Gaussian 09 GINC-KIMIK2032 CBGUSER 000281337 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.2973999999998 0 1 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,19,20,14,11,9,10,5,7,8,6,3,4,2,1/E:(1,2)(3,4)(7,8)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,11.3,13.1,14.1,16.2,17.2,19.1,20.1/rA:34SSO1O1NNN2N2N1N1CCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;;;s2s5s6;s5;s2s12;s1;s14;s14;s15;s16;s7s17s18;s8;s9s20;s10s20;s11;s12;s12;s5;s13;s13;s6;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17477.inp" -scrdir="/scratch/" chk=000281337.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 000281337 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 32 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 5 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 3 4 6 14 11 13 11 12 26 11 29 8 19 20 21 22 23 13 24 25 27 28 15 16 17 30 18 31 19 32 19 33 21 22 34 1.4465 1.4453 1.7122 1.7386 1.8672 1.8229 1.4801 1.4903 1.0289 1.454 1.024 1.2428 1.4475 1.5145 1.153 1.1529 1.1268 1.5333 1.1101 1.1142 1.1036 1.1041 1.396 1.3997 1.3991 1.0979 1.3952 1.0994 1.4027 1.0905 1.4066 1.0906 1.4683 1.4682 1.1412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 11 11 11 12 1 1 11 8 7 2 2 2 5 5 6 5 5 5 13 13 24 2 2 2 12 12 27 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 8 8 8 21 21 22 1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 6 14 6 14 14 13 12 26 26 11 29 29 19 20 5 6 23 6 23 23 13 24 25 24 25 25 12 27 28 27 28 28 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 17 18 18 21 22 34 22 34 34 121.5511 105.7139 109.7326 106.6344 107.3513 104.5754 95.0215 110.6975 110.987 110.6579 120.3154 122.1644 116.717 119.1646 114.0862 105.4341 106.7985 110.2454 112.7149 111.0869 110.3517 110.3348 109.7984 108.0086 111.5845 110.5566 106.425 105.8155 109.5191 109.2567 112.3505 112.5735 107.288 120.3285 119.2021 120.4649 120.1328 120.5478 119.3173 120.3542 120.012 119.6323 118.9218 120.3506 120.7275 118.7102 120.69 120.5988 122.0562 116.3284 121.4126 107.0723 107.3291 113.6612 110.9846 108.9156 108.8832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 9 10 9 10 21 22 21 22 20 20 20 20 2 2 2 2 -1 -1 -2 -2 180.3435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3637 179.1709 180.8523 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 3 3 4 4 14 14 3 3 4 4 6 6 13 13 13 11 11 11 12 12 12 26 26 26 11 11 11 26 26 26 1 1 1 29 29 29 19 8 8 7 7 7 5 5 5 24 24 24 25 25 25 1 1 16 16 1 1 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 14 14 14 14 14 14 11 11 11 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 8 19 19 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 29 11 29 11 29 15 16 15 16 15 16 5 6 23 12 27 28 2 6 23 2 6 23 13 24 25 13 24 25 2 5 23 2 5 23 20 17 18 21 22 34 2 27 28 2 27 28 2 27 28 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 7 18 7 18 7 17 7 17 -18.2165 172.3866 -148.8617 41.7414 97.6044 -71.7925 42.424 -136.8075 176.4096 -2.8219 -70.5657 110.2028 -13.77 106.3489 -133.7468 -7.1235 -128.4389 114.3144 32.0358 -84.1066 151.4561 -91.2528 152.6049 28.1676 -39.7272 -163.1205 81.2193 83.7512 -39.6421 -155.3022 159.5656 -85.11 39.7298 -30.4771 84.8473 -150.3129 -179.1232 53.0586 -132.0505 122.2521 -118.5214 1.9335 26.8585 146.3268 -92.4148 149.2078 -91.3239 29.9345 -92.5551 26.9132 148.1717 -179.8951 0.6469 -0.6733 179.8686 179.5078 -0.048 0.2774 -179.2784 0.633 -179.3808 -179.9023 0.0839 0.1452 -179.4973 179.7027 0.0602 174.4238 -0.21 -5.5625 179.8038 -175.1041 -0.1777 4.5387 179.465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 10882 LenP2D= 33422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.20D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00242 0.00340 0.00491 0.00656 0.00889 0.01046 0.01347 0.01833 0.01905 0.02030 0.02076 0.02085 0.02098 0.02124 0.02151 0.02263 0.02520 0.03429 0.04168 0.04297 0.04939 0.05523 0.05946 0.06405 0.06854 0.07238 0.07404 0.07756 0.08298 0.08599 0.08912 0.09039 0.10076 0.10615 0.10953 0.11020 0.11086 0.11977 0.12114 0.12490 0.13337 0.13925 0.15734 0.15942 0.15975 0.16048 0.16188 0.17219 0.18193 0.18722 0.20065 0.21203 0.21983 0.22218 0.22841 0.23488 0.24309 0.24619 0.24729 0.24991 0.25637 0.27447 0.28181 0.29442 0.30133 0.31161 0.31465 0.32171 0.32250 0.32590 0.33189 0.33231 0.33661 0.33750 0.33973 0.34745 0.34811 0.35352 0.36098 0.36241 0.37290 0.41474 0.41885 0.43198 0.43707 0.44700 0.45001 0.45459 0.46417 0.47428 0.60039 0.89180 0.96531 1.32107 1.32613 RFO step: Lambda=-3.23599979D-08. 1 2 3 0.00252228 0.00000255 0.00000000 0.00000156 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.08439 3.08104 3.64506 3.57263 3.74693 3.58791 2.70995 2.79851 1.94112 2.78445 1.96462 2.44820 2.72041 2.90985 2.25106 2.25127 2.08456 2.95773 2.08373 2.08182 2.07977 2.08314 2.66052 2.65130 2.65637 2.06649 2.66573 2.06796 2.69133 2.06706 2.68038 2.06761 2.79343 2.79464 2.09962 2.13788 1.91593 1.87851 1.84126 1.87240 1.78661 1.55681 1.91183 1.96916 1.99470 1.95896 1.80597 1.97127 2.00609 1.90782 1.86915 1.78689 1.89728 1.92371 1.95575 2.01767 1.90245 1.92173 1.88432 1.94650 1.90367 1.90405 1.86023 1.89845 1.87656 1.94537 1.95742 1.92260 2.06550 2.04792 2.16943 2.05817 2.09452 2.13050 2.04897 2.10086 2.13315 2.08278 2.11582 2.08459 2.09215 2.11899 2.07204 2.17107 1.99738 2.11472 1.89480 1.88972 1.91058 1.95077 1.91073 1.90683 3.13056 3.11517 3.10167 3.16348 -0.20453 1.92615 -2.53964 -0.40897 1.78688 -2.36563 0.48999 -2.62463 2.82112 -0.29350 -1.52873 1.63984 -0.29178 1.73208 -2.40816 -0.14906 -2.24858 1.95293 0.68409 -1.24677 2.76312 -1.55915 2.79317 0.51987 -0.83416 -2.97460 1.23155 1.39490 -0.74555 -2.82259 2.85961 -1.43956 0.80032 0.82599 2.81001 -1.23330 3.13706 0.03939 -3.10839 2.12940 -2.03271 0.04448 0.56038 2.62942 -1.48880 2.68588 -1.52826 0.63670 -1.49313 0.57591 2.74087 -3.12671 0.01419 -0.01413 3.12678 3.12370 0.00343 0.01085 -3.10942 0.00245 -3.14070 -3.13844 0.00159 0.00398 -3.13919 3.12383 -0.01934 -3.13643 0.01175 0.00670 -3.12831 3.13245 -0.01511 -0.00761 3.12801 0.00008 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00004 0.00013 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00010 -0.00016 0.00013 0.00019 -0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00005 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-0.00008 0.00004 0.00003 0.00001 -0.00002 -0.00006 0.00001 -0.00001 0.00004 0.00004 0.00009 -0.00009 0.00000 -0.00003 0.00009 -0.00006 0.00002 -0.00008 0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00006 0.00002 0.00101 0.00102 0.00097 0.00098 0.00103 0.00103 0.00235 0.00233 0.00242 0.00239 0.00258 0.00255 0.00029 0.00027 0.00017 -0.00031 -0.00025 -0.00027 -0.00019 -0.00018 0.00002 -0.00003 -0.00002 0.00019 -0.00005 -0.00009 -0.00006 -0.00022 -0.00026 -0.00023 -0.00016 -0.00011 -0.00026 -0.00031 -0.00026 -0.00040 0.00014 0.00031 0.00007 -0.00032 -0.00032 -0.00030 0.00029 0.00020 0.00027 0.00031 0.00023 0.00030 0.00037 0.00028 0.00035 0.00015 0.00028 0.00017 0.00031 -0.00017 -0.00011 -0.00020 -0.00014 -0.00008 -0.00017 -0.00022 -0.00031 0.00014 0.00017 0.00008 0.00010 -0.00021 0.00004 -0.00012 0.00013 0.00016 -0.00007 0.00014 -0.00009 3.08448 3.08106 3.64484 3.57256 3.74698 3.58791 2.70996 2.79848 1.94114 2.78465 1.96465 2.44821 2.72042 2.90987 2.25105 2.25126 2.08451 2.95772 2.08373 2.08182 2.07976 2.08313 2.66059 2.65129 2.65637 2.06652 2.66574 2.06796 2.69134 2.06705 2.68036 2.06761 2.79344 2.79463 2.09961 2.13791 1.91571 1.87862 1.84146 1.87231 1.78655 1.55678 1.91180 1.96909 1.99463 1.95893 1.80613 1.97120 2.00615 1.90780 1.86921 1.78687 1.89742 1.92368 1.95575 2.01753 1.90245 1.92173 1.88424 1.94654 1.90370 1.90405 1.86021 1.89840 1.87656 1.94536 1.95746 1.92263 2.06559 2.04783 2.16942 2.05814 2.09460 2.13044 2.04899 2.10078 2.13321 2.08281 2.11581 2.08457 2.09215 2.11901 2.07203 2.17110 1.99735 2.11471 1.89477 1.88973 1.91057 1.95079 1.91073 1.90684 3.13054 3.11517 3.10173 3.16350 -0.20352 1.92717 -2.53867 -0.40798 1.78790 -2.36460 0.49235 -2.62230 2.82354 -0.29111 -1.52615 1.64239 -0.29150 1.73235 -2.40799 -0.14937 -2.24883 1.95266 0.68390 -1.24695 2.76314 -1.55918 2.79316 0.52006 -0.83420 -2.97470 1.23149 1.39468 -0.74581 -2.82281 2.85944 -1.43967 0.80007 0.82568 2.80975 -1.23370 3.13720 0.03970 -3.10832 2.12907 -2.03303 0.04418 0.56068 2.62963 -1.48853 2.68620 -1.52804 0.63700 -1.49277 0.57618 2.74122 -3.12657 0.01447 -0.01395 3.12709 3.12353 0.00332 0.01065 -3.10956 0.00237 -3.14088 -3.13866 0.00128 0.00412 -3.13902 3.12390 -0.01924 -3.13664 0.01179 0.00658 -3.12818 3.13261 -0.01518 -0.00747 3.12792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.009107 0.002522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.917915e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 5 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 3 4 6 14 11 13 11 12 26 11 29 8 19 20 21 22 23 13 24 25 27 28 15 16 17 30 18 31 19 32 19 33 21 22 34 1.6322 1.6304 1.9289 1.8906 1.9828 1.8986 1.434 1.4809 1.0272 1.4735 1.0396 1.2955 1.4396 1.5398 1.1912 1.1913 1.1031 1.5652 1.1027 1.1017 1.1006 1.1024 1.4079 1.403 1.4057 1.0935 1.4106 1.0943 1.4242 1.0938 1.4184 1.0941 1.4782 1.4789 1.1111 -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 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 3 3 3 4 4 6 11 11 11 12 1 1 11 8 7 2 2 2 5 5 6 5 5 5 13 13 24 2 2 2 12 12 27 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 8 8 8 21 21 22 1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 6 14 6 14 14 13 12 26 26 11 29 29 19 20 5 6 23 6 23 23 13 24 25 24 25 25 12 27 28 27 28 28 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 17 18 18 21 22 34 22 34 34 122.4913 109.7745 107.6306 105.4964 107.2808 102.365 89.1985 109.5396 112.8245 114.2881 112.2401 103.4743 112.9453 114.9403 109.3098 107.0942 102.3812 108.7059 110.2204 112.0565 115.6037 109.0024 110.1072 107.9634 111.5264 109.0721 109.0939 106.5833 108.7733 107.5188 111.4615 112.1518 110.1567 118.3443 117.337 124.2989 117.9246 120.0069 122.0685 117.3974 120.3705 122.2203 119.3345 121.2275 119.438 119.8715 121.4094 118.719 124.393 114.4415 121.1646 108.564 108.2731 109.4681 111.7709 109.4767 109.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 9 10 9 21 22 21 20 20 20 2 2 2 -1 -1 -2 179.3681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.486 177.7128 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 3 3 4 4 14 14 3 3 4 4 6 6 13 13 13 11 11 11 12 12 12 26 26 26 11 11 11 26 26 26 1 1 1 29 29 29 19 8 8 7 7 7 5 5 5 24 24 24 25 25 25 1 1 16 16 1 1 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 6 6 14 14 14 14 14 14 11 11 11 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 8 19 19 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 29 11 29 11 29 15 16 15 16 15 16 5 6 23 12 27 28 2 6 23 2 6 23 13 24 25 13 24 25 2 5 23 2 5 23 20 17 18 21 22 34 2 27 28 2 27 28 2 27 28 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 7 18 7 18 7 17 7 -11.7186 110.3602 -145.5109 -23.4321 102.3806 -135.5406 28.0746 -150.38 161.6383 -16.8163 -87.5895 93.9559 -16.718 99.241 -137.9775 -8.5406 -128.834 111.8945 39.1955 -71.4345 158.3149 -89.3329 160.0371 29.7865 -47.7936 -170.4322 70.5625 79.9216 -42.717 -161.7223 163.8435 -82.4805 45.855 47.3255 161.0015 -70.663 179.7403 2.2571 -178.0976 122.0055 -116.4659 2.5486 32.1077 150.6549 -85.302 153.8897 -87.5631 36.4801 -85.5502 32.997 157.0402 -179.1476 0.8131 -0.8094 179.1512 178.975 0.1968 0.6215 -178.1567 0.1405 -179.9491 -179.8193 0.0911 0.228 -179.8621 178.9821 -1.1081 -179.7041 0.6733 0.3839 -179.2387 179.4762 -0.8659 -0.4361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2973999999998 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,19,20,14,11,9,10,5,7,8,6,3,4,2,1/E:(1,2)(3,4)(7,8)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,11.3,13.1,14.1,16.2,17.2,19.1,20.1/rA:34SSO1O1NNN2N2N1N1CCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;;;s2s5s6;s5;s2s12;s1;s14;s14;s15;s16;s7s17s18;s8;s9s20;s10s20;s11;s12;s12;s5;s13;s13;s6;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.301080 0.000000 1.446484 4.582049 0.000000 1.445282 5.021540 2.523684 0.000000 3.472130 2.673579 3.551800 4.749396 0.000000 1.712212 2.677664 2.522999 2.537183 2.442717 0.000000 5.959239 8.739316 6.587603 6.511109 6.624746 6.644044 0.000000 6.722624 8.981608 7.343231 7.389414 6.797471 7.160349 1.242756 0.000000 9.537016 11.428651 9.814718 10.417720 8.952925 9.940369 4.286717 3.392472 0.000000 9.570781 11.319847 10.429931 10.005554 9.476288 9.760331 4.254191 3.397727 4.333767 0.000000 2.749392 1.867196 2.871882 3.827220 1.480084 1.454025 7.298540 7.664732 10.101009 10.349657 0.000000 4.484944 2.682807 4.878372 5.575752 1.490282 3.155068 6.888765 6.855325 9.005170 9.107547 2.443513 0.000000 5.168481 1.822915 5.554396 6.065437 2.481926 3.556107 8.308207 8.300468 10.501683 10.375046 2.721268 1.533270 0.000000 1.738565 5.257149 2.610188 2.571028 3.694673 2.729930 4.221814 5.002205 7.889516 7.914667 3.644338 4.503828 5.583767 0.000000 2.724448 5.445098 3.078882 3.864698 3.274653 3.336355 3.755486 4.329051 6.863312 7.468528 3.752789 4.109863 5.433032 1.396021 0.000000 2.712250 6.278507 3.773517 2.857564 4.932696 3.711215 3.706192 4.643378 7.802428 7.264286 4.846748 5.508113 6.554331 1.399698 2.426816 0.000000 4.025612 6.586928 4.431084 4.991125 4.288717 4.596961 2.493629 2.977735 5.511673 6.231481 5.006508 4.839396 6.285485 2.422222 1.399052 2.808053 0.000000 4.015811 7.299439 4.940525 4.249682 5.670630 4.879541 2.424834 3.430137 6.659024 5.991420 5.879975 6.086750 7.289341 2.424756 2.812555 1.395193 2.450083 0.000000 4.516831 7.418276 5.189670 5.128259 5.384023 5.226362 1.447494 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74089 1.22759 0.97480 1.00641 1.15172 0.38565 1.80038 1.79836 1.80072 0.20810 0.20867 0.20698 0.75821 0.72740 0.76342 0.44462 0.42043 0.19836 0.74105 1.22735 0.97761 1.00847 1.07431 0.85048 1.79792 1.79156 1.80691 0.21125 0.21205 0.20971 0.69042 0.61166 0.80731 0.56294 0.36928 0.78439 1.13253 0.85905 0.95766 1.02403 1.21760 1.21755 0.97907 0.43618 0.44481 0.27963 1.13252 0.85903 0.95792 1.01864 1.23266 1.09621 1.08677 0.44792 0.35402 0.36548 1.15946 0.83089 0.84409 0.74170 1.07365 1.01164 0.93739 0.30170 0.24106 0.09891 1.15923 0.83112 0.81164 0.75839 1.20438 0.93595 0.96257 0.50643 0.17333 0.24017 1.15986 0.83011 0.90136 0.82908 0.98462 1.11660 0.77306 0.10345 0.13796 0.25122 1.16009 0.82992 0.91596 0.88288 0.90161 1.10911 0.79755 0.05015 0.14948 0.24420 1.16042 0.82957 0.95648 0.73527 0.84193 0.88289 1.00046 0.18562 0.18053 0.16227 1.16042 0.82956 0.95661 0.73600 0.84537 0.86159 1.01781 0.18511 0.18424 0.15879 1.17447 0.81418 0.72201 0.75211 0.82188 0.83025 0.88818 0.11382 0.08775 0.29524 1.17435 0.81427 0.73393 0.60692 0.89563 0.85322 0.87798 0.10279 0.15625 0.17164 1.17428 0.81421 0.72122 0.75923 0.83545 0.89118 0.95018 0.10574 0.15775 0.29588 1.17424 0.81387 0.75065 0.53723 0.86739 0.89507 0.90928 -0.07444 0.13566 0.11560 1.17438 0.81398 0.75947 0.52377 0.93004 0.82280 0.86358 -0.05182 0.13309 0.15351 1.17437 0.81403 0.75403 0.55352 0.92860 0.83116 0.86154 -0.03104 0.19357 0.16081 1.17434 0.81405 0.75377 0.54640 0.92680 0.82766 0.87741 0.07122 0.18353 0.17764 1.17435 0.81404 0.75393 0.55533 0.92952 0.82973 0.86926 0.06761 0.17939 0.17766 1.17439 0.81397 0.77404 0.34453 0.81713 0.87523 0.89165 -0.00706 0.03144 0.00192 1.17432 0.81399 0.74088 0.63088 0.82913 0.96331 0.84899 -0.02306 0.14953 0.03420 1.17453 0.81387 0.77817 0.28657 0.83075 0.83792 0.89764 0.20813 0.17884 0.13834 1.17453 0.81389 0.77833 0.28345 0.83289 0.82773 0.90642 0.20588 0.19037 0.12684 0.49788 0.16469 0.51077 0.24024 0.51060 0.25248 0.50237 0.21199 0.50861 0.21475 0.51138 0.22091 0.47717 0.15712 0.50353 0.21787 0.50440 0.19985 0.51112 0.22008 0.51128 0.22243 0.48266 0.21812 -0.8292 2.5491 -0.1586 2.6852 -187.2479 -137.0527 -149.7667 35.7488 0.6082 4.9505 -29.2255 20.9697 8.2558 35.7488 0.6082 4.9505 -172.7783 38.6903 31.5498 -58.1133 -51.3629 35.3106 10.4712 -7.2070 2.9668 4.4034 -13961.7433 -2475.8097 -989.3326 53.6809 119.4127 -345.3887 -4.8779 24.4934 17.6692 -2578.3221 -2659.7073 -579.9278 0.6438 50.0049 -47.5267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2973999999998 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,19,20,14,11,9,10,5,7,8,6,3,4,2,1/E:(1,2)(3,4)(7,8)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,11.3,13.1,14.1,16.2,17.2,19.1,20.1/rA:34SSO1O1NNN2N2N1N1CCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;;;s2s5s6;s5;s2s12;s1;s14;s14;s15;s16;s7s17s18;s8;s9s20;s10s20;s11;s12;s12;s5;s13;s13;s6;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.526642 0.000000 1.632189 4.947278 0.000000 1.630416 5.359525 2.860294 0.000000 3.413966 2.767589 3.498889 4.875263 0.000000 1.928882 2.712087 2.918027 2.838896 2.385003 0.000000 6.088105 8.868862 6.789264 6.716227 6.749507 6.785147 0.000000 6.810320 9.343662 7.285270 7.642567 7.010697 7.450874 1.295533 0.000000 9.749486 12.642765 9.930197 10.501076 10.134737 10.685182 4.358471 3.473189 0.000000 9.666351 11.083790 10.227812 10.569139 8.964217 9.790666 4.289780 3.465426 4.462374 0.000000 2.836040 1.982790 3.057953 4.049701 1.434045 1.473465 7.466964 7.918556 11.078042 10.086005 0.000000 4.310478 2.784038 4.785232 5.586402 1.480907 2.928757 6.655870 6.920920 10.203898 8.393393 2.381205 0.000000 5.179372 1.898642 5.674131 6.247294 2.480373 3.422817 8.102910 8.420995 11.737834 9.686039 2.725981 1.565164 0.000000 1.890552 5.511858 2.847357 2.839668 3.734425 2.975996 4.198548 4.945859 7.960736 7.872104 3.835445 4.281692 5.534451 0.000000 2.843187 5.868037 3.142695 4.108817 3.528269 3.704305 3.792870 4.192533 7.121114 7.101655 4.094978 4.131662 5.586997 1.407889 0.000000 2.824672 6.317821 4.064448 3.062310 4.864990 3.757311 3.714842 4.750954 7.768847 7.633111 4.887633 5.112221 6.282697 1.403010 2.485311 0.000000 4.150634 6.960308 4.517885 5.228722 4.558375 4.908993 2.533166 2.790733 5.797030 5.800087 5.322330 4.852854 6.383145 2.410755 1.405691 2.858052 0.000000 4.138025 7.345468 5.198901 4.456857 5.654559 4.950926 2.402906 3.563504 6.565572 6.432101 5.953789 5.709800 7.000881 2.404121 2.846924 1.410643 2.476068 0.000000 4.653157 7.618732 5.376553 5.359692 5.516207 5.419148 1.439581 2.307306 5.462618 5.392535 6.127024 5.584638 7.034797 2.762741 2.442508 2.448433 1.424190 1.418394 0.000000 8.279768 10.737722 8.805371 9.008538 8.468141 8.890697 2.317065 1.539824 2.669135 2.669796 9.395321 8.258230 9.715291 6.397099 5.723148 6.028715 4.325678 4.712650 3.664153 0.000000 9.037060 11.761005 9.361858 9.786385 9.338177 9.843795 3.350010 2.450613 1.191208 3.514463 10.282152 9.294012 10.802954 7.193935 6.407315 6.931921 5.028335 5.671033 4.566407 1.478219 0.000000 8.991049 10.867126 9.539132 9.829541 8.659644 9.322562 3.303255 2.446650 3.512336 1.191320 9.709008 8.243438 9.625115 7.143253 6.398462 6.851548 5.033144 5.589135 4.523188 1.478861 2.448221 0.000000 2.981075 2.559533 2.669171 4.170620 2.112198 2.189230 8.097446 8.509632 11.509526 10.845729 1.103099 3.337229 3.602643 4.279415 4.482254 5.445309 5.803999 6.575722 6.718714 10.023350 10.797366 10.416702 0.000000 5.113698 3.744842 5.450344 6.476203 2.128775 3.947938 6.523360 6.594792 9.774764 7.744847 3.336493 1.102662 2.220841 4.788519 4.340726 5.614518 4.810080 5.982184 5.611593 7.864427 8.874552 7.699952 4.171481 0.000000 3.959714 3.191782 4.779165 5.065680 2.100720 2.643242 5.953872 6.375453 9.769681 7.925965 2.696922 1.101651 2.188653 3.699247 3.772230 4.293985 4.402548 4.856996 4.892387 7.678642 8.801680 7.721104 3.760165 1.795614 0.000000 4.118835 3.206271 3.814935 5.641768 1.027194 3.279149 7.326741 7.436592 10.389569 9.306877 2.062626 2.121229 2.899049 4.475937 4.039638 5.703239 5.024666 6.435415 6.139047 8.892753 9.662868 9.040215 2.304196 2.394569 2.978252 0.000000 5.707251 2.482145 6.436193 6.592662 3.393023 3.887764 8.226978 8.614868 12.004062 9.649398 3.543788 2.218440 1.100567 5.939053 6.115280 6.468807 6.790885 7.112822 7.248840 9.816686 11.003663 9.652007 4.501633 2.764122 2.400626 3.935088 0.000000 6.025380 2.465778 6.296416 7.185382 2.972411 4.347254 8.827993 9.015646 12.232675 10.089155 3.382623 2.228463 1.102350 6.392933 6.274879 7.236545 7.036197 7.905707 7.804705 10.292828 11.331393 10.109721 4.052578 2.469947 3.092472 3.020148 1.806250 0.000000 2.394983 2.731612 3.446494 2.714926 3.286565 1.039632 7.553675 8.311891 11.552054 10.651694 2.108634 3.713018 3.849040 3.705838 4.621143 4.268776 5.817928 5.545728 6.197468 9.720535 10.700300 10.178033 2.612215 4.788341 3.400434 4.120216 4.171129 4.786506 0.000000 2.941122 5.563646 2.709289 4.433637 3.027269 3.690027 4.714408 4.908330 7.648181 7.669738 3.697490 3.920958 5.345009 2.172071 1.093541 3.460081 2.191820 3.939692 3.450394 6.446347 7.020288 7.036175 3.902508 4.087317 3.858875 3.305395 6.042957 5.892326 4.657124 0.000000 2.918609 6.382572 4.356380 2.567275 5.375147 3.798238 4.600610 5.724575 8.671204 8.514657 5.123218 5.600766 6.573259 2.172203 3.464070 1.094317 3.951573 2.198536 3.455409 6.910964 7.835459 7.743494 5.661921 6.246328 4.731917 6.274518 6.672525 7.592774 4.043661 4.341260 0.000000 5.026282 7.508587 5.143759 6.219553 4.924673 5.697448 2.784929 2.509176 5.234537 5.318963 5.885445 5.206201 6.770549 3.417222 2.183288 3.951558 1.093838 3.458332 2.180847 4.004717 4.541139 4.597348 6.315922 4.945212 4.922286 5.204180 7.233772 7.284899 6.662642 2.553389 5.045228 0.000000 5.014362 8.132608 6.175233 5.064304 6.628803 5.767058 2.563945 3.852065 6.628759 6.460041 6.870559 6.559155 7.772109 3.412955 3.940450 2.189921 3.454406 1.094132 2.168040 4.698264 5.706986 5.602149 7.532408 6.831311 5.625385 7.449429 7.761407 8.713381 6.249411 5.033492 2.564389 4.341445 0.000000 8.426221 11.021623 9.110360 8.967898 8.914320 9.065088 2.345612 2.178516 3.208818 3.206305 9.725118 8.659431 10.068793 6.539087 6.090032 5.936318 4.750372 4.543336 3.784844 1.111072 2.124817 2.122527 10.391710 8.367165 7.963406 9.439356 10.084937 10.732261 9.815562 6.936517 6.694356 4.663247 4.274604 0.000000 0.4125576 0.0957798 0.0840177 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 10768 LenP2D= 32906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.23D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1737.21874958338 -1737.26235703156 -0.043607448179 -1735.35321557454 1.909141457015 -1737.50492397039 -2.151708395844 -1737.68876081751 -0.183836847119 -1737.72940237732 -0.040641559807 -1737.80621719815 -0.076814820834 -1737.80931495704 -0.003097758895 -1737.80943509829 -0.000120141247 -1737.80949823851 -0.000063140219 -1737.80950362766 -0.000005389152 -1737.80930433008 0.000199297581 -1737.80929661323 0.000007716849 -1737.80930620945 -0.000009596219 -1737.80930628828 -0.000000078830 -1737.80930645203 -0.000000163745 -1737.80930649076 -0.000000038734 -1737.80930649290 -0.000000002140 -1737.80930649321 -0.000000000312 -1737.80930649326 -0.000000000046 -1737.80930649327 -0.000000000004 -1737.80930649 21 1.733370976094e+03 -8.011413598298e+03 2.577850407733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.26220688e-01 1.00288682e+00 -6.23901032e-02 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 16 16 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.058801060 0.094536003 -0.040750901 0.041312864 -0.005738178 -0.015204393 0.060038263 -0.010173110 0.174097440 0.048447600 -0.126636320 -0.126361272 0.001739686 0.003122141 0.009010420 0.015699052 0.040849139 -0.006503320 0.020708663 -0.051116699 -0.006631561 -0.004825724 0.049785842 0.003537329 -0.029858518 0.040906393 0.070863513 -0.031327099 0.032864382 -0.074304483 -0.012119467 -0.005499190 0.013903321 -0.022306783 -0.006726813 0.000212288 -0.003809272 0.021512164 -0.003043177 -0.055692715 0.001395139 -0.000577146 0.003022579 0.009462452 0.015436659 0.006892980 -0.009946026 -0.015514254 0.000112561 0.006051964 0.003308040 -0.002859816 -0.003924966 0.000510138 -0.018788619 0.001342043 -0.001860128 -0.010615830 -0.019170201 0.001951146 0.025863551 -0.038675429 -0.064816874 0.027571333 -0.031287827 0.068136964 -0.010700753 0.006406278 -0.011468341 0.002384018 -0.003955516 -0.000512336 0.004380265 0.001877542 0.002500934 0.001384900 -0.000376482 0.002273402 -0.001624101 -0.001979803 0.000742048 -0.001006194 -0.001257195 0.001954802 0.000628702 -0.007730561 -0.000608378 0.000032624 -0.001265454 -0.003126648 0.000184264 0.002173437 0.002517155 -0.002178494 0.000685324 0.001453728 -0.002093466 -0.001321515 -0.000110355 0.008204005 0.013811044 -0.001015761 0.174097440 0.035260806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1737.90528956218 -1737.90543833050 -0.000148768315 -1737.90543358783 0.000004742673 -1737.90543860890 -0.000005021073 -1737.90544183858 -0.000003229683 -1737.90540724009 0.000034598492 -1737.90540746431 -0.000000224221 -1737.90540711416 0.000000350148 -1737.90540759316 -0.000000479000 -1737.90540760687 -0.000000013703 -1737.90540760901 -0.000000002145 -1737.90540760910 -0.000000000088 -1737.90540760911 -0.000000000006 -1737.90540760918 -0.000000000073 -1737.90540761 14 1.731323118914e+03 -7.905005011878e+03 2.526437288421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.309744 -88.097033 -18.781931 -18.781112 -14.102420 -14.100251 -14.056958 -14.055979 -14.053106 -14.036462 -10.042839 -10.015820 -9.989263 -9.988313 -9.988106 -9.988101 -9.961539 -9.961252 -9.961212 -9.958850 -9.958344 -9.947603 -7.901191 -7.697349 -5.921120 -5.919244 -5.918304 -5.720296 -5.716508 -5.706677 -1.004566 -0.987355 -0.905181 -0.895153 -0.882149 -0.871422 -0.841398 -0.828749 -0.801204 -0.746361 -0.732105 -0.725665 -0.688432 -0.669194 -0.623035 -0.604777 -0.576711 -0.568229 -0.565988 -0.558833 -0.520907 -0.508718 -0.505603 -0.490131 -0.468646 -0.455873 -0.455689 -0.439975 -0.436775 -0.428453 -0.418097 -0.408370 -0.402772 -0.398688 -0.394413 -0.375445 -0.369831 -0.358358 -0.356502 -0.348820 -0.341979 -0.340729 -0.338238 -0.335374 -0.325184 -0.324773 -0.311707 -0.286061 -0.280933 -0.278777 -0.265239 -0.258378 -0.254212 -0.244585 -0.238133 -0.232323 -0.211065 -0.162324 -0.112193 -0.087773 -0.081824 -0.080901 -0.061080 -0.044421 -0.037099 -0.030725 -0.023171 -0.020315 -0.006709 0.012745 0.036548 0.040507 0.061691 0.069826 0.074511 0.084972 0.094796 0.097399 0.098170 0.106831 0.117795 0.119889 0.126437 0.127225 0.132031 0.143920 0.145887 0.158906 0.171969 0.176233 0.186018 0.188101 0.195193 0.196893 0.210984 0.218838 0.223273 0.245484 0.260779 0.268397 0.270311 0.272837 0.279497 0.281827 0.286194 0.294908 0.299445 0.301129 0.312552 0.313762 0.320443 0.330155 0.334779 0.343280 0.348965 0.356472 0.358577 0.361585 0.363375 0.378196 0.383547 0.386922 0.393840 0.394054 0.404567 0.416101 0.435584 0.437599 0.445053 0.446966 0.449558 0.451816 0.492556 0.499933 0.505695 0.524991 0.533194 0.541639 0.550613 0.562983 0.568525 0.570756 0.576937 0.587497 0.596823 0.599995 0.605785 0.612247 0.616365 0.620015 0.633317 0.638064 0.652766 0.676389 0.678738 0.696977 0.708189 0.721872 0.744402 0.763552 0.774930 0.779354 0.796140 0.804509 0.806660 0.824516 0.847091 0.857505 0.869538 0.890944 0.900460 0.903644 0.907448 0.935764 0.954794 0.979280 0.983955 0.994590 1.001893 1.011597 1.019817 1.052983 1.073348 1.083293 1.105543 1.133905 1.142865 1.203354 1.226709 1.266003 1.270390 1.287256 1.302017 1.331797 1.349600 1.400918 1.408808 1.444393 1.454637 1.574077 5.052781 5.058011 5.127004 5.138315 5.151786 5.202364 7.317614 7.434113 22.228016 22.344497 22.440554 22.493190 22.521883 22.526169 22.527867 22.568887 22.582014 22.592233 22.665275 22.728992 31.345694 31.417818 31.437030 31.445676 31.446058 31.505372 41.410629 41.437143 191.547369 191.681360 121.098027 121.096308 29.118899 29.118827 22.047172 22.044983 22.047863 22.047868 22.047448 22.047900 15.956838 15.960188 15.949476 15.954647 15.949550 15.953529 15.954240 15.954464 15.954393 15.958708 15.954362 15.957485 18.406712 18.393624 17.468529 17.475200 17.476676 17.455115 17.460083 17.473550 2.103260 2.558667 1.804794 2.828923 2.139839 2.271670 1.610765 1.974320 1.758262 1.824040 1.649858 1.748547 2.075915 1.911161 2.361624 1.504515 1.657852 1.740328 1.572911 1.619356 1.298930 1.213224 1.358945 1.712959 1.785671 1.748605 1.662545 1.318609 1.191351 1.196518 1.352505 2.188996 1.880012 1.554332 1.551181 1.804456 1.264196 1.371789 1.423949 1.742222 1.483282 1.647208 1.546545 1.779595 1.666026 1.574401 1.794704 1.924946 1.361372 1.306049 2.130704 2.270824 2.350224 1.839383 1.960312 1.960690 1.945029 1.918824 3.171074 1.560471 1.929737 2.113037 1.790916 2.213731 1.922111 2.406188 2.654536 2.199805 2.429378 2.521134 1.853113 1.322141 1.895481 1.466215 1.331846 1.195442 1.458484 1.261334 1.630527 1.615475 1.494109 1.385063 1.571529 1.895512 1.909018 1.538541 1.638155 1.467537 0.975126 1.498101 1.547995 1.551047 1.728089 1.503178 1.862585 1.507911 1.388115 1.854887 1.323443 1.563859 1.518683 1.522506 1.478313 1.468833 1.496911 1.530481 1.554135 1.637516 1.714959 1.575080 1.795728 1.675449 2.001414 1.722225 1.881956 1.984340 1.925189 2.094037 1.740020 2.251492 2.358426 2.343634 1.460331 1.767264 2.143459 2.166945 1.799620 1.721845 1.701576 1.897966 2.195056 2.120880 2.137794 2.375316 2.447582 2.262658 2.213538 2.035579 2.431514 2.568157 2.408426 2.583655 2.972309 2.241465 2.493307 2.169255 2.241070 2.136249 2.200326 2.226967 2.059759 2.332363 2.307041 2.196479 2.286287 2.336956 2.421286 2.470634 2.628659 3.388532 2.947293 2.785017 2.708039 2.690422 2.657514 3.215194 3.390401 2.779155 2.818776 3.046995 2.758997 2.998520 3.026424 2.994229 3.001266 3.607418 3.037597 3.016796 2.892152 3.086607 3.063157 2.734599 2.856720 2.991479 2.806355 2.713873 2.766400 2.781723 3.169915 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1.12855 0.56338 -0.31173 0.28881 1.61640 -0.49168 1.31917 1.15686 -2.96621 0.08877 1.42520 1.31095 -0.00212 -0.76928 0.24480 -0.06691 -0.20228 0.73510 -1.54961 -1.07260 -0.09519 0.03452 1.06386 -0.40776 -0.24694 -0.38866 0.18225 -0.26916 -0.99409 0.14819 -0.00323 -0.00136 0.00142 0.00627 0.01837 -0.00354 -0.01337 -0.02122 -0.04888 -0.13062 0.00148 -0.02315 0.00720 -0.00552 0.01212 -0.11074 -0.02447 -0.00620 0.00528 -0.00018 0.00059 0.00097 -0.00450 -0.02372 -0.03739 -0.07519 0.00860 -0.00572 -0.00250 -0.00412 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74108 1.22731 0.97861 1.00429 1.14750 0.59957 1.79761 1.79646 1.79604 0.20962 0.20937 0.20838 0.70169 0.68984 0.69610 0.52207 0.42271 0.31017 0.74109 1.22728 0.97850 1.00817 1.07945 0.86698 1.79507 1.79443 1.80434 0.21200 0.21228 0.21051 0.64894 0.63772 0.76850 0.54157 0.53624 0.75670 1.13287 0.85890 0.98032 1.02032 1.23023 1.20220 0.82466 0.49985 0.48535 0.28551 1.13287 0.85888 0.98144 1.01424 1.20597 0.96016 1.09170 0.49046 0.35651 0.44141 1.15936 0.83100 0.84081 0.71482 1.05106 1.04695 0.95465 0.23927 0.27104 0.11095 1.15991 0.83033 0.87102 0.85893 1.07753 0.84361 0.96603 0.37944 0.16390 0.30293 1.16002 0.82990 0.91380 0.83608 0.95341 0.88019 0.99362 0.10545 0.18865 0.20587 1.16021 0.82983 0.91970 0.92699 0.87208 0.90439 0.98401 0.05709 0.21117 0.22114 1.16051 0.82952 0.96282 0.76144 0.87714 0.84730 0.96038 0.19138 0.20301 0.17401 1.16051 0.82953 0.96243 0.76106 0.82006 1.02337 0.84237 0.20444 0.16216 0.20428 1.17451 0.81413 0.72991 0.71774 0.82681 0.80280 0.89177 0.13052 0.09625 0.30837 1.17436 0.81426 0.73669 0.61429 0.88972 0.89708 0.83764 0.11379 0.15439 0.12717 1.17439 0.81420 0.72247 0.77050 0.79267 0.88763 0.94574 0.10889 0.17689 0.26894 1.17450 0.81385 0.75700 0.58918 0.79098 0.86109 0.90102 -0.04503 0.15127 0.05510 1.17439 0.81401 0.75826 0.54615 0.91796 0.80815 0.88594 -0.05998 0.15408 0.16398 1.17438 0.81406 0.75576 0.55249 0.92571 0.82358 0.86772 0.01795 0.18465 0.11218 1.17438 0.81405 0.75637 0.55554 0.92612 0.81310 0.87055 0.02965 0.19172 0.13502 1.17442 0.81402 0.75974 0.56310 0.91968 0.80484 0.87440 0.04344 0.18224 0.17403 1.17441 0.81404 0.77303 0.35443 0.82962 0.85491 0.89249 0.01661 0.10802 0.02524 1.17432 0.81398 0.74107 0.62971 0.82476 0.89584 0.91565 -0.01729 0.07584 0.09270 1.17460 0.81392 0.78421 0.30741 0.83693 0.80941 0.87529 0.18593 0.20899 0.12742 1.17460 0.81393 0.78491 0.30535 0.80721 0.90824 0.80491 0.21348 0.09503 0.21397 0.50844 0.16188 0.51368 0.23704 0.51067 0.22413 0.49949 0.20743 0.50895 0.21666 0.51125 0.22586 0.48405 0.17865 0.50461 0.21081 0.50434 0.19692 0.50718 0.20395 0.50897 0.22038 0.49321 0.19812 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.941588 0.180233 -0.520196 -0.533641 -0.219924 -0.453623 -0.066984 -0.086609 0.032488 0.029786 -0.492817 -0.359381 -0.662334 -0.048956 -0.162947 -0.228490 -0.266504 -0.309921 0.157215 -0.146585 -0.124107 -0.121627 0.329678 0.249279 0.265200 0.293085 0.274391 0.262890 0.337296 0.284584 0.298742 0.288863 0.270650 0.308674 0.00000 5.52886134e-01 1.25848224e+00 -1.00927181e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4053 3.1987 -2.5653 4.3345 -186.1596 -144.7160 -147.2491 25.6941 9.5214 12.9798 -26.7847 14.6589 12.1258 25.6941 9.5214 12.9798 -20.9258 27.0844 -31.2667 -23.9493 -15.2625 -81.4025 -31.2484 6.2534 -9.6628 -23.8748 -14824.0135 -2671.3318 -885.7054 -531.1674 812.4772 -395.3310 231.9358 265.6361 269.9399 -3012.1156 -2566.6409 -574.6543 386.8858 66.3017 -209.1076 0 -1737.9054076 7.41E-9 1.785E-5 -19.9137771,10.8985462,9.0152309,19.1029302,7.0789577,9.6501614 C01 [X(C12H12N6O2S2)] 0.5528861 1.2584822 -1.0092718 @ -0.000035188 -0.000013075 -0.000086449 0.000006381 0.000006142 -0.000017184 0.000016268 0.000018217 0.000072692 -0.000001061 0.000002326 -0.000006518 -0.000017547 -0.000018441 -0.000013389 -0.000036326 -0.000048524 -0.000012928 -0.000001698 -0.000004168 0.000003313 -0.000005799 0.000000884 -0.000002310 0.000004615 -0.000004314 -0.000003794 0.000000946 -0.000008895 0.000005090 0.000031285 0.000062050 0.000046533 0.000004557 0.000004504 0.000002914 -0.000006240 0.000009267 0.000008612 0.000049547 -0.000019190 -0.000013638 -0.000010262 0.000006717 0.000003833 -0.000008393 0.000009102 -0.000005468 0.000008317 -0.000006361 0.000001848 -0.000001305 -0.000005363 0.000001996 0.000010842 0.000009672 -0.000009109 -0.000002308 -0.000004329 -0.000002203 -0.000001934 -0.000010951 0.000007196 -0.000002206 -0.000002369 0.000000106 -0.000012418 -0.000005828 -0.000008088 -0.000003687 -0.000003289 0.000004830 -0.000001015 -0.000002883 0.000007736 0.000000037 0.000007408 0.000004305 -0.000000961 0.000000288 0.000005460 -0.000000149 0.000001373 0.000002710 0.000009798 0.000008653 -0.000006980 -0.000002062 0.000017036 0.000005317 0.000007034 0.000003440 0.000000763 -0.000000195 -0.000008022 0.000002087 0.000000137 -0.000000007 -0.000000242 0.000000989 -0.000001070 0.000000957 324.2973999999998 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,19,20,14,11,9,10,5,7,8,6,3,4,2,1/E:(1,2)(3,4)(7,8)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,11.3,13.1,14.1,16.2,17.2,19.1,20.1/rA:34SSO1O1NNN2N2N1N1CCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;;;s2s5s6;s5;s2s12;s1;s14;s14;s15;s16;s7s17s18;s8;s9s20;s10s20;s11;s12;s12;s5;s13;s13;s6;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000281337 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H12N6O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2973999999998 0 1 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,19,20,14,11,9,10,5,7,8,6,3,4,2,1/E:(1,2)(3,4)(7,8)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,11.3,13.1,14.1,16.2,17.2,19.1,20.1/rA:34SSO1O1NNN2N2N1N1CCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;;;s2s5s6;s5;s2s12;s1;s14;s14;s15;s16;s7s17s18;s8;s9s20;s10s20;s11;s12;s12;s5;s13;s13;s6;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19013.inp" -scrdir="/scratch/" chk=000281337-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 000281337 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 32 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000178 0.000055 0.094544 0.029638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.846379e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.3391643648 260 600 260 87 87 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2973999999998 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,19,20,14,11,9,10,5,7,8,6,3,4,2,1/E:(1,2)(3,4)(7,8)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,11.3,13.1,14.1,16.2,17.2,19.1,20.1/rA:34SSO1O1NNN2N2N1N1CCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;;;s2s5s6;s5;s2s12;s1;s14;s14;s15;s16;s7s17s18;s8;s9s20;s10s20;s11;s12;s12;s5;s13;s13;s6;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.526642 0.000000 1.632190 4.947277 0.000000 1.630416 5.359525 2.860294 0.000000 3.413966 2.767589 3.498889 4.875263 0.000000 1.928882 2.712086 2.918028 2.838896 2.385003 0.000000 6.088105 8.868862 6.789265 6.716227 6.749507 6.785148 0.000000 6.810319 9.343661 7.285270 7.642566 7.010696 7.450874 1.295532 0.000000 9.749486 12.642765 9.930198 10.501076 10.134737 10.685182 4.358471 3.473190 0.000000 9.666352 11.083791 10.227813 10.569139 8.964218 9.790666 4.289781 3.465426 4.462374 0.000000 2.836040 1.982790 3.057953 4.049701 1.434045 1.473465 7.466964 7.918556 11.078043 10.086006 0.000000 4.310478 2.784038 4.785233 5.586402 1.480907 2.928757 6.655870 6.920920 10.203898 8.393394 2.381206 0.000000 5.179372 1.898642 5.674131 6.247294 2.480372 3.422817 8.102909 8.420995 11.737833 9.686039 2.725981 1.565164 0.000000 1.890552 5.511858 2.847358 2.839668 3.734426 2.975996 4.198548 4.945859 7.960736 7.872104 3.835445 4.281692 5.534451 0.000000 2.843187 5.868037 3.142696 4.108817 3.528270 3.704305 3.792870 4.192532 7.121114 7.101656 4.094978 4.131662 5.586996 1.407889 0.000000 2.824671 6.317820 4.064448 3.062310 4.864990 3.757311 3.714842 4.750954 7.768848 7.633112 4.887633 5.112221 6.282696 1.403009 2.485310 0.000000 4.150633 6.960308 4.517885 5.228721 4.558375 4.908993 2.533166 2.790733 5.797031 5.800088 5.322330 4.852853 6.383144 2.410754 1.405690 2.858052 0.000000 4.138024 7.345468 5.198902 4.456857 5.654559 4.950927 2.402906 3.563504 6.565572 6.432101 5.953790 5.709800 7.000881 2.404121 2.846924 1.410644 2.476068 0.000000 4.653157 7.618732 5.376554 5.359692 5.516207 5.419149 1.439581 2.307305 5.462618 5.392535 6.127025 5.584638 7.034797 2.762741 2.442508 2.448433 1.424191 1.418394 0.000000 8.279767 10.737723 8.805372 9.008538 8.468141 8.890698 2.317065 1.539825 2.669135 2.669797 9.395322 8.258230 9.715291 6.397099 5.723149 6.028716 4.325679 4.712650 3.664153 0.000000 9.037060 11.761005 9.361859 9.786386 9.338177 9.843796 3.350010 2.450614 1.191208 3.514463 10.282153 9.294013 10.802955 7.193936 6.407316 6.931922 5.028336 5.671033 4.566408 1.478219 0.000000 8.991049 10.867126 9.539133 9.829541 8.659644 9.322563 3.303255 2.446650 3.512336 1.191320 9.709008 8.243438 9.625115 7.143253 6.398462 6.851549 5.033144 5.589135 4.523188 1.478862 2.448221 0.000000 2.981076 2.559533 2.669171 4.170620 2.112198 2.189230 8.097446 8.509632 11.509526 10.845729 1.103099 3.337230 3.602644 4.279415 4.482254 5.445309 5.803998 6.575722 6.718714 10.023351 10.797366 10.416702 0.000000 5.113697 3.744842 5.450344 6.476203 2.128775 3.947937 6.523361 6.594792 9.774764 7.744848 3.336492 1.102661 2.220840 4.788520 4.340726 5.614517 4.810079 5.982184 5.611593 7.864428 8.874552 7.699953 4.171481 0.000000 3.959714 3.191782 4.779165 5.065680 2.100720 2.643242 5.953872 6.375453 9.769681 7.925965 2.696922 1.101651 2.188653 3.699247 3.772230 4.293984 4.402548 4.856996 4.892387 7.678643 8.801680 7.721104 3.760166 1.795614 0.000000 4.118835 3.206271 3.814934 5.641767 1.027194 3.279148 7.326741 7.436592 10.389569 9.306878 2.062626 2.121229 2.899049 4.475937 4.039638 5.703238 5.024666 6.435415 6.139047 8.892754 9.662869 9.040215 2.304196 2.394569 2.978253 0.000000 5.707251 2.482146 6.436193 6.592663 3.393023 3.887764 8.226978 8.614867 12.004063 9.649398 3.543789 2.218440 1.100567 5.939054 6.115281 6.468807 6.790885 7.112822 7.248840 9.816687 11.003664 9.652007 4.501633 2.764122 2.400626 3.935088 0.000000 6.025380 2.465779 6.296416 7.185382 2.972412 4.347254 8.827993 9.015646 12.232676 10.089155 3.382624 2.228463 1.102350 6.392933 6.274879 7.236545 7.036196 7.905707 7.804705 10.292828 11.331394 10.109721 4.052579 2.469947 3.092472 3.020149 1.806249 0.000000 2.394983 2.731611 3.446494 2.714926 3.286565 1.039632 7.553675 8.311890 11.552054 10.651694 2.108633 3.713018 3.849040 3.705838 4.621142 4.268776 5.817927 5.545729 6.197468 9.720535 10.700300 10.178034 2.612215 4.788340 3.400434 4.120215 4.171129 4.786506 0.000000 2.941122 5.563646 2.709289 4.433637 3.027269 3.690028 4.714408 4.908330 7.648181 7.669738 3.697491 3.920959 5.345009 2.172071 1.093541 3.460080 2.191820 3.939692 3.450394 6.446347 7.020289 7.036175 3.902508 4.087317 3.858876 3.305395 6.042958 5.892327 4.657124 0.000000 2.918609 6.382572 4.356381 2.567275 5.375147 3.798239 4.600611 5.724575 8.671205 8.514658 5.123218 5.600767 6.573260 2.172203 3.464070 1.094318 3.951572 2.198537 3.455409 6.910964 7.835459 7.743494 5.661922 6.246329 4.731917 6.274518 6.672526 7.592774 4.043662 4.341260 0.000000 5.026282 7.508588 5.143760 6.219553 4.924674 5.697448 2.784929 2.509176 5.234537 5.318963 5.885446 5.206202 6.770549 3.417222 2.183288 3.951558 1.093839 3.458333 2.180847 4.004717 4.541139 4.597348 6.315922 4.945213 4.922286 5.204181 7.233773 7.284900 6.662643 2.553389 5.045229 0.000000 5.014361 8.132608 6.175233 5.064303 6.628803 5.767058 2.563945 3.852065 6.628759 6.460042 6.870559 6.559155 7.772109 3.412954 3.940450 2.189921 3.454406 1.094131 2.168040 4.698265 5.706987 5.602149 7.532407 6.831311 5.625385 7.449429 7.761407 8.713381 6.249411 5.033491 2.564388 4.341445 0.000000 8.426221 11.021624 9.110361 8.967898 8.914321 9.065089 2.345613 2.178516 3.208818 3.206305 9.725119 8.659431 10.068793 6.539087 6.090032 5.936319 4.750373 4.543337 3.784845 1.111072 2.124818 2.122527 10.391710 8.367165 7.963406 9.439357 10.084938 10.732261 9.815562 6.936518 6.694357 4.663248 4.274604 0.000000 C12H12N6O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2973999999998 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,19,20,14,11,9,10,5,7,8,6,3,4,2,1/E:(1,2)(3,4)(7,8)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,11.3,13.1,14.1,16.2,17.2,19.1,20.1/rA:34SSO1O1NNN2N2N1N1CCCC3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;;;s2s5s6;s5;s2s12;s1;s14;s14;s15;s16;s7s17s18;s8;s9s20;s10s20;s11;s12;s12;s5;s13;s13;s6;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4125576 0.0957798 0.0840177 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= 13530 NPrTT= 68392 LenC2= 10768 LenP2D= 32906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.23D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1737.27117567242 -1737.24215376380 0.029021908620 -1734.58639522058 2.655758543215 -1737.36139544824 -2.775000227659 -1737.71502426786 -0.353628819616 -1737.48905744975 0.225966818110 -1737.82230980012 -0.333252350373 -1737.89943891294 -0.077129112816 -1737.90192409698 -0.002485184042 -1737.90389622267 -0.001972125688 -1737.90517654427 -0.001280321603 -1737.90535744703 -0.000180902763 -1737.90539765484 -0.000040207810 -1737.90540615289 -0.000008498049 -1737.90538158188 0.000024571008 -1737.90538124186 0.000000340027 -1737.90538182482 -0.000000582962 -1737.90538214860 -0.000000323776 -1737.90538229860 -0.000000150002 -1737.90538230895 -0.000000010350 -1737.90538231090 -0.000000001949 -1737.90538231118 -0.000000000282 -1737.90538231122 -0.000000000045 -1737.90538231112 0.000000000100 -1737.90538231 24 1.731323259209e+03 -7.905005009235e+03 2.526437203350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539428. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 8.53D+02 1.20D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.31D+02 3.59D+00. 102 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.65D+00 1.75D-01. 102 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.63D-03 8.12D-03. 94 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 9.70D-07 8.61D-05. 21 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.20D-10 8.72D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.26D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 526 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.491 -7.044 219.679 -12.848 5.703 166.700 585.708 -23.189 465.578 -55.581 24.736 415.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2958.600S 2018-03-23T19:04:11.000+01:00 -88.30973 -88.09705 -18.78193 -18.78110 -14.10242 -14.10025 -14.05696 -14.05598 -14.05310 -14.03646 -10.04284 -10.01583 -9.98926 -9.98831 -9.98811 -9.98809 -9.96153 -9.96124 -9.96121 -9.95885 -9.95834 -9.94760 -7.90118 -7.69737 -5.92111 -5.91924 -5.91830 -5.72031 -5.71652 -5.70670 -1.00457 -0.98735 -0.90518 -0.89515 -0.88215 -0.87142 -0.84139 -0.82875 -0.80120 -0.74636 -0.73210 -0.72566 -0.68843 -0.66920 -0.62303 -0.60478 -0.57671 -0.56823 -0.56599 -0.55883 -0.52091 -0.50872 -0.50560 -0.49013 -0.46864 -0.45587 -0.45569 -0.43997 -0.43677 -0.42845 -0.41810 -0.40837 -0.40277 -0.39869 -0.39441 -0.37545 -0.36983 -0.35836 -0.35650 -0.34882 -0.34198 -0.34073 -0.33824 -0.33537 -0.32518 -0.32477 -0.31171 -0.28606 -0.28093 -0.27877 -0.26523 -0.25838 -0.25421 -0.24458 -0.23813 -0.23233 -0.21108 -0.16232 -0.11219 -0.08777 -0.08183 -0.08090 -0.06108 -0.04442 -0.03710 -0.03072 -0.02316 -0.02032 -0.00670 0.01275 0.03655 0.04051 0.06169 0.06983 0.07452 0.08498 0.09479 0.09741 0.09817 0.10682 0.11778 0.11989 0.12644 0.12724 0.13203 0.14392 0.14588 0.15891 0.17201 0.17616 0.18602 0.18811 0.19519 0.19689 0.21099 0.21888 0.22327 0.24546 0.26079 0.26840 0.27032 0.27284 0.27948 0.28182 0.28622 0.29492 0.29942 0.30117 0.31255 0.31376 0.32045 0.33018 0.33479 0.34330 0.34895 0.35647 0.35857 0.36157 0.36337 0.37820 0.38357 0.38692 0.39384 0.39406 0.40458 0.41609 0.43558 0.43759 0.44505 0.44698 0.44957 0.45182 0.49256 0.49993 0.50569 0.52500 0.53317 0.54164 0.55060 0.56299 0.56853 0.57075 0.57696 0.58750 0.59682 0.60002 0.60578 0.61229 0.61637 0.62004 0.63332 0.63810 0.65275 0.67639 0.67873 0.69697 0.70821 0.72189 0.74442 0.76354 0.77492 0.77938 0.79611 0.80450 0.80666 0.82451 0.84710 0.85752 0.86955 0.89095 0.90046 0.90366 0.90744 0.93577 0.95480 0.97930 0.98397 0.99460 1.00189 1.01167 1.01986 1.05300 1.07334 1.08332 1.10557 1.13390 1.14286 1.20337 1.22670 1.26600 1.27038 1.28725 1.30202 1.33178 1.34960 1.40092 1.40882 1.44440 1.45463 1.57409 5.05278 5.05803 5.12700 5.13831 5.15180 5.20236 7.31761 7.43412 22.22802 22.34449 22.44055 22.49320 22.52188 22.52617 22.52787 22.56888 22.58202 22.59223 22.66528 22.72900 31.34569 31.41783 31.43703 31.44567 31.44606 31.50537 41.41063 41.43715 191.54736 191.68136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.941725 0.180293 -0.520263 -0.533662 -0.219985 -0.453634 -0.066990 -0.086593 0.032499 0.029772 -0.493026 -0.359291 -0.662334 -0.048774 -0.162970 -0.228510 -0.266610 -0.309942 0.157305 -0.146755 -0.124088 -0.121590 0.329724 0.249270 0.265157 0.293119 0.274380 0.262890 0.337289 0.284528 0.298777 0.288898 0.270663 0.308725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O N N N N N N C C C C C C C C C C C C 0.941725 0.180293 -0.520263 -0.533662 0.073134 -0.116345 -0.066990 -0.086593 0.032499 0.029772 -0.163302 0.155137 -0.125064 -0.048774 0.121558 0.070267 0.022289 -0.039279 0.157305 0.161971 -0.124088 -0.121590 0.00000 7.62029867e-01 1.33302102e+00 -7.41931877e-01 3.51490737e+02 -7.04350123e+00 2.19679104e+02 -1.28481163e+01 5.70333200e+00 1.66699772e+02 -7.4201 -2.9072 -1.0210 -0.0023 -0.0022 -0.0009 9.9791 15.8671 23.7622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4689 15.8247 23.6156 36.3277 42.4517 60.4873 64.8544 90.6333 101.8023 111.7630 132.1972 142.3514 172.5844 178.0831 205.9070 209.6347 244.0942 253.7403 268.2885 321.7643 330.7754 351.8337 362.6450 377.9898 407.7226 418.0500 426.6923 436.6126 459.1682 495.0426 519.1209 551.7314 563.3713 578.1402 594.5747 615.8546 648.5140 666.5951 672.1500 723.7671 734.8660 792.6527 797.3743 810.4042 847.6103 861.6553 868.5384 898.0802 918.7676 919.8902 939.0535 943.3502 987.5680 993.5945 995.0204 997.2756 1011.5080 1025.8827 1046.5548 1107.3455 1110.5545 1149.6371 1150.4805 1174.7870 1187.2504 1203.0234 1227.1854 1257.0107 1263.1902 1284.7482 1287.4048 1336.9401 1372.7084 1381.4746 1396.4387 1407.3656 1438.2179 1451.2768 1457.4589 1457.9147 1578.7514 1593.7552 2210.5805 2212.3985 2970.9770 3034.6691 3040.8436 3059.0667 3103.6793 3124.5746 3159.3804 3164.8229 3177.0708 3181.9179 3370.2396 3483.6360 7.7327 6.9533 5.0491 9.5035 5.4219 6.4461 10.2253 4.1782 8.1446 11.7706 4.7823 8.7100 9.9126 7.2858 8.8164 10.4649 5.0500 6.3575 4.0628 7.9047 8.5381 9.3887 8.4704 4.9858 3.5984 5.5363 6.7674 7.9087 5.0993 6.9524 3.3787 3.4562 12.3668 3.5493 7.9505 7.2899 2.7147 6.5159 3.6443 1.9453 3.6617 9.4001 2.1183 3.7371 1.2775 1.5880 1.5071 8.5400 3.0121 4.0424 9.0784 5.9394 1.3882 4.3530 1.4010 2.0804 3.6919 1.6391 2.5197 1.2845 1.2168 1.7273 1.7135 1.8705 1.6056 1.2489 1.5228 1.1899 1.1811 1.3593 1.2645 1.1736 1.4506 5.5252 10.2601 4.2981 1.2119 1.0899 1.6325 1.3230 6.6233 7.2824 12.6028 12.5961 1.0809 1.0569 1.0609 1.0876 1.1064 1.1088 1.0892 1.0884 1.0971 1.0977 1.0758 1.0759 0.0004 0.0010 0.0017 0.0074 0.0058 0.0139 0.0253 0.0202 0.0497 0.0866 0.0492 0.1040 0.1740 0.1361 0.2202 0.2710 0.1773 0.2412 0.1723 0.4822 0.5504 0.6847 0.6563 0.4197 0.3524 0.5701 0.7259 0.8883 0.6334 1.0038 0.5365 0.6199 2.3126 0.6990 1.6560 1.6290 0.6727 1.7059 0.9701 0.6004 1.1651 3.4798 0.7935 1.4461 0.5408 0.6947 0.6698 4.0582 1.4981 2.0154 4.7167 3.1142 0.7977 2.5320 0.8172 1.2190 2.2255 1.0164 1.6260 0.9280 0.8842 1.3451 1.3363 1.5210 1.3334 1.0649 1.3512 1.1078 1.1104 1.3219 1.2348 1.2360 1.6105 6.2127 11.7882 5.0158 1.4769 1.3525 2.0431 1.6569 9.7264 10.8985 36.2854 36.3255 5.6210 5.7348 5.7799 5.9965 6.2794 6.3780 6.4057 6.4230 6.5244 6.5478 7.1993 7.6926 2.0130 0.6851 0.3206 0.3708 1.6144 0.8258 3.3619 0.8356 2.4233 1.8951 2.8938 4.5202 0.7321 15.4779 4.8735 5.1268 4.6133 9.9434 6.5551 13.5921 6.7633 12.9905 1.5605 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