.96724 3.08723 -0.00833 3.12962 -3.13972 -0.00177 -0.00077 3.13981 -3.13783 0.00276 0.00001 0.00004 -0.00001 0.00006 0.00003 -0.00003 0.00001 -0.00005 -0.00008 -0.00001 -0.00001 -0.00002 0.00006 -0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00007 -0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00019 -0.00023 0.00014 0.00018 -0.00039 -0.00004 0.00007 0.00009 0.00000 -0.00019 0.00006 0.00007 -0.00002 0.00012 -0.00002 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0.00024 0.00016 -0.00016 -0.00380 -0.00351 0.00034 0.00063 0.00048 0.00070 0.00073 0.00037 0.00058 0.00062 0.00028 0.00050 0.00053 0.00023 0.00021 0.00040 0.00002 0.00000 0.00020 -0.00001 -0.00003 0.00017 -0.00063 -0.00062 -0.00044 -0.00060 -0.00059 -0.00041 -0.00072 -0.00071 -0.00053 0.00059 0.00054 0.00049 0.00066 0.00061 0.00056 0.00031 0.00026 0.00021 0.00038 0.00049 -0.00005 0.00006 -0.00018 -0.00020 -0.00032 -0.00034 0.00015 0.00012 -0.00008 0.00000 0.00015 -0.00003 0.00000 -0.00017 -0.00005 0.00007 -0.00003 -0.00006 0.00007 -0.00007 0.00006 -0.00002 0.00001 0.00005 -0.00001 0.00001 0.00007 0.00000 -0.00015 -0.00002 -0.00010 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00008 -0.00008 -0.00030 -0.00022 0.00025 -0.00022 -0.00006 0.00001 -0.00015 0.00016 0.00000 -0.00001 -0.00001 -0.00011 0.00013 -0.00011 -0.00021 -0.00002 0.00012 0.00022 -0.00002 0.00015 -0.00017 0.00005 -0.00012 0.00003 0.00006 -0.00026 0.00001 -0.00007 0.00012 0.00008 0.00011 0.00005 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-0.00015 0.00056 -0.00190 -0.00119 -0.00069 0.00005 0.00114 0.00188 0.00007 0.00002 -0.00005 -0.00080 0.00048 0.00052 0.00014 -0.00063 -0.00694 -0.00624 0.00046 0.00116 0.00131 0.00173 0.00174 0.00100 0.00142 0.00143 0.00127 0.00169 0.00169 -0.00009 -0.00006 -0.00011 -0.00027 -0.00024 -0.00030 -0.00031 -0.00028 -0.00033 -0.00104 -0.00084 -0.00072 -0.00123 -0.00103 -0.00091 -0.00113 -0.00093 -0.00081 0.00067 0.00059 0.00056 0.00069 0.00062 0.00059 0.00042 0.00034 0.00031 0.00002 0.00067 -0.00056 0.00009 0.00023 0.00019 -0.00058 -0.00062 2.75801 2.83820 2.75404 1.88759 2.78603 1.86521 2.38171 2.77856 2.63122 2.68845 2.62085 2.66752 1.95447 2.52783 2.66763 2.72157 2.50220 2.61714 1.92010 1.92117 2.95167 2.09797 2.92368 2.08181 2.92211 2.08967 2.89963 2.08987 2.08347 2.08983 2.08704 2.65417 2.05054 2.79324 1.91497 1.85186 1.94609 2.19957 2.23587 1.84123 2.00090 2.11313 2.16713 1.84545 2.14748 2.15387 2.02799 2.10132 1.89927 1.85647 1.91061 1.96606 1.91633 1.91369 1.97050 1.96419 1.87403 1.78877 1.92430 1.94277 1.79827 1.98236 1.93398 1.80990 1.97033 1.96007 1.84487 1.90923 1.85084 1.98516 1.93523 1.93149 1.91119 1.93520 1.95053 1.88696 1.88066 1.89742 2.24447 1.87417 2.16450 1.95475 2.11364 2.21472 1.90901 2.28316 2.09101 2.11325 2.18800 1.98193 2.18053 2.01585 2.08681 -2.36093 -0.23850 1.82782 -0.14583 1.99817 -2.20151 -1.49032 0.52441 2.66823 3.01955 -1.31782 0.90762 2.98240 0.92821 -1.20990 -0.29972 -2.35391 1.79116 -0.10940 3.04240 -3.13636 0.01543 -3.04203 0.11123 -0.01826 3.13500 -3.12585 0.00400 -0.04989 3.07996 -0.00775 3.13384 -3.08140 0.06019 0.01307 -3.14102 -0.00287 -3.14103 3.13487 -0.00572 0.00908 -3.13251 -0.00135 3.14024 -3.13873 0.00286 2.64054 0.52315 -1.54663 -1.56336 2.60243 0.53266 0.57624 -1.54116 2.67226 -0.64998 -2.72038 1.43699 1.47173 -0.59867 -2.72448 -2.75474 1.45804 -0.66776 -1.46812 2.72018 0.53012 0.47060 -1.62429 2.46884 2.60324 0.50835 -1.68170 0.91986 3.00060 -1.16263 2.97798 -1.22446 0.89550 -1.11316 0.96759 3.08754 -0.00831 3.13029 -3.14028 -0.00168 -0.00054 3.14000 -3.13840 0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000020 0.006343 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.829573e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 10 13 11 28 12 29 18 10 15 16 15 19 30 16 17 18 19 19 31 32 11 20 12 21 13 22 14 23 24 25 26 17 27 18 1.4595 1.502 1.4573 0.9988 1.4744 0.9871 1.2603 1.4704 1.3924 1.4227 1.3869 1.4116 1.0342 1.3376 1.4116 1.4402 1.3241 1.3849 1.0161 1.0166 1.5619 1.1102 1.5471 1.1017 1.5462 1.1058 1.5345 1.1059 1.1025 1.1059 1.1044 1.4045 1.0851 1.4782 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 10 11 12 10 10 15 15 15 19 16 18 19 19 31 1 1 1 5 5 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 13 13 13 24 24 25 5 5 6 5 5 7 7 7 15 4 4 8 6 6 8 1 2 3 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 28 29 15 16 16 19 30 30 17 19 31 32 32 5 11 20 11 20 20 10 12 21 12 21 21 11 13 22 13 22 22 12 14 23 14 23 23 24 25 26 25 26 26 6 17 17 7 27 27 15 18 18 8 17 17 8 9 9 109.7196 106.1331 111.4904 126.0138 128.1131 105.4924 114.65 121.0875 124.1525 105.7373 123.036 123.4012 116.2135 120.3851 108.8302 106.3826 109.4592 112.6399 109.7874 109.65 112.8968 112.5545 107.3588 102.5027 110.2514 111.3075 103.0442 113.5791 110.8062 103.6986 112.8874 112.3037 105.6951 109.406 106.0275 113.7387 110.8951 110.6638 109.4945 110.8799 111.7603 108.1225 107.7518 108.7131 128.6054 107.3813 124.0103 111.9991 121.0988 126.8982 109.3799 130.8109 119.8087 121.0812 125.3613 113.5575 124.9358 115.4945 119.5696 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 10 10 10 28 28 28 29 29 29 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 30 30 15 15 30 30 17 17 16 16 19 19 18 18 31 31 32 32 1 1 1 5 5 5 20 20 20 2 2 2 10 10 10 21 21 21 3 3 3 11 11 11 22 22 22 1 1 1 12 12 12 23 23 23 5 5 6 6 7 7 15 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 5 11 20 12 14 23 10 12 21 11 13 22 1 11 20 1 11 20 6 17 6 17 7 27 7 27 5 17 5 17 8 9 8 9 5 27 15 18 4 17 6 9 6 8 6 8 2 12 21 2 12 21 2 12 21 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 24 25 26 24 25 26 24 25 26 7 18 7 18 4 8 4 -135.1276 -13.5152 104.8838 -8.4944 114.3482 -126.2806 -85.391 30.0689 152.8936 173.1106 -75.3987 52.1058 170.9454 53.2282 -69.2695 -17.1843 -134.9016 102.6007 -6.3672 174.2526 -179.7371 0.8828 -174.2261 6.4399 -1.0432 179.6228 -179.0895 0.1969 -2.7496 176.5368 -0.4043 179.5531 -176.6165 3.3409 0.7448 -179.9683 -0.1615 -179.9222 179.5873 -0.3578 0.5121 -179.4437 0.3204 180.2802 -179.8628 0.0971 151.2165 29.875 -88.7148 -89.6317 149.0268 30.437 32.9432 -88.3983 153.0119 -37.236 -155.8629 82.3403 84.3398 -34.2871 -156.084 -157.8173 83.5558 -38.241 -84.0575 155.9025 30.4148 27.034 -93.006 141.5064 149.2197 29.1798 -96.3079 52.6658 171.8881 -66.6458 170.5862 -70.1915 51.2745 -63.8033 55.419 176.8851 -0.4771 179.3142 -179.8927 -0.1014 -0.0444 179.898 -179.7843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13809999999984 AuxInfo=1/0/N:14,16,13,17,12,11,15,18,10,19,9,7,6,8,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s12;s13;s14;s14;s14;s16;s2;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594552 0.000000 3.049303 2.717548 0.000000 6.753453 6.867180 8.742835 0.000000 2.372781 3.181730 4.345218 4.521317 0.000000 4.368898 3.591240 5.296116 4.059910 2.432403 0.000000 4.129931 5.111848 6.517843 2.948431 2.245268 3.519838 0.000000 6.317901 5.710201 7.654120 2.317748 4.062351 2.401374 3.717537 0.000000 6.595240 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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|31 H 1S|2S|32 H 1S|2S 1.13233 0.85933 0.94375 0.91445 0.96589 1.22727 1.24361 0.15912 0.39137 0.39856 1.13226 0.85950 0.94306 0.90424 1.30739 0.98273 1.18172 0.50195 0.20628 0.38938 1.13223 0.85957 0.93565 0.90933 1.09449 1.13892 1.24461 0.31994 0.39052 0.43302 1.13246 0.85921 0.97352 0.84328 1.22839 1.17168 0.99909 0.33869 0.30167 0.34973 1.15911 0.83096 0.83224 0.66392 0.97675 1.00767 1.15108 0.05032 0.06578 0.40515 1.15896 0.83125 0.82402 0.68254 0.98738 1.00072 1.20021 0.12014 0.14330 0.45337 1.15979 0.83023 0.89323 0.75160 0.94937 1.10640 0.86867 -0.07039 0.22677 0.26700 1.15961 0.83048 0.87728 0.69555 1.11471 0.93281 0.93291 0.26625 -0.09165 0.30086 1.15902 0.83140 0.81764 0.72502 1.00009 0.95503 1.21460 0.21301 0.16826 0.53649 1.17440 0.81402 0.75310 0.55899 0.78937 0.86458 0.90392 -0.00587 0.15914 0.10109 1.17431 0.81399 0.74588 0.52539 0.87354 0.81536 0.91674 0.02384 0.12564 0.16660 1.17433 0.81403 0.74623 0.54447 0.93870 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-9.8730 -8.4404 -23.5790 -11.4340 -5110.5609 -1357.2493 -331.4250 -216.0965 1.6934 -215.5771 -22.5604 -19.5042 -5.6170 -1055.3134 -920.5156 -329.4046 -22.7905 21.7215 19.5567 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 0 254.13809999999984 AuxInfo=1/0/N:14,16,13,17,12,11,15,18,10,19,9,7,6,8,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s12;s13;s14;s14;s14;s16;s2;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675952 0.000000 3.158454 2.596985 0.000000 6.993640 6.889798 8.862005 0.000000 2.382751 3.298970 4.410112 4.688779 0.000000 4.514363 2.822447 5.117219 4.177256 2.504407 0.000000 4.173021 5.440926 6.678044 3.130408 2.288937 3.629367 0.000000 6.475290 5.212351 7.531959 2.353038 4.131260 2.426243 3.816333 0.000000 6.830495 4.288090 6.836589 4.693885 4.858402 2.365031 5.534042 2.341190 0.000000 1.459495 2.516864 2.979238 6.107556 1.470393 3.126645 3.707870 5.243555 5.411299 0.000000 2.419829 1.457341 2.365820 6.716547 2.523824 3.163805 4.726146 5.469192 5.125991 1.561900 0.000000 2.429663 2.499378 1.474434 8.154040 3.701816 4.700737 5.870288 7.011505 6.599561 2.424711 1.547082 0.000000 1.501974 3.724275 2.527590 8.147756 3.561283 5.305047 5.448593 7.430840 7.471779 2.421853 2.432548 1.546232 0.000000 2.478319 4.693407 3.853269 8.348115 4.167405 5.979509 5.648276 7.866649 8.112289 3.448660 3.294880 2.579868 1.534468 0.000000 3.724001 3.388529 5.189824 3.672896 1.392409 1.386875 2.298096 2.753868 3.604253 2.551177 3.123580 4.573470 4.763203 5.319278 0.000000 2.856015 4.706838 5.545158 4.373511 1.422730 3.603335 1.337645 4.567046 5.833143 2.601655 3.782896 4.736844 4.176185 4.481031 2.240819 0.000000 4.582671 4.783798 6.503293 2.435091 2.253876 2.464798 1.411631 2.441517 4.148290 3.680702 4.412176 5.793694 5.748211 6.092394 1.404533 2.192325 0.000000 6.020530 5.639802 7.668896 1.260307 3.653606 2.918111 2.627776 1.440235 3.690055 5.006892 5.537562 7.010495 7.125707 7.438848 2.494362 3.647009 1.478174 0.000000 5.873736 4.034175 6.462114 3.564423 3.703004 1.411582 4.154350 1.324139 1.384897 4.516033 4.516810 6.057925 6.685723 7.260350 2.355629 4.531268 2.763775 2.430424 0.000000 2.107669 2.607835 2.894537 6.439773 2.121290 3.297358 4.218625 5.446043 5.430685 1.110206 2.199615 2.905132 3.051674 4.324471 2.937478 3.205731 4.090332 5.322216 4.647379 0.000000 2.917102 2.072567 3.323572 6.320564 2.605295 3.101357 4.498099 5.156936 4.970635 2.201002 1.101668 2.201313 2.883864 3.230265 3.012622 3.716116 4.150406 5.192694 4.311187 3.074710 0.000000 3.362578 2.985928 2.134270 8.746757 4.522581 5.292997 6.596805 7.541323 6.996124 3.400563 2.224195 1.105823 2.216194 2.680576 5.276488 5.528305 6.472534 7.612146 6.564978 3.965265 2.470062 0.000000 2.096699 4.447324 2.624634 9.045942 4.398038 6.187462 6.246390 8.355133 8.348238 3.167745 3.328655 2.198543 1.105897 2.185237 5.650009 4.926301 6.627563 8.034302 7.590222 3.507546 3.930733 2.813825 0.000000 2.658604 5.543209 4.672797 8.419226 4.404164 6.511315 5.540605 8.232130 8.741441 3.879871 4.103110 3.515825 2.167795 1.102533 5.651309 4.374879 6.227410 7.621858 7.766740 4.727201 4.045813 3.756091 2.541191 0.000000 3.444735 5.235282 4.093164 9.363361 5.201116 6.835657 6.734025 8.785641 8.859917 4.370094 3.958164 2.930487 2.187954 1.105869 6.298746 5.581920 7.127161 8.436700 8.110803 5.171653 3.893958 2.667488 2.510339 1.788023 0.000000 2.806246 4.452063 4.238376 7.653232 3.835247 5.438104 5.174610 7.171281 7.475882 3.408157 3.068167 2.797371 2.197943 1.104445 4.805560 4.166921 5.512816 6.765867 6.619526 4.433023 2.644554 2.769045 3.113011 1.782668 1.796233 0.000000 2.588142 5.275243 5.626341 5.299600 2.190072 4.594351 2.170179 5.649425 6.875885 2.902048 4.165385 4.795867 3.901506 4.099189 3.271679 1.085105 3.253250 4.680783 5.596529 3.509586 4.174471 5.595405 4.505153 3.756578 5.197328 3.980245 0.000000 3.857010 0.998770 1.979328 7.727028 3.929066 3.643530 6.153754 6.043720 4.996510 2.873413 1.982497 2.451544 3.759670 4.927224 4.174347 5.311949 5.577869 6.475617 4.841604 2.676098 2.842620 2.987568 4.259326 5.786965 5.364448 4.893208 5.765742 0.000000 3.765922 3.518084 0.987060 9.820487 5.306052 6.100293 7.544173 8.515009 7.777014 3.855343 3.261706 2.052941 2.867128 4.082146 6.152015 6.359503 7.444701 8.636951 7.439732 3.769718 4.130051 2.390302 2.642304 4.882159 4.086856 4.630700 6.327177 2.838622 0.000000 4.334383 1.885099 4.322260 5.210267 2.797427 1.034237 4.410101 3.366145 2.618830 2.903425 2.580581 4.055223 4.904527 5.709123 2.115258 4.113857 3.394674 3.951286 2.168269 2.979152 2.709585 4.608617 5.740828 6.373644 6.462911 5.249407 4.986562 2.685329 5.292338 0.000000 6.755448 3.775140 6.305434 5.621689 5.045381 2.587132 6.093347 3.278383 1.016095 5.321451 4.834769 6.207773 7.244433 7.973570 3.959366 6.189648 4.769539 4.543041 2.121249 5.268369 4.789034 6.550914 8.072226 8.695968 8.637551 7.399648 7.176666 4.379218 7.204316 2.421237 0.000000 7.782763 5.295166 7.849905 4.734510 5.719692 3.277276 6.113192 2.498907 1.016619 6.376399 6.120010 7.599683 8.454059 9.041869 4.398399 6.576518 4.702020 3.938531 2.048231 6.398401 5.904668 7.967239 9.345186 9.647920 9.794967 8.359431 7.644306 5.995167 8.786341 3.628203 1.763787 0.000000 0.7049355 0.2444714 0.1921814 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8795 LenP2D= 28926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.39D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -961.864024001663 -960.835195859993 1.028828141670 -961.862246576656 -1.027050716663 -962.212545430359 -0.350298853703 -962.262313261855 -0.049767831496 -962.280375618288 -0.018062356433 -962.284136728313 -0.003761110026 -962.284655124259 -0.000518395945 -962.284726578490 -0.000071454231 -962.284743612314 -0.000017033824 -962.284480017407 0.000263594907 -962.284479829729 0.000000187679 -962.284480778516 -0.000000948788 -962.284480805179 -0.000000026663 -962.284480910427 -0.000000105247 -962.284480914072 -0.000000003645 -962.284480914442 -0.000000000370 -962.284480914510 -0.000000000068 -962.284480914455 0.000000000055 -962.284480914 19 9.597350584619e+02 -5.281159065670e+03 1.843920238346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94976682e+00 3.33556874e+00 -8.41570803e-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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017781347 -0.009206554 -0.015513483 -0.018617139 0.006567651 0.023762817 -0.017001592 0.027829943 -0.006297658 -0.044987295 -0.034471506 0.009564355 0.034244902 0.009163326 -0.006354299 -0.002511886 0.039985095 -0.007807406 0.001702290 -0.027607298 0.004564982 -0.007631592 0.026255975 -0.003383825 -0.003738712 0.014549274 -0.002411199 -0.018616569 -0.010979307 -0.010020645 0.006104680 0.004592054 -0.000032144 0.017825007 -0.014505425 0.003625356 0.020381036 -0.017817545 0.012017206 0.001630526 -0.005408542 -0.001026059 0.011022117 -0.003269820 -0.001242096 0.020698164 -0.033772966 0.007174539 -0.026899080 -0.000163035 0.002502448 0.023473559 0.005837939 -0.003122304 -0.013946439 -0.000978829 0.001271733 -0.001103085 0.012895525 -0.001213372 -0.002734103 0.000065342 0.002745993 0.002904036 -0.008340821 0.008144416 0.004900874 0.003296899 -0.005030727 0.001126123 -0.003614138 -0.003829738 0.007030153 -0.000531596 0.002684203 -0.003306710 -0.000224037 0.005957307 0.002797997 -0.001111352 -0.002222435 0.008639913 0.015347543 -0.009528943 0.011681290 0.006323621 -0.007030676 0.004624318 0.002385356 0.001052125 0.001166075 0.002704084 -0.000309822 -0.003077513 -0.005796857 0.001309351 0.044987295 0.013439421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.324599534309 -962.324620735562 -0.000021201253 -962.324620100885 0.000000634678 -962.324621110449 -0.000001009565 -962.324621128756 -0.000000018307 -962.324621160115 -0.000000031359 -962.324621161039 -0.000000000923 -962.324621161147 -0.000000000109 -962.324621161176 -0.000000000029 -962.324621161 9 9.581427098900e+02 -5.250533357017e+03 1.829893111387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.828971 -18.817917 -18.807960 -18.696945 -14.073172 -14.055263 -14.022768 -13.988102 -13.965842 -10.030286 -10.018833 -10.014932 -10.009539 -10.001084 -9.985873 -9.970457 -9.953769 -9.926332 -9.917686 -1.014906 -0.986809 -0.977596 -0.954178 -0.920722 -0.899545 -0.840946 -0.822674 -0.792030 -0.762113 -0.730108 -0.690006 -0.660185 -0.609721 -0.596125 -0.592534 -0.581760 -0.555650 -0.543866 -0.525048 -0.516126 -0.510683 -0.483707 -0.467431 -0.453441 -0.450079 -0.442066 -0.429695 -0.424744 -0.414484 -0.406779 -0.398799 -0.388959 -0.384649 -0.370202 -0.360090 -0.348751 -0.343189 -0.332590 -0.317681 -0.315224 -0.289392 -0.279907 -0.277665 -0.256061 -0.237997 -0.211605 -0.201113 -0.200333 -0.181267 -0.163755 -0.034907 -0.032535 -0.021768 -0.001106 0.004775 0.023798 0.043734 0.045879 0.056472 0.071223 0.077612 0.081914 0.093222 0.104138 0.105794 0.113713 0.120027 0.122802 0.126026 0.134637 0.137750 0.149997 0.156759 0.159084 0.166820 0.173514 0.182354 0.197155 0.206471 0.218120 0.224055 0.234819 0.237655 0.245435 0.248390 0.256137 0.260006 0.281280 0.292538 0.298791 0.299312 0.310737 0.317832 0.321691 0.327724 0.333840 0.341584 0.348240 0.356341 0.365707 0.374178 0.382462 0.389284 0.395075 0.405482 0.413044 0.425145 0.432941 0.446163 0.453244 0.460054 0.469799 0.481001 0.484480 0.509117 0.515646 0.534790 0.544168 0.557603 0.568607 0.586874 0.598076 0.605578 0.636389 0.640291 0.658096 0.683698 0.693071 0.716535 0.731638 0.748330 0.756534 0.764003 0.790537 0.792942 0.798396 0.815665 0.828049 0.835714 0.843214 0.864745 0.877916 0.897436 0.909209 0.913552 0.924292 0.937663 0.943725 0.953770 0.964858 0.975387 1.004036 1.027591 1.040003 1.049415 1.068395 1.075467 1.085240 1.105872 1.123352 1.135802 1.156157 1.192111 1.220868 1.242570 1.245775 1.296301 1.313942 1.344517 1.424428 1.449844 1.475910 1.534571 1.633014 1.731758 1.762892 1.778112 22.334804 22.399781 22.430149 22.482132 22.502610 22.523832 22.574715 22.586987 22.601553 22.709793 31.441124 31.482305 31.503744 31.551937 31.569248 41.443699 41.481562 41.532768 41.610134 29.118462 29.118003 29.116911 29.117265 22.044111 22.044235 22.046332 22.046970 22.045566 15.959658 15.959538 15.958440 15.957470 15.959427 15.953769 15.957535 15.955477 15.956079 15.952461 2.274139 2.416247 2.635548 1.935617 1.948643 2.511848 2.009632 2.030688 2.092054 1.790010 1.759651 1.850554 1.674943 1.711800 1.607421 1.764742 1.686261 1.596058 1.390044 1.663253 1.587654 1.496403 1.686623 1.499495 1.617905 1.461501 1.622007 1.594326 1.485252 1.663704 1.249035 1.640686 1.421786 1.467043 1.355109 1.566046 1.925853 2.094373 1.958756 1.510169 2.419355 2.237352 1.924911 1.936354 2.239269 1.831880 1.960277 2.001990 1.805058 1.801076 2.393247 1.944835 1.906458 1.962056 1.936324 1.893906 1.993030 1.758588 1.605706 1.335127 1.670769 1.569731 1.471551 1.539019 1.590240 1.647855 2.020364 1.889152 1.945140 2.063845 1.525107 1.720404 1.798920 1.679106 1.950345 1.519106 1.898353 1.779375 2.201864 1.966542 1.680645 1.850875 1.579468 1.693910 1.818491 1.830827 1.586419 1.358214 1.404609 1.585872 1.658250 1.729172 2.139193 1.930023 1.726462 1.617579 1.814957 2.469632 1.682768 2.400621 2.298359 1.491970 1.897783 2.249455 2.404670 1.654388 1.813733 1.947030 2.667516 2.152946 2.494207 1.763428 2.607129 1.957271 2.193445 2.288417 2.498003 2.091545 2.204178 2.886933 3.188227 2.595009 2.656946 2.390769 2.399646 2.199638 2.133147 2.248241 2.162015 2.438708 2.472411 2.577530 2.581966 2.646466 2.716382 2.720350 2.662927 2.893435 2.726511 2.721980 2.625514 2.605997 2.810982 2.821987 2.871095 2.806060 3.146867 2.779627 2.908989 2.940714 2.774760 2.903338 2.925868 2.784778 2.791437 2.738870 2.700248 2.748017 2.823822 2.942066 2.936617 2.671418 3.028020 2.754149 3.047240 2.820862 3.010611 2.988589 3.506310 3.225388 3.893790 3.899511 3.938378 4.227548 4.894388 4.961485 5.183688 5.215812 57.405948 57.412399 57.404720 57.411544 57.397972 57.398861 57.395544 57.375447 57.387780 57.396071 80.072254 80.074918 80.071222 80.071366 80.068540 105.850305 105.844821 105.843375 105.842797 9.581427098900D+02 PT5212.400S 2017-07-28T03:30:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.235687 -0.408516 -0.458287 -0.197712 -0.142982 -0.401888 0.017327 -0.018801 -0.620571 -0.112740 -0.181307 -0.178512 -0.072745 -0.699988 0.377140 -0.280945 -0.222440 0.001884 0.154725 0.231258 0.310657 0.257045 0.242961 0.250609 0.218484 0.225394 0.278099 0.352568 0.363967 0.298821 0.298474 0.353706 0.00000 -14.05526 -14.02277 -13.98810 -13.96584 -10.03029 -10.01883 -10.01493 -10.00954 -10.00108 -9.98587 -9.97046 -9.95377 -9.92633 -9.91769 -1.01491 -0.98681 -0.97760 -0.95418 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32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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1.02005 0.30766 0.34612 0.37126 1.15920 0.83095 0.82907 0.70517 0.96793 0.98602 1.13717 0.09214 0.11385 0.39854 1.15905 0.83121 0.81973 0.73640 0.99524 0.98626 1.16640 0.15858 0.16034 0.44159 1.15987 0.83019 0.89495 0.77909 0.94998 1.07875 0.85995 -0.02058 0.24009 0.26027 1.15967 0.83045 0.87719 0.71496 1.08705 0.92926 0.94084 0.23788 -0.03581 0.32365 1.15904 0.83139 0.81783 0.72858 1.00429 0.95283 1.20244 0.22127 0.17938 0.52923 1.17446 0.81408 0.75083 0.55938 0.74597 0.82181 0.95914 0.00824 0.07247 0.12620 1.17442 0.81399 0.74396 0.56071 0.87485 0.74733 0.93675 0.05912 0.04807 0.20372 1.17445 0.81401 0.74327 0.59680 0.88914 0.81756 0.84053 0.13415 0.06483 0.10838 1.17451 0.81402 0.74934 0.54371 0.80065 0.86456 0.86501 0.09027 0.02164 0.10887 1.17422 0.81434 0.72701 0.68846 0.92645 0.90863 0.88626 0.20693 0.19449 0.16093 1.17422 0.81414 0.76199 0.19449 0.86702 0.86788 0.87377 -0.04662 -0.05611 0.18962 1.17441 0.81420 0.77736 0.43941 0.91302 0.80594 0.84972 0.11490 0.11676 0.22244 1.17426 0.81402 0.75133 0.44611 0.91704 0.83008 0.87549 -0.02115 0.13294 0.22801 1.17451 0.81405 0.78801 0.27138 0.89088 0.84458 0.76020 0.16670 0.09092 0.18785 1.17443 0.81440 0.78217 0.16997 0.84337 0.87844 0.80842 0.21007 -0.00678 0.17314 0.51157 0.23109 0.51367 0.19218 0.51393 0.23475 0.51518 0.24223 0.50631 0.23880 0.50729 0.27750 0.50889 0.26097 0.50898 0.20722 0.46141 0.14360 0.48025 0.14588 0.46731 0.15782 0.49366 0.19679 0.48427 0.16522 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.272651 -0.491530 -0.497600 -0.220299 -0.220052 -0.454795 -0.032556 -0.065144 -0.626279 -0.032590 -0.162921 -0.183121 -0.032576 -0.687721 0.359596 -0.228170 -0.148121 0.010911 0.152373 0.257334 0.294157 0.251322 0.242588 0.254891 0.215212 0.230141 0.283804 0.394990 0.373869 0.374875 0.309551 0.350511 0.00000 5.99417397e+00 3.36799939e+00 5.03267952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 15.2357 8.5606 1.2792 17.5227 -116.1182 -107.7185 -110.9529 -18.7597 1.7357 -2.3028 -4.5217 3.8780 0.6436 -18.7597 1.7357 -2.3028 323.6237 91.0347 40.7466 15.2393 114.9330 20.7788 -5.8273 3.7418 21.3731 -13.3437 -4950.0998 -1509.7222 -360.2968 -173.0469 33.0842 -221.4360 -80.3177 59.0040 -100.4204 -1036.2190 -889.2166 -342.2747 -35.6623 -47.1523 3.5366 0 -962.3246212 8.965E-9 4.247E-5 -3.3617544,2.8832179,0.4785365,-13.947387,1.2904665,-1.7120889 C01 [X(C10H13N5O4)] 5.994174 3.3679994 0.503268 @ -0.000014318 -0.000033249 -0.000007495 -0.000063890 -0.000009360 0.000051451 0.000024040 0.000006299 -0.000046489 -0.000012570 -0.000007594 -0.000004216 -0.000033000 0.000098690 -0.000011352 -0.000065372 0.000038443 -0.000108817 0.000068850 -0.000021980 0.000020526 0.000020716 -0.000000246 -0.000006924 0.000013290 0.000108025 -0.000070736 -0.000076473 -0.000055186 -0.000058418 -0.000004122 0.000057026 0.000064731 -0.000016950 -0.000078406 0.000049585 0.000030235 0.000077223 0.000024793 -0.000061308 0.000008124 -0.000025320 0.000008912 -0.000104632 0.000050847 -0.000037949 -0.000004005 -0.000044664 -0.000065294 0.000067128 0.000055324 0.000080891 -0.000001733 0.000013579 0.000001694 -0.000092003 0.000013721 0.000035558 -0.000019181 0.000014011 0.000014635 -0.000003858 -0.000018883 0.000015919 0.000019668 -0.000039076 -0.000000700 -0.000006511 0.000013261 0.000015871 0.000011045 0.000017460 0.000014827 0.000001951 0.000007944 0.000028723 -0.000002012 -0.000013910 0.000004274 0.000005883 -0.000001471 0.000057117 0.000003687 -0.000040858 -0.000030699 0.000014502 0.000016930 0.000073648 -0.000004143 0.000045290 0.000001392 -0.000031840 0.000035269 -0.000027946 -0.000041754 0.000003906 254.13809999999984 AuxInfo=1/0/N:14,16,13,17,12,11,15,18,10,19,9,7,6,8,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s12;s13;s14;s14;s14;s16;s2;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000101255 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H13N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:14,16,13,17,12,11,15,18,10,19,9,7,6,8,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s12;s13;s14;s14;s14;s16;s2;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4479.inp" -scrdir="/scratch/" chk=000101255-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 000101255 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 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| 0.000298 0.000078 0.094358 0.030286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.963878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.1728501538 216 508 216 70 70 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 32 32 32 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 0 254.13809999999984 AuxInfo=1/0/N:14,16,13,17,12,11,15,18,10,19,9,7,6,8,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s12;s13;s14;s14;s14;s16;s2;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675952 0.000000 3.158455 2.596986 0.000000 6.993640 6.889798 8.862006 0.000000 2.382751 3.298970 4.410113 4.688779 0.000000 4.514364 2.822447 5.117220 4.177256 2.504407 0.000000 4.173021 5.440926 6.678045 3.130408 2.288937 3.629368 0.000000 6.475290 5.212351 7.531959 2.353039 4.131260 2.426243 3.816333 0.000000 6.830496 4.288090 6.836589 4.693886 4.858403 2.365031 5.534043 2.341190 0.000000 1.459495 2.516864 2.979239 6.107556 1.470392 3.126645 3.707870 5.243555 5.411299 0.000000 2.419830 1.457341 2.365820 6.716547 2.523824 3.163805 4.726147 5.469192 5.125992 1.561900 0.000000 2.429664 2.499378 1.474434 8.154040 3.701816 4.700737 5.870288 7.011505 6.599561 2.424711 1.547082 0.000000 1.501974 3.724275 2.527590 8.147756 3.561283 5.305047 5.448593 7.430840 7.471779 2.421853 2.432547 1.546232 0.000000 2.478319 4.693408 3.853269 8.348115 4.167405 5.979509 5.648277 7.866649 8.112289 3.448659 3.294880 2.579867 1.534468 0.000000 3.724000 3.388529 5.189824 3.672897 1.392408 1.386875 2.298096 2.753868 3.604254 2.551176 3.123580 4.573470 4.763202 5.319278 0.000000 2.856015 4.706838 5.545158 4.373511 1.422730 3.603336 1.337645 4.567047 5.833144 2.601655 3.782897 4.736844 4.176185 4.481031 2.240819 0.000000 4.582671 4.783798 6.503294 2.435091 2.253876 2.464798 1.411631 2.441517 4.148291 3.680702 4.412177 5.793694 5.748211 6.092394 1.404533 2.192325 0.000000 6.020529 5.639802 7.668897 1.260307 3.653606 2.918111 2.627776 1.440235 3.690055 5.006892 5.537563 7.010495 7.125707 7.438848 2.494362 3.647009 1.478174 0.000000 5.873736 4.034175 6.462115 3.564423 3.703004 1.411582 4.154351 1.324139 1.384897 4.516033 4.516811 6.057925 6.685723 7.260351 2.355629 4.531268 2.763775 2.430424 0.000000 2.107669 2.607835 2.894537 6.439773 2.121290 3.297359 4.218625 5.446043 5.430685 1.110207 2.199615 2.905132 3.051674 4.324472 2.937477 3.205731 4.090332 5.322216 4.647379 0.000000 2.917102 2.072568 3.323572 6.320564 2.605295 3.101358 4.498099 5.156936 4.970636 2.201001 1.101668 2.201313 2.883864 3.230265 3.012621 3.716116 4.150406 5.192694 4.311187 3.074710 0.000000 3.362579 2.985928 2.134269 8.746758 4.522581 5.292998 6.596806 7.541323 6.996125 3.400563 2.224195 1.105823 2.216194 2.680576 5.276488 5.528305 6.472535 7.612147 6.564978 3.965266 2.470063 0.000000 2.096700 4.447325 2.624634 9.045942 4.398038 6.187463 6.246391 8.355134 8.348239 3.167745 3.328655 2.198544 1.105897 2.185237 5.650009 4.926301 6.627563 8.034303 7.590222 3.507546 3.930733 2.813825 0.000000 2.658604 5.543209 4.672797 8.419226 4.404164 6.511315 5.540605 8.232131 8.741442 3.879871 4.103110 3.515825 2.167795 1.102533 5.651309 4.374879 6.227410 7.621858 7.766740 4.727202 4.045813 3.756091 2.541191 0.000000 3.444735 5.235283 4.093165 9.363361 5.201116 6.835658 6.734025 8.785641 8.859918 4.370094 3.958164 2.930487 2.187954 1.105869 6.298746 5.581920 7.127162 8.436700 8.110804 5.171654 3.893958 2.667489 2.510339 1.788023 0.000000 2.806246 4.452063 4.238376 7.653231 3.835246 5.438104 5.174609 7.171281 7.475882 3.408156 3.068166 2.797370 2.197942 1.104445 4.805559 4.166920 5.512816 6.765866 6.619526 4.433023 2.644554 2.769045 3.113011 1.782669 1.796233 0.000000 2.588142 5.275243 5.626341 5.299601 2.190073 4.594352 2.170179 5.649425 6.875886 2.902048 4.165386 4.795867 3.901506 4.099190 3.271679 1.085105 3.253250 4.680783 5.596530 3.509587 4.174470 5.595406 4.505154 3.756578 5.197328 3.980244 0.000000 3.857009 0.998770 1.979328 7.727028 3.929066 3.643530 6.153754 6.043720 4.996510 2.873413 1.982496 2.451543 3.759670 4.927224 4.174346 5.311948 5.577869 6.475617 4.841604 2.676098 2.842621 2.987568 4.259325 5.786965 5.364449 4.893208 5.765742 0.000000 3.765922 3.518084 0.987059 9.820487 5.306051 6.100293 7.544173 8.515008 7.777014 3.855343 3.261705 2.052941 2.867127 4.082145 6.152014 6.359503 7.444701 8.636951 7.439732 3.769718 4.130050 2.390301 2.642304 4.882158 4.086856 4.630699 6.327177 2.838622 0.000000 4.334382 1.885099 4.322260 5.210268 2.797427 1.034237 4.410101 3.366145 2.618831 2.903424 2.580581 4.055222 4.904526 5.709122 2.115257 4.113856 3.394675 3.951286 2.168269 2.979152 2.709585 4.608617 5.740827 6.373644 6.462911 5.249406 4.986562 2.685329 5.292338 0.000000 6.755448 3.775140 6.305434 5.621689 5.045381 2.587132 6.093348 3.278382 1.016095 5.321451 4.834769 6.207773 7.244432 7.973570 3.959366 6.189648 4.769539 4.543041 2.121249 5.268369 4.789034 6.550915 8.072227 8.695968 8.637552 7.399648 7.176666 4.379219 7.204315 2.421237 0.000000 7.782762 5.295166 7.849905 4.734510 5.719692 3.277275 6.113192 2.498907 1.016619 6.376399 6.120010 7.599682 8.454059 9.041869 4.398399 6.576517 4.702020 3.938531 2.048231 6.398401 5.904668 7.967239 9.345186 9.647921 9.794967 8.359430 7.644306 5.995167 8.786341 3.628203 1.763787 0.000000 C10H13N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:14,16,13,17,12,11,15,18,10,19,9,7,6,8,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s12;s13;s14;s14;s14;s16;s2;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7049354 0.2444714 0.1921814 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= 9870 NPrTT= 51159 LenC2= 8795 LenP2D= 28926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.39D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -961.937619916785 -960.957758204586 0.979861712199 -961.846024595493 -0.888266390907 -962.278275049702 -0.432250454209 -962.307435487997 -0.029160438295 -962.320450807598 -0.013015319601 -962.323697626917 -0.003246819319 -962.324226432373 -0.000528805456 -962.324335198507 -0.000108766134 -962.324357689513 -0.000022491006 -962.324547208719 -0.000189519207 -962.324546177113 0.000001031607 -962.324547943719 -0.000001766607 -962.324547953905 -0.000000010186 -962.324548014844 -0.000000060938 -962.324548018252 -0.000000003408 -962.324548018597 -0.000000000345 -962.324548018628 -0.000000000030 -962.324548018654 -0.000000000026 -962.324548019 19 9.581430056049e+02 -5.250533520085e+03 1.829893116308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753385. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 3.42D+02 9.83D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 1.90D+02 2.53D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 7.62D-01 6.78D-02. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 5.92D-04 2.56D-03. 80 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.26D-07 2.99D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.17D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 2.49D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.334 -0.023 171.245 -6.842 -0.606 89.342 356.658 38.072 343.224 -26.048 -1.448 146.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2353.300S 2017-07-28T03:41:12.000+02:00 -18.82896 -18.81791 -18.80795 -18.69695 -14.07318 -14.05526 -14.02277 -13.98810 -13.96585 -10.03028 -10.01884 -10.01492 -10.00953 -10.00107 -9.98587 -9.97046 -9.95377 -9.92633 -9.91768 -1.01490 -0.98681 -0.97759 -0.95418 -0.92072 -0.89955 -0.84095 -0.82268 -0.79203 -0.76211 -0.73011 -0.69001 -0.66018 -0.60972 -0.59613 -0.59253 -0.58176 -0.55565 -0.54386 -0.52504 -0.51613 -0.51068 -0.48371 -0.46743 -0.45344 -0.45008 -0.44207 -0.42970 -0.42474 -0.41448 -0.40678 -0.39880 -0.38896 -0.38465 -0.37020 -0.36009 -0.34875 -0.34319 -0.33259 -0.31768 -0.31523 -0.28939 -0.27991 -0.27766 -0.25605 -0.23800 -0.21161 -0.20111 -0.20034 -0.18127 -0.16376 -0.03490 -0.03253 -0.02177 -0.00111 0.00478 0.02380 0.04374 0.04589 0.05647 0.07122 0.07762 0.08192 0.09322 0.10414 0.10579 0.11372 0.12003 0.12281 0.12603 0.13464 0.13776 0.15000 0.15674 0.15907 0.16683 0.17352 0.18236 0.19716 0.20647 0.21812 0.22404 0.23483 0.23765 0.24545 0.24841 0.25616 0.26004 0.28127 0.29257 0.29882 0.29932 0.31073 0.31783 0.32170 0.32773 0.33386 0.34157 0.34827 0.35634 0.36571 0.37423 0.38244 0.38930 0.39510 0.40551 0.41306 0.42513 0.43294 0.44615 0.45325 0.46003 0.46980 0.48101 0.48449 0.50912 0.51565 0.53480 0.54416 0.55760 0.56861 0.58689 0.59808 0.60560 0.63639 0.64031 0.65812 0.68370 0.69307 0.71653 0.73168 0.74834 0.75654 0.76402 0.79054 0.79294 0.79839 0.81567 0.82804 0.83570 0.84322 0.86476 0.87791 0.89744 0.90921 0.91356 0.92430 0.93767 0.94373 0.95379 0.96486 0.97539 1.00405 1.02759 1.04000 1.04942 1.06841 1.07548 1.08523 1.10589 1.12336 1.13581 1.15614 1.19208 1.22090 1.24257 1.24577 1.29632 1.31394 1.34454 1.42443 1.44986 1.47591 1.53460 1.63300 1.73177 1.76293 1.77813 22.33481 22.39979 22.43015 22.48214 22.50260 22.52384 22.57471 22.58700 22.60156 22.70980 31.44112 31.48230 31.50374 31.55194 31.56925 41.44370 41.48157 41.53278 41.61013 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.272663 -0.491531 -0.497600 -0.220319 -0.220003 -0.454877 -0.032554 -0.065228 -0.626293 -0.032642 -0.162822 -0.183216 -0.032306 -0.687768 0.359720 -0.228376 -0.148222 0.011013 0.152454 0.257344 0.294147 0.251302 0.242532 0.254882 0.215195 0.230108 0.283959 0.394969 0.373859 0.374878 0.309553 0.350508 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 O O O O N N N N N C C C C C C C C C C -0.272663 -0.096562 -0.123742 -0.220319 -0.220003 -0.079999 -0.032554 -0.065228 0.033768 0.224702 0.131325 0.068086 0.210226 0.012416 0.359720 0.055583 -0.148222 0.011013 0.152454 0.00000 6.02197971e+00 3.34814712e+00 2.28122814e-01 2.03334084e+02 -2.28005512e-02 1.71245135e+02 -6.84213464e+00 -6.06000979e-01 8.93423224e+01 -21.2133 -6.0668 -0.0002 0.0006 0.0009 3.5353 13.1167 32.0775 59.0737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7757 31.9984 59.0477 85.6823 107.4957 122.2804 178.6141 199.1153 207.2691 216.4455 241.1183 256.1564 261.1769 278.4955 301.7313 314.8674 323.4107 338.3330 351.0424 395.7383 464.1263 474.9436 507.5584 520.4068 553.4874 576.7103 607.6147 620.6050 642.9303 648.5888 648.8177 692.8210 697.8600 754.9850 765.6369 785.8791 794.9793 803.5152 833.4755 865.0097 900.9215 938.8967 970.7026 984.0440 986.8535 1006.9312 1037.9141 1048.3822 1059.5848 1096.3312 1107.7349 1145.9864 1154.4021 1162.9679 1197.9775 1218.6795 1250.3600 1265.0045 1267.0588 1283.4230 1295.2085 1313.9754 1329.7928 1343.9932 1355.0723 1367.3431 1386.7960 1391.0664 1393.1249 1424.3371 1460.0238 1473.2076 1524.9051 1556.4282 1602.5057 1618.9738 1643.2022 2968.9749 2989.7922 3022.6490 3029.0607 3077.6239 3085.9876 3105.9096 3266.1264 3313.0386 3440.3090 3555.0044 3616.1584 3710.3876 3.8228 5.3297 6.7760 5.2307 6.2074 6.8060 7.9780 1.3754 7.0989 2.1805 3.9343 1.3653 1.1260 5.5403 4.3131 4.7622 5.7757 4.4031 4.4360 4.7130 5.7123 4.6947 1.1172 6.1448 3.9726 1.2647 4.5143 4.4877 7.3263 7.6354 6.9500 10.2175 4.5639 1.8019 1.6211 2.3067 3.9312 3.0224 5.4924 3.3008 2.0516 7.0961 3.4178 2.6563 2.1350 3.9747 4.4006 3.5945 2.4523 2.0760 1.9439 2.5635 1.9927 2.1314 2.1347 1.3711 1.6247 2.8738 1.3531 1.3059 1.3116 1.6651 3.2680 1.4093 2.2802 1.5082 1.2940 4.6983 1.2338 4.4005 1.0558 1.0468 6.0867 3.0301 1.3712 9.0410 3.8696 1.0847 1.0370 1.0869 1.0878 1.0887 1.0989 1.0992 1.0985 1.0840 1.0644 1.0449 1.0672 1.1054 0.0004 0.0032 0.0139 0.0226 0.0423 0.0600 0.1500 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