Gaussian 09 GINC-KIMIK2070 CBGUSER 000187458 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.17709999999977 0 1 AuxInfo=1/0/N:25,24,23,22,21,20,17,19,18,16,9,10,11,12,14,15,13,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,22.1,23.1/rA:41OOOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s4s9;s5s9;s1s10;s1s3s11;s6s7s12;s3s8;s15;s16;s17;s18;s16;s19s20;s18;s19;s22;s23s24;s9;s10;s11;s12;s13;s2;s4;s5;s6;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7618.inp" -scrdir="/scratch/" chk=000187458.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187458 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 12 13 9 31 13 15 10 32 11 33 14 34 14 15 10 11 26 12 27 13 28 14 29 30 16 17 20 18 35 19 22 21 23 21 36 37 24 38 25 39 25 40 41 1.4329 1.4498 1.4344 0.9869 1.4338 1.4047 1.4214 0.9827 1.435 0.9852 1.3759 0.9966 1.1999 1.2047 1.5438 1.544 1.116 1.5439 1.1223 1.5439 1.1191 1.5304 1.1166 1.111 1.477 1.3808 1.4284 1.4266 1.0942 1.4211 1.4327 1.431 1.4321 1.3713 1.0939 1.0899 1.3713 1.09 1.3718 1.0893 1.4273 1.0892 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 9 13 10 11 14 2 2 2 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 10 10 14 1 1 1 3 3 11 6 6 7 3 3 8 15 15 17 16 16 18 17 17 19 18 18 21 16 16 21 19 19 20 18 18 24 19 19 25 22 22 25 23 23 24 1 2 3 4 5 6 9 9 9 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 31 15 32 33 34 10 11 26 11 26 26 9 12 27 12 27 27 9 13 28 13 28 28 10 14 29 14 29 29 3 11 30 11 30 30 7 12 12 8 16 16 17 20 20 18 35 35 19 22 22 21 23 23 21 36 36 20 37 37 24 38 38 25 39 39 25 40 40 24 41 41 114.8991 110.1346 118.2924 112.0082 109.8635 112.8984 109.2699 103.1858 108.2362 114.1026 111.3709 110.222 109.6998 111.4295 102.92 110.3257 111.0594 111.2025 107.3594 102.4448 110.5361 115.0988 110.118 110.9427 109.0133 103.351 109.8022 110.9024 112.753 110.5929 100.0314 113.8153 109.8424 104.7362 112.4223 114.9293 121.3765 107.3853 131.2163 120.5367 109.3715 130.0607 118.5848 120.6238 120.7872 120.0491 120.5703 119.3804 119.2704 121.4216 119.3079 119.3226 119.0518 121.6255 119.9325 118.4797 121.5874 120.6371 118.7117 120.651 120.3519 118.6515 120.9966 120.3667 118.6483 120.985 120.3443 120.9664 118.6892 120.5773 120.8427 118.58 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 13 13 13 12 12 12 31 31 31 15 15 15 13 13 32 32 32 33 33 33 34 34 2 2 2 11 11 11 26 26 26 2 2 2 10 10 10 26 26 26 4 4 4 9 9 9 27 27 27 5 5 5 9 9 9 28 28 28 1 1 10 10 29 29 3 3 8 8 15 15 20 20 15 15 17 17 16 16 35 35 17 17 22 22 17 17 19 19 18 18 23 23 18 18 21 21 16 16 36 36 18 18 38 38 19 19 39 39 22 22 40 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 13 13 13 9 9 9 13 13 13 15 15 10 10 10 11 11 11 14 14 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 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 10 14 29 3 11 30 10 11 26 1 11 30 8 16 9 12 27 9 13 28 7 12 4 12 27 4 12 27 4 12 27 5 13 28 5 13 28 5 13 28 1 14 29 1 14 29 1 14 29 1 3 30 1 3 30 1 3 30 6 7 6 7 6 7 17 20 17 20 18 35 18 35 21 36 21 36 19 22 19 22 21 23 21 23 24 38 24 38 20 37 20 37 25 39 25 39 19 37 19 37 25 40 25 40 24 41 24 41 23 41 23 41 64.2754 -177.7145 -59.7017 -162.8953 -51.7683 78.7041 50.7999 172.551 -70.642 -91.6658 150.2654 24.8142 -8.2285 173.6039 -67.3507 55.1209 174.373 -81.2661 157.126 38.8614 1.5853 -179.9339 -76.348 160.5271 36.7532 168.7459 45.6209 -78.153 43.1761 -79.9489 156.2772 94.3021 -152.385 -26.0908 -147.264 -33.9512 92.343 -21.0908 92.222 -141.4838 178.2925 65.1481 -59.4938 -59.5966 -172.741 62.6171 64.0944 -49.0499 -173.6919 151.2902 -100.4717 23.3892 35.137 143.3751 -92.764 -90.7333 17.5047 141.3656 121.4886 -60.2357 -121.8277 56.448 4.029 -177.6953 163.815 -16.9356 -14.1227 165.1266 179.6572 -0.1953 0.4092 -179.4433 -179.5289 0.2255 -0.2962 179.4582 -0.2321 179.8518 179.6221 -0.294 -0.0547 -179.9632 179.8632 -0.0453 179.9608 0.0073 0.0447 -179.9088 0.1678 -179.6718 -179.9261 0.2343 0.0185 179.9712 -179.8878 0.0649 0.003 179.8394 -179.7437 0.0928 -0.0165 -179.981 179.9359 -0.0286 0.01 179.9787 -179.9416 0.0271 -0.0112 -179.9806 179.9541 -0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13181 LenP2D= 41025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.61D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00260 0.00408 0.00477 0.00648 0.00810 0.00941 0.01253 0.01608 0.01674 0.01703 0.01709 0.01727 0.01730 0.01911 0.01932 0.01942 0.02013 0.02043 0.02068 0.02075 0.02095 0.02115 0.02172 0.02211 0.02275 0.02675 0.03098 0.04682 0.04818 0.04846 0.05190 0.05290 0.05420 0.05656 0.05887 0.06223 0.06399 0.06917 0.06985 0.07281 0.08245 0.09678 0.10701 0.11192 0.14597 0.15505 0.15856 0.15989 0.15996 0.16000 0.16001 0.16002 0.16007 0.16037 0.16296 0.16711 0.16825 0.18083 0.19278 0.19809 0.20644 0.22001 0.22296 0.22648 0.23489 0.23583 0.24367 0.24734 0.24962 0.25166 0.25679 0.25735 0.27046 0.27843 0.28101 0.29601 0.29891 0.31454 0.31738 0.32010 0.32215 0.32589 0.34330 0.34384 0.34805 0.34819 0.34824 0.34895 0.34907 0.35192 0.35783 0.36757 0.37063 0.38592 0.39161 0.39462 0.39790 0.40098 0.40383 0.41057 0.41166 0.41686 0.42702 0.45167 0.47201 0.47498 0.48286 0.48686 0.49436 0.49786 0.50145 0.50328 0.50856 0.53848 0.94490 1.02902 RFO step: Lambda=-3.65256809D-08. 1 2 0.00051628 0.00000015 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.76477 2.79654 2.76650 1.87404 2.72019 2.69177 2.76101 1.88120 2.75608 1.87574 2.68861 1.88045 2.33710 2.36364 2.90230 2.90521 2.10359 2.95307 2.09849 2.89808 2.09693 2.88758 2.10754 2.09684 2.80454 2.65135 2.71533 2.69850 2.07134 2.74181 2.71291 2.71315 2.70780 2.63100 2.06428 2.07149 2.63807 2.07179 2.64076 2.07193 2.70701 2.06974 2.07035 1.94928 1.87906 2.03268 1.88463 1.86826 1.91077 1.94489 1.85031 1.91808 1.97212 1.87643 1.90181 1.82856 1.97825 1.94537 1.88904 1.92075 1.89988 1.92254 1.88109 1.94638 1.89608 1.90761 1.90931 1.91610 1.85368 1.94686 1.98029 1.88366 1.88410 1.83415 1.91498 1.92038 1.90749 1.92631 1.95658 2.12790 1.91075 2.24452 2.13602 1.94173 2.20539 2.05773 2.12801 2.09745 2.10926 2.07553 2.09840 2.07705 2.12666 2.07948 2.07510 2.07528 2.13281 2.09344 2.07335 2.11640 2.11408 2.07342 2.09569 2.10542 2.07474 2.10302 2.10624 2.07641 2.10053 2.09787 2.09871 2.08660 2.10208 2.09620 2.08491 1.09590 -3.03987 -0.99125 3.12532 -1.10892 1.05160 0.96549 3.11780 -1.11267 -1.64468 2.58448 0.42506 -0.04888 3.10235 -3.00110 -0.94529 1.20536 -0.91016 -2.97612 1.21116 0.02548 -3.11141 -1.14509 3.02241 0.94816 3.05686 0.94116 -1.13308 0.95773 -1.15797 3.05097 1.13363 -3.09282 -1.01059 -3.01448 -0.95775 1.12449 -0.92992 1.12681 -3.07414 -3.00321 1.20909 -0.87784 -0.98292 -3.05379 1.14245 1.10451 -0.96637 -3.05331 3.08222 -1.19842 0.94303 0.99935 3.00189 -1.13984 -1.08181 0.92073 3.06218 -2.90114 0.24555 -0.79467 2.35202 1.29202 -1.84447 3.13186 -0.00935 0.00037 -3.14084 -3.14099 0.00115 0.00023 -3.14081 3.14087 -0.00026 -0.00034 -3.14146 0.00016 3.14133 3.14119 -0.00082 -0.00045 3.14124 3.14156 0.00006 -3.14095 0.00069 0.00022 -3.14133 0.00034 -3.14152 -3.14135 -0.00002 -0.00033 3.14155 3.14136 0.00006 0.00005 -3.14128 3.14116 -0.00016 -0.00025 3.14133 3.14131 -0.00030 0.00032 -3.14146 -3.14157 -0.00016 -0.00002 -3.14144 3.14159 0.00017 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00005 0.00000 0.00001 0.00007 -0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00007 0.00011 0.00012 -0.00016 -0.00005 -0.00020 -0.00025 -0.00014 -0.00029 -0.00015 -0.00004 -0.00019 -0.00005 0.00005 0.00000 -0.00017 -0.00007 -0.00012 -0.00023 -0.00014 -0.00018 0.00018 0.00014 0.00024 0.00015 0.00010 0.00020 0.00025 0.00020 0.00031 -0.00061 -0.00065 -0.00071 -0.00075 -0.00069 -0.00072 -0.00019 -0.00023 -0.00009 -0.00013 -0.00004 -0.00003 0.00000 0.00001 0.00006 0.00007 0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00009 0.00003 -0.00001 -0.00014 0.00004 0.00004 0.00008 0.00002 0.00003 0.00016 -0.00002 -0.00001 -0.00003 -0.00012 0.00000 -0.00001 0.00012 0.00001 0.00003 0.00000 -0.00015 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00014 0.00003 0.00003 -0.00014 0.00002 -0.00008 -0.00002 -0.00005 0.00001 -0.00001 0.00012 -0.00006 -0.00006 -0.00001 0.00010 0.00000 -0.00006 0.00003 -0.00002 0.00013 0.00002 -0.00003 0.00001 -0.00011 0.00001 -0.00001 0.00005 -0.00012 -0.00002 0.00010 0.00001 -0.00009 -0.00004 0.00000 0.00003 0.00008 0.00002 -0.00009 0.00006 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00010 -0.00005 0.00009 -0.00018 -0.00021 -0.00020 0.00055 0.00049 0.00040 0.00006 0.00016 0.00004 -0.00013 -0.00002 0.00026 0.00021 0.00032 0.00068 0.00066 0.00069 0.00003 -0.00004 -0.00017 -0.00012 -0.00012 -0.00009 -0.00004 -0.00004 -0.00008 -0.00003 -0.00003 -0.00017 -0.00005 -0.00019 -0.00024 -0.00011 -0.00026 -0.00013 -0.00001 -0.00015 0.00007 0.00015 0.00012 -0.00001 0.00007 0.00004 -0.00007 0.00001 -0.00002 0.00027 0.00023 0.00033 0.00024 0.00020 0.00029 0.00031 0.00027 0.00037 -0.00064 -0.00071 -0.00070 -0.00077 -0.00073 -0.00080 -0.00065 -0.00072 -0.00054 -0.00062 -0.00005 -0.00002 0.00002 0.00005 0.00009 0.00009 0.00002 0.00002 -0.00004 -0.00003 -0.00007 -0.00006 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00005 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 2.76478 2.79663 2.76653 1.87403 2.72005 2.69182 2.76105 1.88128 2.75610 1.87577 2.68877 1.88044 2.33709 2.36361 2.90217 2.90521 2.10358 2.95319 2.09849 2.89812 2.09693 2.88743 2.10752 2.09684 2.80455 2.65135 2.71534 2.69851 2.07134 2.74181 2.71291 2.71315 2.70780 2.63100 2.06427 2.07149 2.63807 2.07179 2.64076 2.07193 2.70702 2.06974 2.07035 1.94914 1.87908 2.03271 1.88449 1.86829 1.91069 1.94488 1.85027 1.91810 1.97210 1.87655 1.90174 1.82850 1.97824 1.94547 1.88904 1.92069 1.89991 1.92252 1.88122 1.94640 1.89605 1.90762 1.90921 1.91612 1.85367 1.94691 1.98016 1.88364 1.88420 1.83416 1.91489 1.92034 1.90750 1.92634 1.95665 2.12792 1.91067 2.24459 2.13599 1.94172 2.20542 2.05773 2.12802 2.09744 2.10926 2.07556 2.09837 2.07705 2.12666 2.07947 2.07510 2.07529 2.13280 2.09344 2.07334 2.11640 2.11408 2.07343 2.09568 2.10542 2.07475 2.10301 2.10624 2.07641 2.10054 2.09788 2.09872 2.08659 2.10207 2.09621 2.08490 1.09599 -3.03993 -0.99116 3.12515 -1.10914 1.05140 0.96604 3.11829 -1.11227 -1.64462 2.58464 0.42510 -0.04901 3.10232 -3.00084 -0.94507 1.20567 -0.90947 -2.97546 1.21185 0.02551 -3.11145 -1.14525 3.02229 0.94804 3.05677 0.94113 -1.13312 0.95764 -1.15800 3.05094 1.13346 -3.09287 -1.01078 -3.01471 -0.95786 1.12423 -0.93005 1.12680 -3.07429 -3.00315 1.20925 -0.87772 -0.98293 -3.05372 1.14249 1.10443 -0.96636 -3.05333 3.08249 -1.19819 0.94335 0.99959 3.00209 -1.13955 -1.08150 0.92100 3.06254 -2.90178 0.24484 -0.79537 2.35125 1.29129 -1.84528 3.13121 -0.01008 -0.00017 -3.14146 -3.14105 0.00113 0.00025 -3.14076 3.14096 -0.00016 -0.00032 -3.14145 0.00013 3.14131 3.14113 -0.00088 -0.00043 3.14126 3.14156 0.00007 -3.14098 0.00068 0.00020 -3.14133 0.00037 -3.14149 -3.14133 0.00000 -0.00032 3.14156 3.14137 0.00007 0.00001 -3.14132 3.14112 -0.00021 -0.00023 3.14135 3.14130 -0.00030 0.00030 -3.14145 -3.14159 -0.00016 -0.00002 -3.14145 3.14158 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000009 0.002871 0.000516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.093919e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 12 13 9 31 13 15 10 32 11 33 14 34 14 15 10 11 26 12 27 13 28 14 29 30 16 17 20 18 35 19 22 21 23 21 36 37 24 38 25 39 25 40 41 1.4631 1.4799 1.464 0.9917 1.4395 1.4244 1.4611 0.9955 1.4585 0.9926 1.4228 0.9951 1.2367 1.2508 1.5358 1.5374 1.1132 1.5627 1.1105 1.5336 1.1096 1.528 1.1153 1.1096 1.4841 1.403 1.4369 1.428 1.0961 1.4509 1.4356 1.4357 1.4329 1.3923 1.0924 1.0962 1.396 1.0963 1.3974 1.0964 1.4325 1.0953 1.0956 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 9 13 10 11 14 2 2 2 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 10 10 14 1 1 1 3 3 11 6 6 7 3 3 8 15 15 17 16 16 18 17 17 19 18 18 21 16 16 21 19 19 20 18 18 24 19 19 25 22 22 25 23 23 24 1 2 3 4 5 6 9 9 9 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 31 15 32 33 34 10 11 26 11 26 26 9 12 27 12 27 27 9 13 28 13 28 28 10 14 29 14 29 29 3 11 30 11 30 30 7 12 12 8 16 16 17 20 20 18 35 35 19 22 22 21 23 23 21 36 36 20 37 37 24 38 38 25 39 39 25 40 40 24 41 41 111.6858 107.6619 116.4641 107.9816 107.0437 109.4789 111.4343 106.0151 109.8981 112.994 107.5113 108.9654 104.7686 113.3456 111.4614 108.234 110.0507 108.855 110.1535 107.7787 111.5194 108.6374 109.2983 109.3956 109.7846 106.208 111.547 113.462 107.926 107.951 105.0889 109.7203 110.0296 109.2912 110.3692 112.1036 121.9196 109.4781 128.6017 122.3851 111.2531 126.3593 117.8993 121.9259 120.1748 120.8515 118.9193 120.2292 119.0064 121.8484 119.1452 118.8945 118.9047 122.2008 119.9453 118.7941 121.2606 121.1276 118.7982 120.0742 120.6318 118.8741 120.4941 120.6788 118.9698 120.3514 120.1992 120.2475 119.5533 120.4403 120.1034 119.4563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 12 12 12 31 31 31 15 15 15 13 13 32 32 32 33 33 33 34 34 2 2 2 11 11 11 26 26 26 2 2 2 10 10 10 26 26 26 4 4 4 9 9 9 27 27 27 5 5 5 9 9 9 28 28 28 1 1 10 10 29 29 3 3 8 8 15 15 20 20 15 15 17 17 16 16 35 35 17 17 22 22 17 17 19 19 18 18 23 23 18 18 21 21 16 16 36 36 18 18 38 38 19 19 39 39 22 22 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 12 12 12 13 13 13 9 9 9 13 13 13 15 15 10 10 10 11 11 11 14 14 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 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 10 14 29 3 11 30 10 11 26 1 11 30 8 16 9 12 27 9 13 28 7 12 4 12 27 4 12 27 4 12 27 5 13 28 5 13 28 5 13 28 1 14 29 1 14 29 1 14 29 1 3 30 1 3 30 1 3 30 6 7 6 7 6 7 17 20 17 20 18 35 18 35 21 36 21 36 19 22 19 22 21 23 21 23 24 38 24 38 20 37 20 37 25 39 25 39 19 37 19 37 25 40 25 40 24 41 24 41 23 41 23 62.7902 -174.172 -56.7945 179.0679 -63.5367 60.2523 55.3187 178.6369 -63.7511 -94.2331 148.08 24.3544 -2.8007 177.7515 -171.9505 -54.1609 69.0619 -52.1481 -170.5189 69.3944 1.46 -178.2709 -65.6086 173.1711 54.3255 175.145 53.9247 -64.9209 54.8737 -66.3466 174.8078 64.9524 -177.2056 -57.9025 -172.7168 -54.8748 64.4283 -53.2804 64.5616 -176.1353 -172.0715 69.276 -50.2967 -56.3171 -174.9695 65.4578 63.2835 -55.369 -174.9417 176.5984 -68.6646 54.0314 57.2588 171.9958 -65.3082 -61.9833 52.7537 175.4498 -166.2233 14.0689 -45.5311 134.7611 74.0273 -105.6805 179.4424 -0.536 0.0215 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.17709999999977 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4.292970 3.793641 0.000000 8.364390 10.936772 6.455329 11.975498 8.575236 11.786177 9.910498 6.562141 10.138764 10.554596 8.658361 9.816560 7.882398 10.378820 5.767728 4.284388 3.782718 2.483575 1.432906 3.781732 2.511404 2.842684 0.000000 9.111915 12.032943 7.322563 12.773383 9.523687 12.418394 10.504899 6.595666 11.043917 11.443030 9.658941 10.475548 8.626247 11.007468 6.230080 4.922293 3.773697 2.460099 2.854291 5.130916 4.289665 1.396006 2.456261 0.000000 9.315044 12.051401 7.446171 12.977574 9.601036 12.689394 10.758181 7.165631 11.177334 11.586719 9.724533 10.740331 8.836788 11.270790 6.563884 5.123533 4.275783 2.848031 2.459546 4.922526 3.783458 2.452069 1.397430 1.432488 0.000000 3.288240 2.119352 4.111630 2.535564 2.650873 4.524892 5.256997 4.926809 1.113170 2.150991 2.171411 2.762965 2.759398 4.202807 5.006755 6.360796 7.444551 8.759562 9.095636 6.812336 8.187808 9.924060 10.499341 11.185642 11.446121 0.000000 2.745850 2.701336 4.410151 2.134265 4.216647 3.061330 3.681648 5.968607 2.182060 1.110472 2.859256 2.190160 3.372824 2.792056 5.632137 6.716286 7.983155 9.131611 9.156404 6.749815 8.030778 10.431554 10.473687 11.564013 11.582057 3.080608 0.000000 2.726412 2.614875 2.621699 4.155536 2.132062 5.353910 5.108387 4.727828 2.173107 2.843879 1.109647 3.353521 2.171062 4.528748 4.028807 4.875604 6.240389 7.274979 7.155973 4.698726 5.957564 8.645541 8.448154 9.701643 9.612419 3.088578 2.692282 0.000000 2.140760 4.150285 3.992883 2.698478 4.356805 2.765170 3.098636 4.200959 2.768291 2.181436 3.323600 1.115260 2.694167 2.151553 4.542208 5.958106 6.870841 8.236320 8.750349 6.644615 8.011107 9.289185 10.167967 10.598629 10.996506 2.552213 3.095377 4.017656 0.000000 2.132144 4.142967 2.101228 4.388678 2.655459 5.050922 4.595085 2.321148 2.809495 3.359417 2.205395 2.700210 1.109600 4.047746 2.518954 3.971712 4.922336 6.291239 6.807129 4.740842 6.112960 7.391083 8.237529 8.690418 9.064683 2.613309 4.058433 3.111004 2.480079 0.000000 4.727678 0.991697 5.654521 2.459774 3.758384 5.060263 6.270437 7.046688 2.001907 2.609609 3.264992 4.073159 4.477828 5.157525 6.849899 8.026901 9.272348 10.471623 10.542548 8.118487 9.420546 11.752686 11.876034 12.920554 12.976157 2.389386 2.898581 3.521979 4.309802 4.760108 0.000000 4.032568 3.803176 6.081565 0.995490 5.679997 1.951274 3.955503 6.938638 3.248357 2.005923 4.528477 2.658017 4.761585 2.773705 7.020325 8.325761 9.421195 10.708661 10.985215 8.675224 10.017099 11.876987 12.361689 13.120576 13.343205 3.420800 2.448354 4.823643 2.875352 4.940644 3.381968 0.000000 4.432016 2.412636 3.821390 4.837640 0.992601 6.805917 6.999908 5.295357 2.548882 4.025555 1.990217 4.739290 3.268820 6.196309 4.874853 5.784731 6.974834 8.040295 8.060737 5.813601 7.013985 9.301636 9.335782 10.386898 10.401179 2.798847 4.339785 2.434514 4.900966 3.529970 3.289514 5.765137 0.000000 4.364806 6.158663 6.678789 3.641152 7.405885 0.995093 2.411193 7.206530 5.274411 3.783974 6.051617 3.283788 5.664600 1.989634 7.340301 8.487054 9.406652 10.605095 10.937773 8.895304 10.117527 11.653110 12.240468 12.846993 13.118323 5.518908 3.859149 6.186955 3.639562 5.902571 5.973721 2.774802 7.761382 0.000000 5.572688 8.641279 4.046686 9.031703 6.270805 8.792766 7.183750 2.555634 7.459130 7.838668 6.288212 6.766707 5.025662 7.451966 2.651023 2.158083 1.096105 2.194687 3.480097 3.449325 3.932975 2.750890 4.673660 4.140183 4.931756 7.406402 8.205705 6.653801 6.679424 4.817601 9.419757 9.386413 7.239853 9.327058 0.000000 4.277526 6.358991 2.381007 7.540029 4.396275 7.775841 6.360236 4.014784 5.658380 6.095550 4.181621 5.693520 3.727694 6.482733 2.764447 2.184028 3.439407 3.949631 3.460467 1.092369 2.170283 5.385126 4.678064 6.202243 5.904726 6.227023 5.929231 3.800367 6.247310 4.468014 7.292201 8.005822 5.109591 8.384073 4.332981 0.000000 6.669162 8.753842 4.796219 10.022786 6.694106 10.079207 8.415398 5.852073 8.149133 8.569552 6.656795 8.114294 6.199485 8.744429 4.711319 3.446982 3.933277 3.475401 2.186153 2.160931 1.096183 4.671058 2.738982 4.927807 4.129900 8.712864 8.317287 6.207239 8.666699 6.841370 9.706679 10.450913 7.333572 10.588746 5.029157 2.508495 0.000000 7.990669 11.069244 6.391939 11.536017 8.581647 11.150852 9.358345 5.070974 9.939480 10.317219 8.697293 9.223820 7.497237 9.785013 5.074005 4.127688 2.730275 2.187007 3.478268 4.929826 4.669388 1.096344 3.939020 2.168895 3.450924 9.908414 10.615711 8.960012 9.160906 7.332941 11.882955 11.863085 9.513535 11.601377 2.520930 6.001310 5.624396 0.000000 8.785189 11.149668 6.885824 12.320769 8.889301 12.185362 10.329266 7.308046 10.460514 10.876220 8.960706 10.247953 8.324467 10.796599 6.393560 4.923536 4.662197 3.474731 2.185689 4.127453 2.740991 3.939102 1.096418 3.453255 2.168722 10.913617 10.694759 8.625900 10.692054 8.791655 12.104020 12.715571 9.578068 12.632612 5.627905 4.844426 2.510808 5.035437 0.000000 10.034401 13.014629 8.298038 13.686679 10.477853 13.270710 11.340274 7.381174 11.993148 12.384667 10.636333 11.364472 9.560383 11.867420 7.138369 5.900810 4.664567 3.454961 3.949445 6.202402 5.384903 2.165373 3.441113 1.095260 2.190737 12.080986 12.545270 10.725971 11.429603 9.552593 13.888887 14.017914 11.350783 13.677208 4.849738 7.280381 6.004932 2.504068 4.349066 0.000000 10.357180 13.045596 8.489648 14.020429 10.601906 13.713742 11.750069 8.261156 12.208952 12.617731 10.741624 11.790790 9.892733 12.294031 7.645728 6.194700 5.371348 3.943537 3.453264 5.899755 4.673311 3.437313 2.165386 2.189948 1.095584 12.502440 12.575434 10.585219 12.071563 10.145025 13.980539 14.382629 11.374719 14.122441 6.009790 6.833847 4.836921 4.347809 2.500955 2.511471 0.000000 0.5039956 0.0838063 0.0773628 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= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 12949 LenP2D= 40282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.82D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 264 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1257.18718163597 -1257.11815366658 0.069027969390 -1257.50610116225 -0.387947495672 -1257.43984963846 0.066251523790 -1257.61700013567 -0.177150497208 -1257.63958634137 -0.022586205700 -1257.64004958910 -0.000463247732 -1257.64018560253 -0.000136013428 -1257.64021741147 -0.000031808943 -1257.64031453599 -0.000097124519 -1257.64031962198 -0.000005085996 -1257.64031699294 0.000002629047 -1257.64032013225 -0.000003139311 -1257.64032023709 -0.000000104845 -1257.64032024227 -0.000000005181 -1257.64032024241 -0.000000000132 -1257.64032024254 -0.000000000130 -1257.64032024249 0.000000000042 -1257.64032024 18 1.253222882991e+03 -7.248702032743e+03 2.586346154988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.88284930e-01 5.20206669e-01 -1.68261288e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011011242 -0.006649133 0.005441364 0.002866005 0.023935617 0.009902899 -0.007034714 0.015554977 0.002487917 0.031636622 0.001749535 0.013458380 -0.006845966 0.014021614 -0.024779088 0.015561112 -0.019370689 -0.017706453 -0.028028140 0.008462859 0.064634504 0.004547182 -0.045515798 -0.055243822 -0.010793662 -0.007866238 0.011326818 -0.013244669 -0.000310604 -0.002103365 0.005335032 -0.008092061 -0.005285907 0.000862705 0.000145335 0.006754443 -0.001964985 0.002135174 0.013786343 0.026634718 -0.000157742 -0.054878587 -0.006295281 0.035711733 0.041220322 0.009603417 -0.001173905 0.000151506 -0.013136281 -0.005220190 -0.005387338 0.000474012 -0.007485086 -0.015006452 -0.002581034 0.007494258 0.014865237 0.015954026 0.002479437 -0.000564707 -0.012072547 0.001759085 0.006362950 0.014676682 -0.002241405 -0.007799995 0.015321661 0.005057220 0.006793334 -0.016533265 0.000829661 0.005299775 -0.016822130 -0.004265968 -0.004867671 -0.004401693 -0.009640382 -0.000632837 -0.003835852 -0.003289545 -0.013437774 0.007030035 -0.010297435 0.000975115 0.004835219 0.001025445 0.005905344 0.000454027 0.006355968 0.000836543 0.003944134 0.000350900 0.000692366 0.002154812 -0.002168206 -0.006564393 0.000798333 0.003008566 -0.000869654 -0.001995640 0.003427134 0.001610583 0.001716267 -0.000466033 -0.001025086 -0.001340563 -0.000394533 -0.000377647 -0.000001582 0.001672765 0.003744366 0.000012642 -0.001929565 -0.003838140 -0.000429335 0.002064411 0.004196672 -0.003075171 -0.001623325 -0.002502928 -0.002974890 0.000916149 0.002425059 0.064634504 0.014323918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.67656322095 -1257.67658874319 -0.000025522241 -1257.67658845026 0.000000292929 -1257.67658890065 -0.000000450388 -1257.67658897091 -0.000000070261 -1257.67658898229 -0.000000011379 -1257.67658898259 -0.000000000294 -1257.67658898267 -0.000000000085 -1257.67658898263 0.000000000040 -1257.67658898 9 1.251980405282e+03 -7.186843862119e+03 2.556056271999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.844769 -18.812336 -18.799080 -18.796457 -18.779298 -18.779183 -18.766681 -18.765347 -10.068153 -10.034523 -10.019366 -9.998837 -9.981477 -9.972447 -9.968909 -9.930114 -9.927895 -9.926841 -9.920005 -9.917893 -9.916251 -9.915845 -9.915269 -9.914870 -9.914368 -1.047348 -1.023479 -0.977067 -0.971215 -0.959153 -0.946722 -0.933794 -0.929353 -0.805551 -0.761186 -0.739239 -0.731221 -0.712532 -0.692385 -0.663632 -0.653923 -0.616940 -0.583005 -0.578149 -0.567836 -0.548703 -0.547284 -0.534880 -0.503674 -0.493491 -0.489661 -0.478738 -0.467608 -0.459570 -0.455859 -0.449115 -0.437898 -0.427738 -0.420521 -0.410645 -0.406878 -0.402932 -0.398012 -0.389725 -0.382715 -0.381001 -0.378661 -0.376816 -0.369421 -0.368101 -0.353966 -0.340866 -0.332043 -0.316351 -0.311871 -0.311309 -0.309533 -0.299949 -0.297947 -0.295882 -0.289837 -0.272813 -0.264883 -0.264078 -0.254187 -0.241284 -0.236911 -0.233890 -0.232633 -0.227800 -0.205388 -0.097485 -0.081442 -0.067010 -0.026767 -0.011095 -0.004668 0.012042 0.043090 0.055541 0.061730 0.066835 0.081127 0.083954 0.096931 0.099481 0.104468 0.113658 0.114028 0.119801 0.124638 0.125311 0.126050 0.130932 0.135546 0.138466 0.143199 0.151717 0.156696 0.164467 0.178005 0.184791 0.191704 0.195747 0.200981 0.211235 0.215532 0.218611 0.227020 0.228226 0.231787 0.238010 0.253555 0.254968 0.262967 0.270010 0.274457 0.281715 0.285118 0.297643 0.297892 0.305783 0.320310 0.325185 0.335129 0.335502 0.337457 0.348895 0.351008 0.353735 0.354576 0.358301 0.362690 0.367263 0.369265 0.379259 0.382241 0.385350 0.392747 0.398275 0.398827 0.403048 0.412497 0.413835 0.415245 0.428325 0.430305 0.437290 0.440076 0.456205 0.459987 0.466631 0.473189 0.479226 0.497144 0.507268 0.516906 0.524261 0.536968 0.540065 0.546259 0.567470 0.576222 0.584666 0.589803 0.593965 0.613250 0.624392 0.633055 0.638400 0.644957 0.664955 0.669021 0.699063 0.702801 0.718049 0.723057 0.731721 0.742715 0.752504 0.761319 0.772816 0.787277 0.796289 0.810652 0.814586 0.816573 0.840652 0.850705 0.863741 0.873950 0.879077 0.894091 0.896831 0.905315 0.926191 0.928937 0.940019 0.952246 0.966594 0.970114 0.975606 0.983471 1.001545 1.012017 1.029173 1.039257 1.045698 1.064404 1.082186 1.092038 1.103262 1.132688 1.136329 1.157885 1.163801 1.171255 1.187752 1.215508 1.229321 1.238615 1.264926 1.286120 1.313063 1.368250 1.380124 1.431442 1.449285 1.469155 1.552542 1.631144 1.659941 1.686057 1.739395 1.765784 1.778525 1.832138 22.257791 22.355923 22.443992 22.454274 22.502442 22.520982 22.559691 22.560443 22.573238 22.613215 22.620834 22.636498 22.675813 22.683807 22.749223 22.755950 22.785796 41.414438 41.465340 41.492537 41.503285 41.538745 41.542768 41.552261 41.568748 29.116536 29.114688 29.116609 29.116403 29.117915 29.118139 29.117954 29.116862 15.956539 15.955999 15.959151 15.957124 15.958377 15.957431 15.957375 15.953265 15.953911 15.953219 15.952989 15.955819 15.954257 15.955894 15.954523 15.953883 15.954396 2.504413 2.420338 2.501314 2.715594 2.557572 2.542776 2.784525 2.700452 1.491924 1.550380 1.841836 1.775424 1.609491 1.674289 1.663588 1.820387 1.800232 1.722480 1.953489 1.545225 1.396775 1.251804 1.721030 1.684945 1.370351 1.581313 1.504201 1.233636 1.800842 1.683748 1.595866 2.034583 1.868521 1.708315 1.810105 1.303440 1.793236 1.776163 1.648105 1.626207 1.640178 1.750086 1.583280 1.525712 1.515561 1.070276 1.477511 2.202667 2.147203 1.998931 1.743650 2.343008 1.898366 1.397481 1.695127 2.178371 2.252016 1.519460 2.219444 2.301140 2.215204 2.451475 2.148569 1.429453 2.289791 1.248066 1.699602 2.325912 1.518788 1.590222 1.720396 1.942890 1.885091 2.166799 2.030052 1.898949 1.987575 1.717198 1.639662 1.960306 1.219896 1.974138 1.559644 1.283261 1.898358 1.749940 1.729145 1.161450 1.342908 1.820429 1.991547 2.003128 1.974009 1.833062 1.975575 1.514070 1.684506 2.221224 2.129034 1.503792 1.779750 1.774096 1.445598 1.765751 1.537321 2.238582 1.696767 1.338610 1.626005 1.485677 1.687693 1.458262 1.723489 1.975783 1.417394 1.678304 1.701258 1.603761 1.516031 1.993184 1.794335 1.623233 1.696880 1.736464 1.567648 1.542358 1.482879 1.905507 1.996431 1.913234 1.930693 1.674028 1.901628 2.247261 2.090830 1.928348 1.570763 1.928079 1.883362 1.709960 2.258636 2.089337 1.865282 2.279600 2.722532 1.812126 2.364963 2.284932 2.205922 1.783803 2.152575 2.405435 2.168432 1.687180 2.295770 1.787533 2.737261 2.232335 2.380782 2.645986 2.204284 2.521312 2.149282 2.995272 2.534452 2.456550 2.686115 2.689188 2.697549 2.692951 2.578495 2.534639 2.505110 2.533964 2.433587 2.497558 2.252666 2.400089 2.804093 2.605937 2.593182 2.603524 2.774069 2.802148 2.833910 2.630039 2.870127 2.938406 2.927022 2.928257 2.872301 2.925415 2.917280 2.990872 2.909757 2.888111 2.839348 2.909324 2.896662 2.934921 2.847574 3.021541 2.843027 2.987138 2.919563 2.884483 2.979799 2.915050 2.760532 2.781970 2.792859 2.852896 3.006745 2.748250 2.942624 3.047800 3.067190 2.745533 3.172374 3.212925 2.995564 3.030468 3.122835 3.003141 4.742464 5.061853 4.657349 4.842022 5.138719 5.407227 5.059033 5.312521 57.411474 57.410984 57.408748 57.410957 57.407037 57.402296 57.396908 57.398538 57.405588 57.391508 57.386075 57.392779 57.401165 57.402122 57.399357 57.388761 57.379044 105.854897 105.852548 105.845082 105.848652 105.844173 105.844717 105.842341 105.840961 1.251980405282D+03 PT21770.900S 2017-10-12T08:40:05.000+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 33 34 35 36 37 38 39 40 41 O O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.239258 -0.445647 -0.293865 -0.407932 -0.441169 -0.420139 -0.167438 -0.204069 -0.143149 -0.253331 -0.165880 -0.109854 -0.006925 0.162551 0.189279 0.240310 -0.554374 0.361265 0.382020 -0.343346 -0.406884 -0.407469 -0.406169 -0.242793 -0.235857 0.245381 0.298133 0.290394 0.244288 0.275320 0.363116 0.339578 0.366145 0.383337 0.272235 0.276252 0.244397 0.247126 0.245322 0.235155 0.233948 0.00000 -18.77918 -18.76668 -18.76535 -10.06815 -10.03452 -10.01937 -9.99884 -9.98148 -9.97245 -9.96891 -9.93011 -9.92789 -9.92684 -9.92000 -9.91789 -9.91625 -9.91585 -9.91527 -9.91487 -9.91437 -1.04735 -1.02348 -0.97707 -0.97122 -0.95915 -0.94672 -0.93379 -0.92935 -0.80555 -0.76119 -0.73924 -0.73122 -0.71253 -0.69238 -0.66363 -0.65392 -0.61694 -0.58301 -0.57815 -0.56784 -0.54870 -0.54728 -0.53488 -0.50367 -0.49349 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0.45621 0.45999 0.46663 0.47319 0.47923 0.49714 0.50727 0.51691 0.52426 0.53697 0.54006 0.54626 0.56747 0.57622 0.58467 0.58980 0.59397 0.61325 0.62439 0.63306 0.63840 0.64496 0.66495 0.66902 0.69906 0.70280 0.71805 0.72306 0.73172 0.74272 0.75250 0.76132 0.77282 0.78728 0.79629 0.81065 0.81459 0.81657 0.84065 0.85070 0.86374 0.87395 0.87908 0.89409 0.89683 0.90531 0.92619 0.92894 0.94002 0.95225 0.96659 0.97011 0.97561 0.98347 1.00154 1.01202 1.02917 1.03926 1.04570 1.06440 1.08219 1.09204 1.10326 1.13269 1.13633 1.15789 1.16380 1.17126 1.18775 1.21551 1.22932 1.23861 1.26493 1.28612 1.31306 1.36825 1.38012 1.43144 1.44929 1.46916 1.55254 1.63114 1.65994 1.68606 1.73939 1.76578 1.77852 1.83214 22.25779 22.35592 22.44399 22.45427 22.50244 22.52098 22.55969 22.56044 22.57324 22.61322 22.62083 22.63650 22.67581 22.68381 22.74922 22.75595 22.78580 41.41444 41.46534 41.49254 41.50328 41.53875 41.54277 41.55226 41.56875 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13245 0.85923 0.95270 0.92155 1.00340 1.18768 1.20722 0.23233 0.35819 0.37220 1.13232 0.85949 0.94158 0.92380 1.02574 1.08292 1.33570 0.25694 0.38563 0.51665 1.13238 0.85926 0.94855 0.91000 0.98169 1.22289 1.22119 0.17373 0.41621 0.41095 1.13231 0.85951 0.93900 0.92581 1.00831 1.17798 1.26357 0.29368 0.39425 0.47272 1.13234 0.85945 0.94437 0.92717 1.20932 1.03311 1.19813 0.44422 0.26416 0.43361 1.13234 0.85944 0.94714 0.89434 1.06176 1.16091 1.22744 0.30382 0.41668 0.47431 1.13258 0.85908 0.98567 0.84587 1.22104 1.09674 1.04755 0.36185 0.29901 0.30909 1.13253 0.85915 0.97607 0.85941 1.28673 1.04842 1.04163 0.43080 0.32730 0.27922 1.17440 0.81398 0.73883 0.55796 0.86566 0.76246 0.93271 0.09530 0.05025 0.15943 1.17444 0.81402 0.74329 0.54719 0.73342 0.87995 0.93709 0.02688 0.11181 0.19159 1.17439 0.81401 0.74212 0.54714 0.87016 0.81657 0.88187 0.08241 0.06983 0.08887 1.17438 0.81399 0.74213 0.57769 0.74778 0.88525 0.94215 0.02267 0.04817 0.13683 1.17450 0.81393 0.75775 0.55249 0.73318 0.84803 0.91208 -0.02364 0.06943 0.15347 1.17468 0.81384 0.80959 0.25274 0.77626 0.85153 0.79154 0.07920 0.14929 0.15317 1.17464 0.81377 0.80667 0.24565 0.88095 0.75945 0.79973 0.07178 0.13146 0.11982 1.17432 0.81389 0.75154 0.47315 0.88809 0.85684 0.87464 -0.06355 0.04387 -0.03794 1.17438 0.81386 0.75218 0.60991 0.91740 0.82202 0.86789 0.13483 0.22025 0.21605 1.17435 0.81380 0.75419 0.45170 0.92260 0.83071 0.85692 -0.08169 0.01068 -0.10223 1.17438 0.81384 0.75822 0.44366 0.92493 0.82269 0.85195 -0.07136 -0.00086 -0.11170 1.17439 0.81397 0.75223 0.57698 0.95028 0.81548 0.84319 0.10046 0.18252 0.13524 1.17437 0.81399 0.75145 0.55500 0.91777 0.82981 0.86807 0.07608 0.20823 0.20946 1.17439 0.81400 0.75456 0.55320 0.91746 0.82553 0.86556 0.07754 0.21297 0.21082 1.17438 0.81402 0.75318 0.54927 0.91071 0.83381 0.86852 0.06519 0.22441 0.21424 1.17441 0.81414 0.75482 0.53196 0.93238 0.82235 0.85029 0.08707 0.16982 0.10364 1.17442 0.81414 0.75623 0.53422 0.93955 0.81323 0.84699 0.13231 0.12895 0.09330 0.51002 0.26050 0.51068 0.24512 0.50955 0.24933 0.50379 0.24464 0.50636 0.25268 0.47718 0.15163 0.46809 0.14891 0.47890 0.15389 0.46609 0.13203 0.50996 0.21484 0.51155 0.21537 0.51506 0.24483 0.51510 0.23981 0.51540 0.24264 0.51552 0.25239 0.51564 0.25355 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.226957 -0.460777 -0.276843 -0.467121 -0.445891 -0.478183 -0.158474 -0.241253 -0.150984 -0.159680 -0.087371 -0.091026 0.008787 0.148148 0.196087 0.225145 -0.528775 0.368979 0.394266 -0.344746 -0.404243 -0.406013 -0.407739 -0.240888 -0.233356 0.229470 0.244203 0.241118 0.251564 0.240967 0.371190 0.382994 0.367203 0.401876 0.275199 0.273083 0.240105 0.245085 0.241959 0.232084 0.230806 0.00000 7.20671224e-01 -1.42278896e-01 5.88304626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8318 -0.3616 1.4953 2.3921 -91.4770 -143.8074 -144.0926 -8.6180 2.7491 5.8385 34.9820 -17.3484 -17.6336 -8.6180 2.7491 5.8385 -11.5967 -23.4737 5.7402 33.1831 -105.0899 58.6761 -6.1412 0.2470 -3.2740 -52.2216 -12215.9585 -1738.2102 -851.4273 -490.1293 266.0152 -218.9321 88.2295 2.3557 136.3134 -2428.1255 -2427.9481 -425.9042 24.1733 28.9510 -80.2277 0 -1257.676589 4.0E-9 1.886E-5 26.008266,-12.8981187,-13.1101474,-6.4072858,2.0438792,4.3407517 C01 [X(C17H16O8)] 0.7206712 -0.1422789 0.5883046 @ 0.000005720 -0.000031882 0.000034312 0.000009639 -0.000002871 0.000014652 0.000056285 -0.000009251 -0.000016834 -0.000000198 0.000056358 -0.000048940 0.000000344 -0.000002096 0.000013460 0.000073865 -0.000017456 -0.000011143 0.000006601 -0.000002550 -0.000002243 -0.000002255 0.000019941 0.000020247 0.000025499 -0.000042690 0.000001085 0.000002891 0.000029032 0.000017046 0.000003696 0.000012691 -0.000012850 -0.000011569 -0.000045325 -0.000000987 -0.000048717 0.000025686 -0.000011028 -0.000098631 0.000036604 -0.000014228 0.000000075 -0.000025257 -0.000018451 -0.000005034 0.000004590 -0.000004063 0.000008622 0.000007927 0.000000890 -0.000000991 0.000000629 0.000001426 -0.000004080 -0.000002220 -0.000000893 -0.000003080 0.000000468 0.000009348 0.000000853 -0.000002522 0.000000960 0.000001956 0.000003682 -0.000001387 0.000000020 -0.000000905 0.000002450 0.000001215 0.000001959 0.000000311 -0.000002068 0.000001498 0.000004282 -0.000005605 0.000008297 0.000005695 -0.000013916 0.000007865 0.000001454 -0.000001411 -0.000009738 0.000004775 0.000003144 0.000005779 -0.000005528 -0.000000886 -0.000005046 0.000001595 -0.000006450 0.000005173 -0.000006424 0.000008988 -0.000038705 0.000026493 0.000004710 0.000006819 -0.000002524 -0.000005261 0.000002961 -0.000006776 -0.000003997 0.000001008 -0.000000479 -0.000000877 -0.000001222 -0.000000754 0.000002347 -0.000001218 0.000003836 -0.000002200 0.000001932 -0.000001504 0.000002127 -0.000000717 0.000001910 -0.000001497 0.000000900 -0.000000266 0.000000125 -0.000000125 0.000001072 332.17709999999977 AuxInfo=1/0/N:25,24,23,22,21,20,17,19,18,16,9,10,11,12,14,15,13,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,22.1,23.1/rA:41OOOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s4s9;s5s9;s1s10;s1s3s11;s6s7s12;s3s8;s15;s16;s17;s18;s16;s19s20;s18;s19;s22;s23s24;s9;s10;s11;s12;s13;s2;s4;s5;s6;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000187458 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H16O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.17709999999977 0 1 AuxInfo=1/0/N:25,24,23,22,21,20,17,19,18,16,9,10,11,12,14,15,13,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,22.1,23.1/rA:41OOOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s4s9;s5s9;s1s10;s1s3s11;s6s7s12;s3s8;s15;s16;s17;s18;s16;s19s20;s18;s19;s22;s23s24;s9;s10;s11;s12;s13;s2;s4;s5;s6;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9453.inp" -scrdir="/scratch/" chk=000187458-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187458 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000040 0.071306 0.026965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.168569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2121.1305333280 282 664 282 91 91 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.17709999999977 AuxInfo=1/0/N:25,24,23,22,21,20,17,19,18,16,9,10,11,12,14,15,13,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,22.1,23.1/rA:41OOOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s4s9;s5s9;s1s10;s1s3s11;s6s7s12;s3s8;s15;s16;s17;s18;s16;s19s20;s18;s19;s22;s23s24;s9;s10;s11;s12;s13;s2;s4;s5;s6;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183733 0.000000 2.317568 4.815669 0.000000 3.782358 2.869213 5.585517 0.000000 3.724761 2.862737 2.902784 4.820518 0.000000 3.639433 5.223965 5.949303 2.723446 6.467559 0.000000 2.758087 6.067264 4.858638 4.379644 6.405986 2.326892 0.000000 3.387370 6.357833 2.345629 6.545453 4.308125 6.546916 5.344059 0.000000 2.870455 1.463970 3.760343 2.374343 2.456748 4.303236 4.897519 5.071352 0.000000 2.475947 2.478965 4.220007 1.461061 3.831737 2.837048 3.671148 5.441707 1.535831 0.000000 2.464453 2.397621 2.425409 3.778559 1.458453 5.143560 5.045808 4.126088 1.537369 2.562609 0.000000 1.463055 3.824771 3.646285 2.527107 4.225709 2.410184 2.494502 4.397554 2.510524 1.562697 2.936743 0.000000 1.479864 3.753423 1.439464 4.223165 2.417626 4.834287 4.219808 2.746276 2.494469 2.941043 1.533600 2.435287 0.000000 2.392379 5.048540 4.699971 3.161696 5.696889 1.422753 1.236740 5.302447 3.898387 2.584252 4.338736 1.528044 3.740943 0.000000 3.160008 6.053449 1.424426 6.587188 3.894530 6.676743 5.349369 1.250785 4.894240 5.311691 3.676366 4.441873 2.434856 5.362458 0.000000 4.350632 7.162391 2.400859 7.906826 4.861368 7.893925 6.328044 2.442948 6.135703 6.558652 4.769978 5.740171 3.730398 6.524621 1.484098 0.000000 5.466013 8.432734 3.694767 9.040455 6.035325 8.866417 7.191481 2.891506 7.345885 7.749210 6.041743 6.790177 4.900038 7.486669 2.473803 1.403037 0.000000 6.702464 9.592624 4.862732 10.333641 7.150467 10.109293 8.314660 4.319090 8.588578 8.996272 7.210178 8.079672 6.173384 8.706473 3.800872 2.462219 1.427987 0.000000 6.981517 9.617668 5.051780 10.589698 7.256379 10.446071 8.638093 5.159739 8.763347 9.182312 7.300855 8.426143 6.470047 9.042881 4.335454 2.851765 2.480646 1.450905 0.000000 4.766153 7.195874 2.762432 8.235572 5.015339 8.316832 6.743677 3.724485 6.376148 6.809424 4.905449 6.214284 4.199882 6.963222 2.553941 1.436891 2.461671 2.857613 2.463009 0.000000 6.104145 8.480727 4.154677 9.594927 6.270921 9.592603 7.895713 4.889181 7.731572 8.157265 6.243711 7.562028 5.591849 8.222926 3.819462 2.449548 2.837101 2.485874 1.435735 1.392266 0.000000 7.905174 10.893893 6.165298 11.529174 8.399675 11.196353 9.353355 5.240490 9.841781 10.236256 8.508728 9.228716 7.402287 9.799494 4.975744 3.783493 2.502723 1.435611 2.488973 4.292970 3.793640 0.000000 8.364389 10.936771 6.455328 11.975498 8.575236 11.786177 9.910498 6.562141 10.138763 10.554596 8.658361 9.816560 7.882398 10.378820 5.767727 4.284388 3.782718 2.483574 1.432906 3.781732 2.511403 2.842684 0.000000 9.111915 12.032943 7.322563 12.773382 9.523687 12.418393 10.504899 6.595666 11.043917 11.443030 9.658941 10.475548 8.626247 11.007467 6.230079 4.922293 3.773696 2.460098 2.854291 5.130916 4.289665 1.396005 2.456261 0.000000 9.315045 12.051401 7.446171 12.977574 9.601037 12.689395 10.758182 7.165632 11.177334 11.586719 9.724533 10.740332 8.836788 11.270790 6.563884 5.123533 4.275783 2.848031 2.459546 4.922526 3.783458 2.452070 1.397430 1.432488 0.000000 3.288240 2.119352 4.111630 2.535564 2.650873 4.524892 5.256998 4.926809 1.113170 2.150991 2.171411 2.762965 2.759398 4.202808 5.006755 6.360796 7.444551 8.759562 9.095636 6.812336 8.187808 9.924060 10.499341 11.185642 11.446121 0.000000 2.745850 2.701336 4.410151 2.134264 4.216647 3.061330 3.681648 5.968607 2.182060 1.110471 2.859255 2.190159 3.372824 2.792056 5.632137 6.716285 7.983155 9.131611 9.156403 6.749815 8.030778 10.431554 10.473687 11.564013 11.582057 3.080608 0.000000 2.726411 2.614875 2.621699 4.155536 2.132063 5.353909 5.108387 4.727828 2.173107 2.843879 1.109646 3.353521 2.171062 4.528748 4.028807 4.875604 6.240389 7.274979 7.155973 4.698726 5.957565 8.645541 8.448154 9.701643 9.612420 3.088578 2.692282 0.000000 2.140760 4.150285 3.992883 2.698478 4.356805 2.765170 3.098636 4.200959 2.768291 2.181436 3.323600 1.115259 2.694167 2.151553 4.542208 5.958106 6.870841 8.236320 8.750348 6.644615 8.011106 9.289184 10.167967 10.598628 10.996506 2.552213 3.095377 4.017656 0.000000 2.132144 4.142967 2.101228 4.388678 2.655459 5.050922 4.595085 2.321148 2.809495 3.359417 2.205395 2.700211 1.109600 4.047746 2.518954 3.971711 4.922336 6.291239 6.807128 4.740842 6.112960 7.391083 8.237528 8.690418 9.064683 2.613309 4.058433 3.111004 2.480079 0.000000 4.727678 0.991697 5.654521 2.459774 3.758384 5.060263 6.270438 7.046688 2.001907 2.609609 3.264991 4.073159 4.477828 5.157525 6.849899 8.026901 9.272347 10.471623 10.542548 8.118486 9.420546 11.752686 11.876034 12.920553 12.976157 2.389386 2.898581 3.521979 4.309802 4.760108 0.000000 4.032568 3.803176 6.081565 0.995490 5.679997 1.951274 3.955503 6.938638 3.248357 2.005922 4.528477 2.658017 4.761585 2.773705 7.020326 8.325761 9.421195 10.708662 10.985215 8.675223 10.017099 11.876987 12.361689 13.120575 13.343205 3.420800 2.448354 4.823642 2.875353 4.940644 3.381968 0.000000 4.432016 2.412636 3.821389 4.837640 0.992601 6.805917 6.999908 5.295357 2.548882 4.025556 1.990217 4.739290 3.268820 6.196309 4.874852 5.784730 6.974833 8.040294 8.060737 5.813600 7.013984 9.301636 9.335781 10.386897 10.401179 2.798847 4.339784 2.434514 4.900966 3.529970 3.289514 5.765137 0.000000 4.364806 6.158663 6.678789 3.641152 7.405885 0.995093 2.411193 7.206530 5.274411 3.783974 6.051616 3.283788 5.664600 1.989634 7.340301 8.487054 9.406652 10.605096 10.937772 8.895304 10.117528 11.653110 12.240467 12.846993 13.118323 5.518908 3.859149 6.186954 3.639562 5.902571 5.973721 2.774802 7.761382 0.000000 5.572688 8.641280 4.046687 9.031703 6.270805 8.792766 7.183750 2.555635 7.459131 7.838669 6.288212 6.766707 5.025662 7.451967 2.651023 2.158083 1.096105 2.194687 3.480096 3.449325 3.932975 2.750889 4.673659 4.140182 4.931756 7.406403 8.205705 6.653801 6.679425 4.817601 9.419757 9.386413 7.239853 9.327058 0.000000 4.277526 6.358991 2.381008 7.540029 4.396275 7.775841 6.360236 4.014785 5.658380 6.095550 4.181621 5.693520 3.727694 6.482733 2.764447 2.184028 3.439407 3.949632 3.460467 1.092369 2.170283 5.385126 4.678064 6.202243 5.904726 6.227024 5.929231 3.800367 6.247310 4.468014 7.292201 8.005822 5.109591 8.384073 4.332981 0.000000 6.669162 8.753842 4.796218 10.022785 6.694106 10.079207 8.415398 5.852074 8.149133 8.569552 6.656795 8.114294 6.199484 8.744429 4.711318 3.446982 3.933277 3.475402 2.186153 2.160931 1.096184 4.671059 2.738983 4.927807 4.129901 8.712863 8.317287 6.207239 8.666698 6.841369 9.706679 10.450912 7.333570 10.588746 5.029157 2.508495 0.000000 7.990669 11.069245 6.391940 11.536017 8.581648 11.150853 9.358346 5.070974 9.939480 10.317220 8.697294 9.223821 7.497237 9.785014 5.074006 4.127688 2.730275 2.187008 3.478268 4.929826 4.669387 1.096343 3.939020 2.168895 3.450924 9.908415 10.615711 8.960013 9.160906 7.332941 11.882956 11.863086 9.513535 11.601378 2.520930 6.001311 5.624397 0.000000 8.785189 11.149667 6.885824 12.320769 8.889301 12.185362 10.329266 7.308046 10.460514 10.876220 8.960706 10.247953 8.324466 10.796599 6.393560 4.923536 4.662197 3.474730 2.185689 4.127453 2.740990 3.939102 1.096418 3.453255 2.168722 10.913617 10.694759 8.625900 10.692054 8.791654 12.104019 12.715571 9.578067 12.632612 5.627904 4.844426 2.510808 5.035437 0.000000 10.034401 13.014630 8.298039 13.686679 10.477854 13.270710 11.340275 7.381174 11.993148 12.384668 10.636333 11.364472 9.560383 11.867420 7.138369 5.900811 4.664567 3.454962 3.949445 6.202402 5.384903 2.165374 3.441113 1.095261 2.190738 12.080987 12.545270 10.725972 11.429604 9.552593 13.888887 14.017914 11.350783 13.677209 4.849738 7.280382 6.004933 2.504068 4.349067 0.000000 10.357180 13.045595 8.489648 14.020429 10.601906 13.713742 11.750069 8.261156 12.208952 12.617732 10.741625 11.790791 9.892733 12.294032 7.645728 6.194700 5.371348 3.943537 3.453264 5.899755 4.673311 3.437313 2.165387 2.189948 1.095583 12.502440 12.575434 10.585219 12.071563 10.145025 13.980539 14.382629 11.374718 14.122442 6.009790 6.833847 4.836922 4.347809 2.500956 2.511471 0.000000 C17H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.17709999999977 AuxInfo=1/0/N:25,24,23,22,21,20,17,19,18,16,9,10,11,12,14,15,13,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,22.1,23.1/rA:41OOOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s4s9;s5s9;s1s10;s1s3s11;s6s7s12;s3s8;s15;s16;s17;s18;s16;s19s20;s18;s19;s22;s23s24;s9;s10;s11;s12;s13;s2;s4;s5;s6;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5039955 0.0838063 0.0773628 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= 16653 NPrTT= 86478 LenC2= 12949 LenP2D= 40282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.82D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1257.23445142126 -1257.35897171592 -0.124520294658 -1257.45976649220 -0.100794776281 -1256.61506559014 0.844700902057 -1257.60723810370 -0.992172513556 -1257.65894518807 -0.051707084366 -1257.67590362894 -0.016958440874 -1257.67660653206 -0.000702903119 -1257.67662084141 -0.000014309353 -1257.67663569887 -0.000014857462 -1257.67658744996 0.000048248915 -1257.67659137236 -0.000003922402 -1257.67658810199 0.000003270368 -1257.67659330190 -0.000005199910 -1257.67659350814 -0.000000206236 -1257.67659351101 -0.000000002871 -1257.67659351124 -0.000000000234 -1257.67659351123 0.000000000014 -1257.67659351127 -0.000000000040 -1257.67659351 19 1.251980348711e+03 -7.186843789034e+03 2.556056313484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 7.68D+02 1.49D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.24D+02 2.32D+00. 123 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 8.47D-01 8.43D-02. 123 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 4.31D-04 1.41D-03. 103 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.12D-07 2.59D-05. 17 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.68D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.45D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 615 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.125 -15.823 158.701 6.789 21.546 166.413 601.936 -50.289 267.418 24.397 72.992 361.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5425.800S 2017-10-12T09:02:51.000+02:00 -18.84477 -18.81233 -18.79909 -18.79645 -18.77930 -18.77918 -18.76669 -18.76534 -10.06816 -10.03451 -10.01936 -9.99884 -9.98147 -9.97244 -9.96891 -9.93011 -9.92790 -9.92684 -9.92000 -9.91789 -9.91625 -9.91585 -9.91527 -9.91487 -9.91437 -1.04735 -1.02347 -0.97706 -0.97122 -0.95915 -0.94672 -0.93379 -0.92935 -0.80556 -0.76119 -0.73924 -0.73122 -0.71253 -0.69238 -0.66363 -0.65392 -0.61694 -0.58300 -0.57815 -0.56784 -0.54870 -0.54728 -0.53488 -0.50367 -0.49349 -0.48966 -0.47874 -0.46761 -0.45957 -0.45586 -0.44912 -0.43790 -0.42774 -0.42052 -0.41064 -0.40688 -0.40293 -0.39801 -0.38972 -0.38271 -0.38100 -0.37866 -0.37681 -0.36942 -0.36810 -0.35396 -0.34086 -0.33204 -0.31635 -0.31187 -0.31131 -0.30953 -0.29995 -0.29795 -0.29588 -0.28984 -0.27281 -0.26488 -0.26408 -0.25419 -0.24128 -0.23690 -0.23389 -0.23263 -0.22780 -0.20539 -0.09749 -0.08145 -0.06701 -0.02676 -0.01109 -0.00466 0.01205 0.04309 0.05554 0.06173 0.06684 0.08113 0.08395 0.09693 0.09949 0.10447 0.11366 0.11403 0.11980 0.12465 0.12532 0.12605 0.13094 0.13555 0.13847 0.14320 0.15172 0.15670 0.16446 0.17801 0.18480 0.19171 0.19575 0.20100 0.21125 0.21555 0.21862 0.22703 0.22823 0.23179 0.23803 0.25359 0.25498 0.26298 0.27003 0.27450 0.28173 0.28513 0.29765 0.29792 0.30580 0.32034 0.32516 0.33512 0.33549 0.33746 0.34889 0.35101 0.35375 0.35458 0.35833 0.36270 0.36727 0.36928 0.37926 0.38225 0.38536 0.39275 0.39828 0.39885 0.40304 0.41251 0.41385 0.41528 0.42833 0.43030 0.43729 0.44007 0.45621 0.45997 0.46663 0.47320 0.47924 0.49713 0.50727 0.51690 0.52428 0.53694 0.54005 0.54626 0.56740 0.57623 0.58466 0.58981 0.59395 0.61325 0.62434 0.63305 0.63839 0.64495 0.66494 0.66900 0.69905 0.70278 0.71804 0.72306 0.73172 0.74268 0.75248 0.76132 0.77280 0.78726 0.79629 0.81065 0.81458 0.81657 0.84066 0.85071 0.86375 0.87395 0.87909 0.89411 0.89683 0.90532 0.92619 0.92894 0.94002 0.95229 0.96661 0.97013 0.97562 0.98346 1.00157 1.01204 1.02917 1.03920 1.04571 1.06438 1.08222 1.09204 1.10329 1.13270 1.13635 1.15790 1.16382 1.17127 1.18776 1.21548 1.22932 1.23862 1.26493 1.28615 1.31310 1.36825 1.38020 1.43144 1.44929 1.46915 1.55256 1.63115 1.65994 1.68606 1.73940 1.76579 1.77855 1.83215 22.25779 22.35592 22.44399 22.45427 22.50244 22.52098 22.55969 22.56044 22.57324 22.61322 22.62083 22.63650 22.67581 22.68381 22.74922 22.75595 22.78580 41.41443 41.46534 41.49253 41.50329 41.53875 41.54277 41.55226 41.56875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.226941 -0.460764 -0.276878 -0.467125 -0.445884 -0.478193 -0.158493 -0.241326 -0.151037 -0.159469 -0.087481 -0.091191 0.008871 0.148200 0.196258 0.225253 -0.528677 0.368980 0.394234 -0.344944 -0.404225 -0.406008 -0.407614 -0.240865 -0.233429 0.229461 0.244105 0.241142 0.251608 0.240942 0.371190 0.382997 0.367200 0.401869 0.275161 0.273114 0.240081 0.245063 0.241911 0.232067 0.230838 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 23 24 25 O O O O O O O O C C C C C C C C C C C C C C C C C -0.226941 -0.089574 -0.276878 -0.084129 -0.078684 -0.076324 -0.158493 -0.241326 0.078424 0.084636 0.153662 0.160417 0.249813 0.148200 0.196258 0.225253 -0.253516 0.368980 0.394234 -0.071830 -0.164144 -0.160945 -0.165703 -0.008798 -0.002591 0.00000 7.20061408e-01 2.87455170e-01 -5.33539509e-01 3.51125268e+02 -1.58231030e+01 1.58701195e+02 6.78912753e+00 2.15460733e+01 1.66412781e+02 -6.6670 -2.0418 -0.0004 0.0006 0.0009 2.2622 12.9204 19.7244 29.7605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2575 19.6496 29.7514 42.8846 51.1048 70.4724 94.1995 99.0789 113.4006 151.1956 176.4603 183.6665 202.3181 233.0946 243.2062 261.5570 275.9600 281.9616 318.8713 339.4144 352.7716 381.5790 394.2079 399.3731 412.8945 418.3180 441.3004 478.1766 489.9323 493.2047 510.8337 513.6829 520.1283 538.6116 550.2470 578.3799 591.5143 613.2172 619.3894 630.4811 636.3488 685.9242 715.4224 757.4116 758.6298 768.1502 791.4222 841.5107 847.5857 870.8449 887.4521 932.8916 934.8002 945.0685 962.8910 968.0024 972.8414 992.4043 994.7664 998.4851 1021.4513 1022.6285 1031.2198 1044.3918 1050.0535 1063.8811 1071.4907 1085.4527 1097.7198 1129.4651 1160.1546 1174.3368 1179.6062 1187.6162 1217.3584 1223.3012 1229.4878 1237.8713 1253.4515 1268.9063 1274.6733 1275.6769 1298.8933 1303.7683 1307.4010 1334.0390 1349.1058 1353.0769 1381.1345 1399.9215 1402.8228 1413.2964 1426.2563 1436.9778 1462.7434 1512.7509 1579.1162 1603.7506 1631.1084 1647.3590 1709.2768 2931.8813 2957.3879 2987.4196 2992.4048 3006.3312 3124.0257 3130.3347 3134.3575 3143.5643 3146.1520 3164.4293 3186.1259 3481.8928 3521.4732 3545.5249 3559.8177 5.1287 7.0165 8.8222 8.5038 8.6470 7.1791 6.6872 7.3074 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