Gaussian 09 GINC-KIMIK2019 CBGUSER 000182348 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:9,10,14,6,7,5,8,12,13,11,4,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;s1s2;s11;s3s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26101.inp" -scrdir="/scratch/" chk=000182348.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 000182348 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 8 11 11 13 5 6 7 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 12 13 29 30 14 31 32 33 1.4647 1.371 1.21 1.2067 1.4953 1.4998 1.5023 1.5342 1.1121 1.1119 1.5291 1.1142 1.1113 1.5291 1.1138 1.1114 1.1051 1.1021 1.0959 1.0986 1.0948 1.0959 1.0987 1.0948 1.4962 1.529 1.119 1.1132 1.4909 1.1001 1.0976 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 8 8 15 4 4 4 9 9 17 4 4 4 10 10 19 1 1 1 5 5 21 6 6 6 23 23 24 7 7 7 26 26 27 1 1 2 11 11 11 13 13 29 3 3 12 13 13 13 31 31 32 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 12 12 13 29 30 29 30 30 12 14 14 31 32 33 32 33 33 118.2306 112.0698 110.9366 111.7082 106.0925 113.9706 111.3962 110.1009 109.3424 105.9284 110.1188 107.8354 112.8061 109.057 110.2824 106.5915 109.8263 108.4017 112.7529 109.0729 110.2321 106.4284 108.9321 101.4169 109.2026 112.8317 112.98 110.7941 112.1666 110.8534 111.0077 106.9201 107.8152 107.874 112.0815 110.9065 110.98 106.8564 107.8993 107.9175 122.4021 108.2149 129.3787 114.1322 110.0564 109.4067 109.151 109.481 104.138 119.5591 124.0524 116.3685 111.5946 112.2909 111.4448 107.5315 107.3965 106.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 2 2 2 11 11 29 29 30 30 3 3 3 12 12 12 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 21 22 2 12 8 15 16 8 15 16 9 17 18 9 17 18 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 30 13 29 30 3 14 3 14 3 14 31 32 33 31 32 33 78.0717 -162.7345 -45.7436 -0.3844 178.9274 -139.7107 98.9759 -20.8112 94.6655 -26.6479 -146.435 71.9512 -169.1579 -51.7262 -162.8487 -43.9578 73.4739 -159.0645 -39.9847 77.5791 75.1097 -165.8105 -48.2466 173.7217 61.9157 -64.7347 -62.5096 -174.3156 59.034 53.4783 -58.3278 175.0219 -67.913 51.5255 171.4004 173.946 -66.6155 53.2595 57.2194 176.6579 -63.4672 -68.8265 50.5106 170.4572 172.5065 -68.1563 51.7903 55.9966 175.3337 -64.7197 152.277 29.1676 -84.68 -28.4747 -151.5841 94.5683 -125.3889 56.1718 -1.7896 179.7711 111.6085 -66.8308 6.787 -114.0367 126.8496 -174.8516 64.3247 -54.789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6695 LenP2D= 21721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.18D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00124 0.00194 0.00298 0.00359 0.00393 0.00493 0.00510 0.00553 0.00780 0.01771 0.02202 0.02522 0.04058 0.04226 0.04563 0.04621 0.04994 0.05186 0.05362 0.05409 0.05439 0.05513 0.05553 0.05616 0.05641 0.05690 0.06336 0.07061 0.07512 0.08751 0.09316 0.09373 0.09770 0.11691 0.12364 0.12861 0.12886 0.13373 0.13775 0.15379 0.15589 0.15925 0.16001 0.16006 0.16034 0.16051 0.16113 0.16174 0.18690 0.19715 0.20114 0.22089 0.23020 0.23686 0.23979 0.24407 0.24996 0.25220 0.27823 0.28260 0.29147 0.29667 0.29908 0.30545 0.31366 0.31837 0.32200 0.32215 0.32317 0.32381 0.32398 0.32467 0.32530 0.32690 0.32741 0.33158 0.33272 0.33506 0.33679 0.33718 0.33845 0.33909 0.33983 0.34219 0.34276 0.34343 0.35586 0.35808 0.39124 0.51607 0.86554 0.99991 RFO step: Lambda=-6.53150082D-08. 1 2 3 0.00150547 0.00000168 0.00000000 0.00000126 0.00000023 0.00000023 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 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 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 2.83412 2.62575 2.37293 2.37376 2.79842 2.80861 2.81498 2.91100 2.10539 2.08600 2.91095 2.08804 2.11505 2.91081 2.09031 2.11455 2.07806 2.08540 2.08909 2.08607 2.08996 2.08842 2.08626 2.09005 2.88261 2.92736 2.07752 2.09132 2.86687 2.07964 2.09346 2.08871 2.03345 1.99061 1.96763 1.98809 1.90277 1.96154 1.91865 1.91017 1.90041 1.86933 1.96923 1.87659 1.94506 1.89410 1.91652 1.85782 1.97294 1.87930 1.93809 1.89836 1.91679 1.85369 1.92720 1.82373 1.90037 1.94010 1.93931 1.92955 1.95311 1.92170 1.92772 1.88474 1.87626 1.89867 1.95509 1.92234 1.92596 1.88343 1.87726 1.89806 2.16180 1.92825 2.19314 1.95276 1.91695 1.87410 1.90719 1.89398 1.91844 2.09687 2.15206 2.03420 1.92858 1.91106 1.92073 1.90327 1.93597 1.86291 1.51790 -2.67774 -0.61574 0.02769 -3.11379 -2.43762 1.72460 -0.35568 1.54289 -0.57808 -2.65836 1.27153 -2.92377 -0.89409 -2.71890 -0.63101 1.39867 -2.65664 -0.55936 1.46316 1.32262 -2.86328 -0.84076 -3.08865 1.17876 -0.97806 -0.93676 -2.95253 1.17384 1.10128 -0.91449 -3.07131 -1.07406 1.02222 3.11949 3.13137 -1.05554 1.04173 1.10718 -3.07973 -0.98246 -1.08368 1.01267 3.10848 3.11315 -1.07368 1.02213 1.09134 -3.09549 -0.99969 2.13646 0.01526 -2.07034 -1.00502 -3.12622 1.07137 -1.91352 1.23869 0.21329 -2.91769 2.30508 -0.82590 0.16487 -1.93185 2.30883 -2.98771 1.19876 -0.84374 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00007 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00001 0.00003 0.00005 0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00003 0.00004 -0.00006 -0.00008 -0.00001 -0.00022 -0.00007 0.00010 -0.00006 0.00012 -0.00012 0.00003 0.00000 -0.00007 -0.00001 0.00000 0.00006 0.00002 -0.00006 0.00003 -0.00002 0.00005 0.00002 -0.00002 0.00014 -0.00004 -0.00005 -0.00010 0.00007 -0.00003 0.00003 -0.00004 0.00000 0.00005 -0.00004 -0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00004 -0.00005 -0.00001 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-0.00043 0.00103 0.00132 0.00127 0.00076 0.00105 0.00099 -0.00006 0.00006 0.00002 0.00003 0.00001 0.00005 0.00000 0.00000 -0.00007 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00018 -0.00007 0.00002 -0.00002 -0.00001 -0.00006 -0.00001 0.00003 0.00009 0.00003 -0.00008 -0.00021 -0.00028 0.00004 -0.00002 0.00023 -0.00007 0.00010 0.00013 -0.00007 0.00003 -0.00013 0.00004 -0.00001 -0.00001 -0.00003 0.00005 -0.00011 0.00010 -0.00001 0.00012 -0.00003 0.00003 -0.00022 0.00009 0.00002 0.00009 -0.00001 -0.00008 0.00011 -0.00007 -0.00004 0.00000 0.00004 -0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00004 0.00006 -0.00021 0.00003 0.00018 -0.00005 0.00002 0.00005 -0.00004 -0.00004 0.00007 -0.00007 0.00006 -0.00017 0.00012 0.00012 -0.00006 -0.00109 -0.00131 -0.00130 0.00028 0.00040 0.00045 0.00032 0.00018 0.00081 0.00068 0.00054 0.00014 0.00001 -0.00003 -0.00016 -0.00029 -0.00033 0.00211 0.00195 0.00195 0.00236 0.00219 0.00220 -0.00109 -0.00098 -0.00091 -0.00106 -0.00096 -0.00089 -0.00085 -0.00074 -0.00067 -0.00054 -0.00035 -0.00045 -0.00044 -0.00025 -0.00036 -0.00037 -0.00018 -0.00029 0.00060 0.00063 0.00067 0.00072 0.00074 0.00079 0.00073 0.00076 0.00080 0.00110 0.00129 0.00111 0.00122 0.00141 0.00123 -0.00026 -0.00005 -0.00041 -0.00020 -0.00036 -0.00015 -0.00085 -0.00099 -0.00086 -0.00106 -0.00121 -0.00107 2.83406 2.62581 2.37295 2.37379 2.79844 2.80866 2.81498 2.91100 2.10532 2.08597 2.91096 2.08802 2.11508 2.91083 2.09032 2.11454 2.07808 2.08537 2.08904 2.08605 2.08995 2.08839 2.08623 2.09004 2.88243 2.92729 2.07753 2.09130 2.86686 2.07958 2.09345 2.08874 2.03354 1.99063 1.96754 1.98788 1.90249 1.96158 1.91862 1.91040 1.90034 1.86944 1.96935 1.87652 1.94510 1.89397 1.91655 1.85780 1.97292 1.87928 1.93813 1.89825 1.91689 1.85368 1.92732 1.82369 1.90040 1.93987 1.93940 1.92957 1.95320 1.92168 1.92764 1.88485 1.87619 1.89863 1.95509 1.92238 1.92594 1.88343 1.87722 1.89809 2.16178 1.92821 2.19320 1.95254 1.91697 1.87427 1.90714 1.89399 1.91849 2.09683 2.15203 2.03427 1.92852 1.91112 1.92055 1.90339 1.93609 1.86285 1.51681 -2.67905 -0.61704 0.02797 -3.11339 -2.43718 1.72491 -0.35551 1.54369 -0.57740 -2.65782 1.27167 -2.92376 -0.89412 -2.71907 -0.63130 1.39833 -2.65453 -0.55741 1.46511 1.32498 -2.86109 -0.83856 -3.08974 1.17778 -0.97897 -0.93782 -2.95349 1.17295 1.10044 -0.91523 -3.07198 -1.07459 1.02187 3.11904 3.13093 -1.05579 1.04137 1.10680 -3.07992 -0.98275 -1.08308 1.01330 3.10915 3.11387 -1.07293 1.02292 1.09207 -3.09474 -0.99889 2.13755 0.01654 -2.06923 -1.00380 -3.12481 1.07260 -1.91378 1.23864 0.21289 -2.91788 2.30471 -0.82606 0.16402 -1.93284 2.30798 -2.98877 1.19755 -0.84481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.008083 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.828310e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 8 11 11 13 5 6 7 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 12 13 29 30 14 31 32 33 1.4998 1.3895 1.2557 1.2561 1.4809 1.4863 1.4896 1.5404 1.1141 1.1039 1.5404 1.1049 1.1192 1.5403 1.1061 1.119 1.0997 1.1035 1.1055 1.1039 1.106 1.1051 1.104 1.106 1.5254 1.5491 1.0994 1.1067 1.5171 1.1005 1.1078 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 5 6 4 4 4 8 8 15 4 4 4 9 9 17 4 4 4 10 10 19 1 1 1 5 5 21 6 6 6 23 23 24 7 7 7 26 26 27 1 1 2 11 11 11 13 13 29 3 3 12 13 13 13 31 31 32 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 12 12 13 29 30 29 30 30 12 14 14 31 32 33 32 33 33 116.5082 114.0534 112.7367 113.9092 109.0209 112.3879 109.9303 109.4447 108.8852 107.105 112.8284 107.5207 111.444 108.5238 109.8084 106.445 113.041 107.6762 111.0441 108.7682 109.8241 106.2086 110.4207 104.492 108.8833 111.1594 111.114 110.5553 111.9049 110.1051 110.4502 107.9877 107.5016 108.7857 112.0185 110.1419 110.3494 107.9124 107.5592 108.7509 123.862 110.4805 125.6575 111.8847 109.833 107.3778 109.2742 108.5169 109.9185 120.1417 123.3042 116.5512 110.4997 109.4959 110.0495 109.0494 110.9231 106.7368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 11 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 2 2 2 11 11 29 29 30 30 3 3 3 12 12 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 8 8 8 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 5 21 22 2 12 8 15 16 8 15 16 9 17 18 9 17 18 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 30 13 29 30 3 14 3 14 3 14 31 32 33 31 32 86.9691 -153.4233 -35.2795 1.5862 -178.4072 -139.6656 98.8121 -20.3791 88.4008 -33.1216 -152.3128 72.853 -167.5195 -51.2276 -155.7817 -36.1543 80.1377 -152.2145 -32.0491 83.8327 75.7806 -164.054 -48.1722 -176.9668 67.5381 -56.0385 -53.6722 -169.1674 67.256 63.0989 -52.3962 -175.9729 -61.5389 58.5688 178.7337 179.4144 -60.4779 59.687 63.4366 -176.4557 -56.2908 -62.0905 58.0218 178.1026 178.3705 -61.5172 58.5636 62.529 -177.3587 -57.2779 122.4099 0.8741 -118.6217 -57.5834 -179.1192 61.385 -109.6364 70.9717 12.2209 -167.1711 132.0711 -47.3208 9.4461 -110.6869 132.2864 -171.1831 68.6839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:9,10,14,6,7,5,8,12,13,11,4,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;s1s2;s11;s3s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263140 0.000000 4.399271 4.005318 0.000000 3.717012 4.324829 7.372171 0.000000 2.440744 3.149394 5.888437 1.495331 0.000000 4.783534 5.557999 8.126004 1.499822 2.484116 0.000000 4.524863 4.414192 7.885489 1.502283 2.469475 2.484575 0.000000 1.464680 2.725538 5.696776 2.421081 1.534208 3.660803 3.242988 0.000000 4.870039 6.195227 8.322916 2.482991 3.073228 1.529085 3.808297 3.919476 0.000000 5.702716 5.724849 9.340167 2.480566 3.781740 3.100763 1.529093 4.293694 4.278473 0.000000 1.371003 1.210045 3.480197 4.455340 3.107669 5.588968 4.920897 2.434064 5.928616 6.218179 0.000000 2.323952 2.449533 2.369423 5.802735 4.380922 6.804749 6.381493 3.709624 6.950798 7.692381 1.496224 0.000000 3.655426 2.978923 1.206664 6.734926 5.287914 7.666881 7.139189 4.917980 7.963950 8.544876 2.539117 1.528987 0.000000 4.413398 2.965017 2.386079 7.167282 5.838493 8.235107 7.269734 5.456346 8.755336 8.628412 3.077985 2.566188 1.490861 0.000000 2.719227 2.593996 5.394399 2.196354 1.112093 3.115884 2.573450 2.182495 3.966951 4.072824 2.866280 4.161278 4.784040 5.166017 0.000000 2.635072 3.749783 5.702091 2.164622 1.111937 2.527328 3.377016 2.172616 2.686255 4.622952 3.427937 4.423296 5.309361 6.100802 1.775352 0.000000 5.728277 6.367799 9.163976 2.124750 3.421484 1.114198 2.585757 4.480924 2.166122 2.651942 6.511281 7.796328 8.656928 9.128448 3.975967 3.619751 0.000000 5.070579 5.612303 7.856560 2.185536 2.724575 1.111300 2.892316 4.154343 2.179722 3.747874 5.696575 6.839883 7.510079 8.078814 3.027177 2.579074 1.784252 0.000000 4.095838 3.626206 7.369933 2.133938 2.551292 3.422779 1.113761 2.923022 4.610790 2.166010 4.286473 5.779556 6.509319 6.486474 2.441410 3.625823 3.664455 3.789665 0.000000 5.097058 4.702586 7.939023 2.187147 2.910096 2.697157 1.111417 3.987377 4.188180 2.179175 5.314507 6.727157 7.279863 7.356012 2.676005 3.662632 2.755707 2.678800 1.782101 0.000000 2.001847 3.741652 6.369648 2.715949 2.211533 3.751145 3.781850 1.105123 3.623337 4.556485 3.251086 4.300641 5.655375 6.323420 3.121716 2.539886 4.521016 4.435980 3.644658 4.643716 0.000000 2.102833 2.543355 6.091466 2.740240 2.211065 4.182688 3.066081 1.102142 4.675662 3.979189 2.629961 4.019902 5.153221 5.403578 2.556704 3.113412 4.819838 4.723307 2.429509 3.897585 1.816816 0.000000 4.284607 5.793962 7.484720 2.825317 2.845152 2.191688 4.270826 3.628597 1.095868 5.013706 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13235 0.85931 0.94896 0.88091 1.01398 1.21217 1.21713 0.16636 0.38458 0.42392 1.13243 0.85924 0.97109 0.83619 1.28795 1.07362 1.05679 0.42610 0.21260 0.36442 1.13247 0.85920 0.97794 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0.51434 0.26993 0.51498 0.28895 0.51291 0.24245 0.51308 0.25934 0.51663 0.27064 0.51062 0.25752 0.51375 0.27124 0.51652 0.27251 0.51031 0.25778 0.51388 0.27155 0.49651 0.21852 0.49761 0.24365 0.50708 0.24503 0.50599 0.25775 0.49518 0.20970 -1.7884 1.2142 1.5410 2.6547 -84.1895 -91.1068 -88.7954 6.8802 12.0610 -4.8776 3.8411 -3.0762 -0.7648 6.8802 12.0610 -4.8776 27.8236 103.0065 46.1057 -11.8346 64.7077 42.1907 2.8424 40.6320 24.1347 -26.3835 -5015.0784 -1043.0537 -429.5867 494.0880 398.2641 348.9654 -88.2154 216.6706 -87.7732 -1108.5808 -979.7202 -267.8303 -135.2049 120.2294 153.9915 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 0 182.11189999999993 AuxInfo=1/0/N:9,10,14,6,7,5,8,12,13,11,4,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;s1s2;s11;s3s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334912 0.000000 4.085111 4.118850 0.000000 3.788041 4.380287 6.878412 0.000000 2.496870 3.378136 5.440248 1.480863 0.000000 4.898568 5.716491 7.651520 1.486253 2.489187 0.000000 4.500773 4.308474 7.332904 1.489625 2.473278 2.494496 0.000000 1.499753 2.774926 5.354067 2.460249 1.540436 3.698311 3.231624 0.000000 5.139185 6.491959 8.071672 2.521564 3.151948 1.540409 3.823608 4.038556 0.000000 5.666678 5.470268 8.796408 2.527392 3.794915 3.189261 1.540333 4.265362 4.321182 0.000000 1.389488 1.255698 3.430882 4.502396 3.240686 5.724505 4.830249 2.457666 6.233745 6.053262 0.000000 2.395991 2.477267 2.435523 5.889066 4.516734 6.991538 6.303167 3.794592 7.368135 7.568183 1.525414 0.000000 3.531169 3.093706 1.256140 6.493530 5.103509 7.471238 6.788130 4.795990 7.999593 8.179670 2.547183 1.549091 0.000000 4.490497 3.190984 2.443802 7.037543 5.798450 8.106608 7.013964 5.541066 8.857900 8.347804 3.226332 2.608102 1.517082 0.000000 2.693876 2.894574 4.836674 2.165873 1.114123 3.104285 2.594829 2.181025 4.030613 4.100913 2.964052 4.188867 4.482819 5.005285 0.000000 2.756665 4.126533 5.341195 2.127420 1.103866 2.518798 3.377620 2.166156 2.757623 4.637530 3.703992 4.724477 5.247093 6.155275 1.784164 0.000000 5.816253 6.410916 8.630546 2.102053 3.404361 1.104941 2.552778 4.508133 2.162230 2.744115 6.570292 7.911888 8.388906 8.908447 3.929693 3.596721 0.000000 5.145415 5.847152 7.304367 2.162854 2.719301 1.119236 2.949506 4.170908 2.189532 3.893762 5.847184 7.002667 7.256706 7.871554 3.003221 2.561792 1.781512 0.000000 3.978730 3.373122 6.766687 2.107880 2.507119 3.406621 1.106142 2.869407 4.619671 2.166230 4.066520 5.561159 6.076772 6.182955 2.410805 3.577386 3.625256 3.793984 0.000000 5.105575 4.710081 7.375038 2.160595 2.952926 2.695027 1.118973 4.010919 4.205103 2.189470 5.292783 6.682336 6.922101 7.045992 2.737994 3.716107 2.665382 2.742849 1.779508 0.000000 2.069767 3.762101 6.062437 2.787660 2.192058 3.805171 3.801124 1.099664 3.742407 4.578463 3.283903 4.439675 5.585017 6.461387 3.098366 2.469997 4.597523 4.451204 3.633733 4.683941 0.000000 2.130342 2.444196 5.830886 2.696073 2.194420 4.130047 2.965484 1.103546 4.689169 3.815293 2.579239 4.051553 5.070275 5.548175 2.580312 3.092563 4.738701 4.682153 2.327494 3.846469 1.810868 0.000000 4.531116 6.162077 7.310308 2.826214 2.903210 2.205809 4.280313 3.682173 1.105497 5.026513 5.709162 6.689227 7.330144 8.324803 3.802260 2.190877 3.099455 2.575587 4.888746 4.679617 3.333097 4.536112 0.000000 5.311978 6.705976 8.648552 2.775343 3.563017 2.181856 3.992717 4.089452 1.103899 4.171683 6.466359 7.658665 8.464677 9.313975 4.565372 3.363457 2.501787 3.106207 4.742018 4.597992 3.577250 4.613819 1.787299 0.000000 6.155932 7.503582 8.824810 3.472152 4.130577 2.187801 4.638120 5.118500 1.105958 5.032373 7.239022 8.318862 8.857539 9.730955 4.901105 3.631332 2.502839 2.507909 5.531101 4.844056 4.825159 5.780099 1.783434 1.796677 0.000000 6.380257 6.409877 9.480254 2.837926 4.275021 2.955758 2.206892 4.942293 4.001795 1.105147 6.896788 8.388884 8.967726 9.213505 4.667224 4.929002 2.173623 3.673191 3.103288 2.571181 5.123929 4.671078 4.886796 3.852438 4.510434 0.000000 5.480592 5.459218 8.964768 2.777778 3.945490 3.606865 2.182334 4.037586 4.431273 1.104001 5.963513 7.480406 8.282978 8.521767 4.442438 4.792395 3.286871 4.494608 2.513509 3.106779 4.161435 3.495674 5.073354 4.030729 5.241211 1.786245 0.000000 6.334271 5.744302 9.241221 3.476447 4.603771 4.162289 2.186487 5.025438 5.387540 1.106007 6.512988 8.022435 8.547493 8.522268 4.704593 5.522682 3.657182 4.719757 2.498307 2.512694 5.457538 4.415093 6.086711 5.271688 6.054610 1.783848 1.796408 0.000000 2.399597 3.337589 2.553229 6.062654 4.641654 7.035964 6.712619 3.898875 7.187746 7.973671 2.161817 1.099374 2.175456 3.517616 4.503767 4.618486 8.026276 7.059854 6.095566 7.139111 4.319562 4.389360 6.387150 7.473298 8.099287 8.711483 7.834472 8.549162 0.000000 3.100388 2.796737 3.196316 6.622126 5.339820 7.827752 6.917200 4.414171 8.215573 8.069767 2.135423 1.106681 2.171020 2.767983 5.044868 5.658081 8.695684 7.922785 6.069692 7.364702 5.001033 4.460708 7.576125 8.405244 9.209364 8.965050 7.891231 8.446575 1.806199 0.000000 5.312471 4.048584 2.597930 7.548250 6.333477 8.498306 7.484772 6.302000 9.310907 8.869294 4.130103 3.541107 2.163792 1.100499 5.434369 6.621809 9.287124 8.127002 6.725765 7.359011 7.255258 6.363734 8.787137 9.866989 10.108709 9.681799 9.158758 9.005778 4.329698 3.815977 0.000000 5.064993 3.740540 3.099323 7.875640 6.645903 9.020576 7.827103 6.187695 9.728348 9.082747 3.763205 2.934479 2.156519 1.107811 5.930235 7.034437 9.814329 8.858937 6.924176 7.939700 7.045332 6.109074 9.178383 10.109737 10.641770 10.002427 9.168079 9.220336 3.823667 2.671171 1.798377 0.000000 4.201302 2.430265 3.214527 6.373734 5.268848 7.526404 6.178829 5.018137 8.397420 7.447449 2.865234 2.790290 2.161704 1.105299 4.442295 5.800239 8.242878 7.356386 5.285524 6.222079 6.010417 4.855298 7.981789 8.803849 9.302463 8.354523 7.634396 7.545700 3.834029 2.933623 1.817018 1.775996 0.000000 1.1631607 0.2567180 0.2384022 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= 173 173 173 173 173 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6706 LenP2D= 21751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.55D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.618828356275 -671.743754975681 -0.124926619406 -671.855104712276 -0.111349736595 -671.203111251839 0.651993460437 -671.930096994240 -0.726985742401 -671.984018797265 -0.053921803025 -671.991577703191 -0.007558905926 -671.991840710665 -0.000263007475 -671.991858927146 -0.000018216480 -671.991862687638 -0.000003760492 -671.991914372461 -0.000051684823 -671.991914604860 -0.000000232399 -671.991914542405 0.000000062455 -671.991914649618 -0.000000107213 -671.991914654438 -0.000000004821 -671.991914654701 -0.000000000262 -671.991914654786 -0.000000000085 -671.991914654804 -0.000000000018 -671.991914655 18 6.693795896356e+02 -3.405988381692e+03 1.146155437260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.03592614e-01 4.77712928e-01 6.06284380e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004889563 -0.019300988 0.008006171 -0.001578762 0.065561399 -0.021192683 0.020734585 -0.055967468 -0.053334249 0.002600302 0.004212093 -0.020098458 -0.006396166 -0.001188601 0.005489721 -0.003546777 0.004848751 0.010003751 0.003021372 -0.003204169 0.010665640 -0.002961648 -0.006764337 0.002015052 -0.002661628 -0.001966933 0.001663892 -0.001347607 0.003045348 0.002404414 -0.000202643 -0.047753394 0.020096410 0.007772078 -0.020311752 0.005232513 -0.017190787 0.041948422 0.047134142 0.005176701 0.022204402 -0.010743358 -0.002435437 0.002336018 0.001184024 -0.001298831 0.003630505 0.004607746 0.005175715 -0.003397499 0.000039620 0.002288910 0.000798792 -0.003549790 -0.003573096 -0.003379734 -0.001204994 0.000227407 -0.001068510 -0.003966456 -0.005474756 0.006059078 -0.003795330 -0.002517670 0.002608304 -0.000902974 0.004231919 -0.003944313 -0.002142141 -0.001140227 0.002674988 0.003422833 -0.005177774 -0.003559102 -0.004019136 -0.005084096 -0.000183230 -0.002974059 0.002602919 -0.001812974 0.003113587 -0.000325371 0.007329297 -0.001352593 0.001179366 0.010367647 -0.001460259 -0.000737965 0.004587835 -0.002158715 0.001917184 -0.003722693 -0.001661816 0.001709707 -0.001006581 0.006778242 0.000123515 -0.003680600 0.002699252 0.065561399 0.014657367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.007174176559 -672.007206158674 -0.000031982116 -672.007206006540 0.000000152135 -672.007206304385 -0.000000297845 -672.007206383405 -0.000000079020 -672.007206391575 -0.000000008170 -672.007206391937 -0.000000000362 -672.007206392023 -0.000000000086 -672.007206392023 0.000000000000 -672.007206392 9 6.687464663753e+02 -3.390983048133e+03 1.139046326844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815348 -18.771258 -18.767493 -13.990651 -10.043089 -10.005901 -9.954208 -9.927942 -9.926170 -9.920975 -9.919660 -9.900762 -9.884394 -9.882821 -1.017025 -0.963515 -0.939747 -0.838465 -0.730549 -0.697798 -0.687798 -0.666821 -0.640771 -0.586581 -0.560914 -0.519271 -0.509864 -0.485667 -0.463213 -0.441285 -0.436756 -0.423823 -0.419856 -0.405798 -0.398160 -0.396055 -0.384560 -0.382201 -0.376143 -0.359024 -0.345454 -0.341027 -0.340144 -0.334177 -0.324046 -0.319182 -0.315112 -0.312590 -0.305343 -0.292254 -0.291166 -0.264716 -0.239706 -0.210981 -0.164130 -0.078901 -0.051784 0.040682 0.078835 0.083825 0.086767 0.095763 0.102145 0.114721 0.116471 0.118380 0.120762 0.127923 0.131173 0.141541 0.144976 0.146973 0.155238 0.160466 0.166838 0.171020 0.177329 0.181454 0.183391 0.187457 0.189936 0.193097 0.201635 0.208425 0.214777 0.222828 0.225116 0.234122 0.251616 0.264091 0.268842 0.271974 0.275449 0.290331 0.298111 0.305897 0.308992 0.328632 0.336457 0.343380 0.349686 0.365091 0.373433 0.382150 0.394601 0.402085 0.409341 0.417709 0.433167 0.436105 0.452802 0.454986 0.463682 0.475592 0.486690 0.497501 0.502140 0.540779 0.564994 0.587724 0.657714 0.687336 0.702893 0.728356 0.755465 0.765350 0.786244 0.819075 0.826686 0.839282 0.859790 0.868267 0.892069 0.902000 0.921286 0.931108 0.944397 0.963464 0.972637 0.977316 0.998671 1.030793 1.053412 1.065970 1.072662 1.086154 1.097617 1.102564 1.115515 1.119155 1.131023 1.140716 1.162593 1.195417 1.203628 1.235832 1.282345 1.329795 1.360356 1.392644 1.505222 1.626013 1.676939 1.725901 22.334124 22.469810 22.483804 22.521179 22.554209 22.599383 22.617582 22.619053 22.639528 22.645655 31.535104 41.492744 41.515445 41.531845 29.115713 29.117117 29.117110 22.049792 15.957668 15.958081 15.958185 15.953978 15.957779 15.959351 15.959250 15.954615 15.957101 15.957129 2.485839 2.651764 2.815353 1.725096 1.579368 1.537388 1.393335 1.472999 1.539410 1.602164 1.386585 1.736885 1.344039 1.675006 1.303515 1.211303 1.375331 1.259224 1.618914 1.214190 1.524808 1.273245 1.508795 1.114455 1.269144 1.606905 1.435008 1.293068 1.208592 1.485197 1.455669 1.513434 1.427410 1.369254 1.496146 1.453797 1.291956 2.265116 2.422812 2.347293 1.710552 2.123757 2.316082 2.129924 1.369563 1.017199 1.160630 1.228335 1.134735 1.246742 1.296653 1.188428 1.597788 1.299048 1.359441 1.204081 1.145318 1.190693 1.175969 1.331360 1.244545 0.901101 1.197055 1.142396 1.226971 1.095200 1.303799 1.564327 1.208717 1.487018 1.189609 1.568494 1.493360 1.463634 1.491364 1.387313 1.349104 1.266810 1.354727 1.643932 1.471100 1.554314 1.600847 2.012357 1.874265 1.689171 2.016632 2.017074 1.991780 2.207767 2.491816 2.213787 2.355511 1.858738 1.888634 1.946662 1.783657 2.124079 2.034632 2.276939 2.537806 2.403385 3.148921 1.948721 2.302068 2.244879 2.469091 2.423524 2.596002 2.419705 2.493089 2.501369 2.544927 2.649134 2.660179 2.674643 2.657950 2.899658 2.910311 2.940722 2.889944 2.829145 3.011896 2.916014 2.958843 2.845350 2.849857 2.716943 2.616464 2.601054 2.616763 2.624387 2.590204 2.617230 2.623241 2.625536 2.533766 2.654086 2.796494 2.717726 2.649437 2.793898 2.956577 2.803802 2.713710 2.900944 3.983643 5.023121 5.237201 5.051167 57.411277 57.403902 57.405062 57.405223 57.410994 57.376024 57.393578 57.386794 57.382068 57.382352 80.072151 105.850015 105.844119 105.843223 6.687464663752D+02 PT3035S 2017-10-17T08:09:36.000+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 O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.239674 -0.220445 -0.165246 -0.116631 -0.363365 -0.324277 -0.331766 -0.329080 -0.688259 -0.690860 0.279271 -0.629477 0.221056 -0.788495 0.247756 0.216773 0.204477 0.194196 0.215732 0.196076 0.244639 0.227581 0.212734 0.231856 0.215004 0.210963 0.231912 0.214574 0.284967 0.258738 0.247891 0.236256 0.295125 0.00000 -10.00590 -9.95421 -9.92794 -9.92617 -9.92097 -9.91966 -9.90076 -9.88439 -9.88282 -1.01703 -0.96351 -0.93975 -0.83846 -0.73055 -0.69780 -0.68780 -0.66682 -0.64077 -0.58658 -0.56091 -0.51927 -0.50986 -0.48567 -0.46321 -0.44128 -0.43676 -0.42382 -0.41986 -0.40580 -0.39816 -0.39605 -0.38456 -0.38220 -0.37614 -0.35902 -0.34545 -0.34103 -0.34014 -0.33418 -0.32405 -0.31918 -0.31511 -0.31259 -0.30534 -0.29225 -0.29117 -0.26472 -0.23971 -0.21098 -0.16413 -0.07890 -0.05178 0.04068 0.07884 0.08383 0.08677 0.09576 0.10214 0.11472 0.11647 0.11838 0.12076 0.12792 0.13117 0.14154 0.14498 0.14697 0.15524 0.16047 0.16684 0.17102 0.17733 0.18145 0.18339 0.18746 0.18994 0.19310 0.20164 0.20843 0.21478 0.22283 0.22512 0.23412 0.25162 0.26409 0.26884 0.27197 0.27545 0.29033 0.29811 0.30590 0.30899 0.32863 0.33646 0.34338 0.34969 0.36509 0.37343 0.38215 0.39460 0.40209 0.40934 0.41771 0.43317 0.43610 0.45280 0.45499 0.46368 0.47559 0.48669 0.49750 0.50214 0.54078 0.56499 0.58772 0.65771 0.68734 0.70289 0.72836 0.75547 0.76535 0.78624 0.81908 0.82669 0.83928 0.85979 0.86827 0.89207 0.90200 0.92129 0.93111 0.94440 0.96346 0.97264 0.97732 0.99867 1.03079 1.05341 1.06597 1.07266 1.08615 1.09762 1.10256 1.11552 1.11916 1.13102 1.14072 1.16259 1.19542 1.20363 1.23583 1.28234 1.32979 1.36036 1.39264 1.50522 1.62601 1.67694 1.72590 22.33412 22.46981 22.48380 22.52118 22.55421 22.59938 22.61758 22.61905 22.63953 22.64566 31.53510 41.49274 41.51544 41.53184 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85925 0.95498 0.89341 0.98905 1.18885 1.23104 0.17192 0.37107 0.45408 1.13253 0.85917 0.97471 0.85557 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0.23359 0.51304 0.25351 0.51607 0.26163 0.51780 0.27462 0.51297 0.29404 0.51680 0.25907 0.51278 0.29391 0.51442 0.24116 0.51071 0.25472 0.51247 0.27752 0.50908 0.26382 0.50927 0.28132 0.51238 0.28037 0.50907 0.26582 0.50924 0.28095 0.50458 0.21685 0.50203 0.25823 0.50601 0.24271 0.50200 0.26493 0.49867 0.21838 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.246071 -0.253376 -0.194667 -0.111241 -0.366457 -0.328253 -0.335390 -0.317285 -0.670795 -0.668981 0.280012 -0.581394 0.222710 -0.755867 0.233451 0.222304 0.207576 0.192996 0.224123 0.193307 0.244418 0.234579 0.210011 0.227106 0.209413 0.207247 0.225107 0.209804 0.278574 0.239739 0.251278 0.233070 0.282950 0.00000 -4.51248076e-01 4.69133606e-01 4.72911241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1470 1.1924 1.2020 2.0450 -77.4155 -92.5313 -89.1420 5.7070 9.4486 -6.4237 8.9475 -6.1684 -2.7791 5.7070 9.4486 -6.4237 73.7692 104.5117 37.4520 -9.3133 52.7348 25.9796 5.6240 41.4101 20.3673 -25.9841 -4636.8520 -1032.9421 -512.4044 337.8757 282.9449 268.5336 -91.2344 160.1961 -90.5828 -1054.1075 -944.3241 -281.9630 -111.4035 96.9835 128.6547 0 -672.0072064 6.534E-9 1.995E-5 6.6522152,-4.5860403,-2.0661748,4.2429864,7.0248341,-4.7758401 C01 [X(C10H19N1O3)] -0.4512481 0.4691336 0.4729112 @ -0.000028116 0.000022652 0.000019404 0.000002588 -0.000000265 -0.000002690 0.000006907 -0.000013505 -0.000015298 -0.000018682 -0.000004645 0.000053467 0.000047751 0.000011723 -0.000044315 0.000017724 0.000007640 -0.000000011 -0.000009414 -0.000032463 -0.000046207 -0.000000582 0.000014505 0.000013962 0.000014658 -0.000016061 0.000017425 -0.000004715 -0.000003138 0.000027494 0.000076625 -0.000030177 -0.000042897 -0.000034778 0.000021325 0.000041515 -0.000041868 0.000049600 0.000032702 0.000013240 0.000007753 -0.000047371 -0.000017261 -0.000002358 0.000003602 -0.000000755 0.000012799 0.000013154 -0.000000268 -0.000017736 0.000002857 -0.000003164 -0.000003058 -0.000011344 -0.000000156 -0.000000192 0.000003150 0.000001014 0.000006207 -0.000002558 -0.000011511 -0.000007993 -0.000009126 0.000004384 -0.000015894 -0.000000814 -0.000020724 0.000004550 -0.000005554 -0.000004078 -0.000000530 -0.000006716 0.000005390 0.000002444 0.000004295 0.000013611 0.000011493 0.000008858 -0.000000572 0.000006287 -0.000007656 -0.000003424 -0.000009158 -0.000007424 0.000002722 -0.000004217 -0.000014925 0.000006091 -0.000001038 -0.000010134 -0.000003380 -0.000018544 0.000016962 -0.000004504 0.000004704 0.000005551 -0.000004752 -0.000002708 0.000010640 182.11189999999993 AuxInfo=1/0/N:9,10,14,6,7,5,8,12,13,11,4,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;s1s2;s11;s3s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000182348 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:9,10,14,6,7,5,8,12,13,11,4,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;s1s2;s11;s3s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27018.inp" -scrdir="/scratch/" chk=000182348-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 000182348 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000124 0.000039 0.090870 0.025226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.269823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.1830658381 178 412 178 55 55 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 33 33 33 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 0 182.11189999999993 AuxInfo=1/0/N:9,10,14,6,7,5,8,12,13,11,4,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;s1s2;s11;s3s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334913 0.000000 4.085111 4.118850 0.000000 3.788041 4.380287 6.878413 0.000000 2.496868 3.378136 5.440248 1.480863 0.000000 4.898567 5.716491 7.651520 1.486252 2.489187 0.000000 4.500773 4.308474 7.332904 1.489625 2.473279 2.494496 0.000000 1.499752 2.774926 5.354067 2.460249 1.540435 3.698310 3.231624 0.000000 5.139184 6.491959 8.071672 2.521564 3.151948 1.540409 3.823607 4.038556 0.000000 5.666678 5.470269 8.796409 2.527392 3.794916 3.189261 1.540333 4.265362 4.321182 0.000000 1.389488 1.255699 3.430882 4.502397 3.240686 5.724505 4.830249 2.457666 6.233745 6.053263 0.000000 2.395991 2.477267 2.435524 5.889066 4.516733 6.991537 6.303167 3.794591 7.368135 7.568183 1.525413 0.000000 3.531169 3.093706 1.256140 6.493531 5.103509 7.471237 6.788130 4.795990 7.999593 8.179670 2.547183 1.549091 0.000000 4.490497 3.190984 2.443802 7.037544 5.798450 8.106608 7.013964 5.541065 8.857900 8.347805 3.226332 2.608102 1.517083 0.000000 2.693875 2.894574 4.836674 2.165874 1.114123 3.104285 2.594829 2.181024 4.030613 4.100913 2.964052 4.188866 4.482819 5.005285 0.000000 2.756665 4.126533 5.341195 2.127420 1.103866 2.518797 3.377620 2.166156 2.757622 4.637530 3.703992 4.724477 5.247093 6.155275 1.784165 0.000000 5.816253 6.410916 8.630546 2.102053 3.404361 1.104941 2.552778 4.508133 2.162230 2.744116 6.570292 7.911887 8.388906 8.908447 3.929693 3.596721 0.000000 5.145415 5.847152 7.304367 2.162853 2.719301 1.119236 2.949506 4.170908 2.189531 3.893762 5.847183 7.002666 7.256705 7.871554 3.003221 2.561792 1.781512 0.000000 3.978730 3.373122 6.766688 2.107880 2.507119 3.406620 1.106142 2.869406 4.619671 2.166230 4.066521 5.561159 6.076773 6.182955 2.410805 3.577386 3.625255 3.793983 0.000000 5.105575 4.710081 7.375038 2.160595 2.952926 2.695027 1.118974 4.010919 4.205102 2.189471 5.292783 6.682335 6.922101 7.045992 2.737994 3.716106 2.665382 2.742848 1.779508 0.000000 2.069767 3.762101 6.062436 2.787660 2.192058 3.805171 3.801124 1.099664 3.742408 4.578463 3.283902 4.439674 5.585016 6.461387 3.098366 2.469998 4.597523 4.451204 3.633733 4.683941 0.000000 2.130342 2.444197 5.830886 2.696073 2.194419 4.130047 2.965484 1.103545 4.689169 3.815294 2.579239 4.051552 5.070275 5.548175 2.580312 3.092564 4.738702 4.682153 2.327494 3.846469 1.810867 0.000000 4.531115 6.162076 7.310308 2.826213 2.903210 2.205808 4.280313 3.682172 1.105497 5.026513 5.709162 6.689227 7.330144 8.324803 3.802261 2.190877 3.099455 2.575587 4.888746 4.679617 3.333097 4.536112 0.000000 5.311978 6.705977 8.648553 2.775343 3.563018 2.181856 3.992717 4.089452 1.103900 4.171683 6.466360 7.658665 8.464678 9.313976 4.565373 3.363458 2.501787 3.106207 4.742018 4.597992 3.577251 4.613819 1.787300 0.000000 6.155932 7.503583 8.824811 3.472152 4.130578 2.187801 4.638120 5.118500 1.105958 5.032373 7.239022 8.318862 8.857539 9.730956 4.901105 3.631332 2.502838 2.507909 5.531100 4.844055 4.825159 5.780099 1.783435 1.796677 0.000000 6.380256 6.409877 9.480255 2.837926 4.275022 2.955759 2.206893 4.942293 4.001795 1.105147 6.896789 8.388884 8.967726 9.213506 4.667224 4.929002 2.173624 3.673191 3.103288 2.571181 5.123929 4.671078 4.886796 3.852438 4.510433 0.000000 5.480591 5.459218 8.964768 2.777777 3.945489 3.606865 2.182334 4.037585 4.431273 1.104000 5.963513 7.480405 8.282978 8.521767 4.442437 4.792395 3.286871 4.494608 2.513508 3.106779 4.161435 3.495674 5.073353 4.030729 5.241211 1.786245 0.000000 6.334270 5.744302 9.241221 3.476447 4.603771 4.162289 2.186487 5.025437 5.387540 1.106007 6.512988 8.022434 8.547492 8.522268 4.704593 5.522682 3.657182 4.719757 2.498307 2.512695 5.457538 4.415093 6.086710 5.271688 6.054609 1.783848 1.796408 0.000000 2.399598 3.337589 2.553228 6.062655 4.641654 7.035964 6.712619 3.898875 7.187747 7.973671 2.161817 1.099374 2.175456 3.517617 4.503767 4.618487 8.026276 7.059853 6.095566 7.139111 4.319562 4.389360 6.387150 7.473299 8.099288 8.711483 7.834472 8.549162 0.000000 3.100388 2.796737 3.196316 6.622126 5.339820 7.827752 6.917200 4.414171 8.215573 8.069768 2.135423 1.106681 2.171020 2.767983 5.044868 5.658082 8.695685 7.922785 6.069693 7.364702 5.001032 4.460708 7.576125 8.405245 9.209365 8.965051 7.891231 8.446575 1.806199 0.000000 5.312471 4.048583 2.597929 7.548251 6.333477 8.498306 7.484772 6.301999 9.310907 8.869295 4.130103 3.541107 2.163792 1.100499 5.434369 6.621809 9.287124 8.127002 6.725765 7.359011 7.255257 6.363734 8.787136 9.866989 10.108709 9.681799 9.158757 9.005778 4.329698 3.815977 0.000000 5.064993 3.740539 3.099324 7.875640 6.645903 9.020576 7.827102 6.187695 9.728348 9.082747 3.763205 2.934480 2.156519 1.107811 5.930234 7.034437 9.814329 8.858936 6.924176 7.939700 7.045331 6.109074 9.178383 10.109737 10.641770 10.002427 9.168079 9.220336 3.823668 2.671172 1.798377 0.000000 4.201303 2.430265 3.214527 6.373735 5.268848 7.526405 6.178829 5.018137 8.397421 7.447450 2.865235 2.790290 2.161704 1.105298 4.442295 5.800240 8.242879 7.356387 5.285525 6.222079 6.010417 4.855299 7.981789 8.803850 9.302464 8.354524 7.634396 7.545700 3.834030 2.933624 1.817018 1.775995 0.000000 C10H19NO3 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 0 182.11189999999993 AuxInfo=1/0/N:9,10,14,6,7,5,8,12,13,11,4,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,12.1,13.1/rA:33OO1O1NCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;s1s2;s11;s3s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1631609 0.2567180 0.2384022 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= 7503 NPrTT= 37479 LenC2= 6706 LenP2D= 21751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.55D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.628472272147 -671.744692739405 -0.116220467258 -671.823099357784 -0.078406618379 -671.290370831624 0.532728526159 -671.967054020147 -0.676683188523 -672.002500264293 -0.035446244146 -672.006769937193 -0.004269672900 -672.007092273060 -0.000322335867 -672.007108189641 -0.000015916581 -672.007110248277 -0.000002058637 -672.007189127748 -0.000078879470 -672.007189273191 -0.000000145443 -672.007189257802 0.000000015388 -672.007189293015 -0.000000035213 -672.007189299654 -0.000000006639 -672.007189299781 -0.000000000127 -672.007189299819 -0.000000000037 -672.007189299817 0.000000000002 -672.007189300 18 6.687465478956e+02 -3.390983233005e+03 1.139046429972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783586. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.77D-15 1.00D-09 XBig12= 1.57D+02 4.51D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.77D-15 1.00D-09 XBig12= 1.18D+02 3.53D+00. 99 vectors produced by pass 2 Test12= 6.77D-15 1.00D-09 XBig12= 1.78D-01 4.25D-02. 99 vectors produced by pass 3 Test12= 6.77D-15 1.00D-09 XBig12= 7.61D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 6.77D-15 1.00D-09 XBig12= 3.08D-09 6.07D-06. 3 vectors produced by pass 5 Test12= 6.77D-15 1.00D-09 XBig12= 1.26D-13 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 447 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.945 1.311 126.100 -5.020 0.468 105.294 207.334 -3.228 231.714 -10.691 4.824 176.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1543.100S 2017-10-17T08:16:10.000+02:00 -18.81535 -18.77125 -18.76749 -13.99066 -10.04308 -10.00589 -9.95421 -9.92793 -9.92617 -9.92098 -9.91966 -9.90076 -9.88440 -9.88282 -1.01702 -0.96351 -0.93974 -0.83847 -0.73054 -0.69780 -0.68780 -0.66682 -0.64077 -0.58658 -0.56092 -0.51927 -0.50987 -0.48566 -0.46320 -0.44128 -0.43675 -0.42382 -0.41985 -0.40580 -0.39816 -0.39605 -0.38456 -0.38220 -0.37614 -0.35902 -0.34545 -0.34102 -0.34015 -0.33418 -0.32405 -0.31918 -0.31511 -0.31259 -0.30534 -0.29225 -0.29117 -0.26472 -0.23970 -0.21098 -0.16414 -0.07888 -0.05178 0.04068 0.07884 0.08382 0.08676 0.09576 0.10214 0.11473 0.11647 0.11838 0.12076 0.12793 0.13117 0.14154 0.14497 0.14698 0.15523 0.16046 0.16683 0.17102 0.17733 0.18145 0.18339 0.18745 0.18994 0.19310 0.20165 0.20843 0.21478 0.22283 0.22512 0.23412 0.25159 0.26408 0.26883 0.27196 0.27544 0.29033 0.29810 0.30589 0.30899 0.32869 0.33647 0.34341 0.34970 0.36510 0.37344 0.38214 0.39459 0.40209 0.40934 0.41771 0.43313 0.43610 0.45281 0.45498 0.46370 0.47560 0.48669 0.49750 0.50213 0.54078 0.56503 0.58777 0.65774 0.68737 0.70290 0.72836 0.75552 0.76534 0.78628 0.81909 0.82669 0.83929 0.85979 0.86828 0.89207 0.90200 0.92130 0.93111 0.94440 0.96346 0.97263 0.97730 0.99867 1.03080 1.05341 1.06596 1.07266 1.08615 1.09761 1.10256 1.11551 1.11914 1.13103 1.14072 1.16259 1.19542 1.20363 1.23585 1.28234 1.32980 1.36036 1.39265 1.50521 1.62601 1.67694 1.72589 22.33413 22.46982 22.48380 22.52118 22.55421 22.59938 22.61758 22.61905 22.63953 22.64565 31.53510 41.49275 41.51545 41.53185 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.246083 -0.253463 -0.194662 -0.111238 -0.366498 -0.328216 -0.335358 -0.317292 -0.670822 -0.669029 0.280260 -0.581630 0.222808 -0.755904 0.233422 0.222299 0.207572 0.193001 0.224142 0.193292 0.244413 0.234575 0.210021 0.227114 0.209427 0.207260 0.225112 0.209816 0.278579 0.239767 0.251278 0.233082 0.282955 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 O O O N C C C C C C C C C C -0.246083 -0.253463 -0.194662 -0.111238 0.089223 0.072357 0.082076 0.161696 -0.024260 -0.026841 0.280260 -0.063284 0.222808 0.011410 0.00000 -5.40316997e-01 4.80561971e-01 3.52927774e-01 1.54944530e+02 1.31089952e+00 1.26100389e+02 -5.02047373e+00 4.67693311e-01 1.05294431e+02 -4.3558 -1.8820 -0.0007 0.0001 0.0007 10.2921 18.2479 27.1149 30.2969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1893 26.5279 30.2086 46.3889 59.0265 73.4146 86.9215 89.2243 144.8536 165.4548 176.3435 208.1714 240.1371 260.8290 276.0574 301.3873 318.4928 358.7118 390.3628 422.1250 454.7094 473.7732 498.8663 520.5055 600.1318 690.2577 745.4201 781.3437 792.5509 797.2531 801.2776 826.7624 886.6365 914.2514 939.0242 989.5063 1010.9346 1030.1511 1055.1526 1067.6358 1076.6520 1079.9600 1085.6260 1100.2309 1125.5938 1177.7826 1184.2246 1209.0626 1222.8543 1248.8110 1279.3941 1284.3290 1292.1920 1298.7843 1327.7920 1363.4347 1370.0061 1374.0241 1382.3788 1388.6239 1389.8377 1431.4560 1445.6248 1447.1421 1453.4520 1463.0513 1464.3527 1472.4054 1480.6881 1485.0082 1488.1215 1491.8966 1617.5995 1647.9699 2861.4187 2870.4885 2917.8629 2979.8401 2982.1626 2983.2525 3014.2075 3026.5983 3037.0110 3041.1399 3057.1766 3063.6623 3074.8876 3076.6140 3090.4589 3091.3930 3125.3985 3127.7550 3132.9897 4.1673 4.1432 5.0538 4.5945 3.0961 3.7294 2.5398 2.1261 1.0562 1.5827 3.6468 1.3772 2.0474 2.5147 1.9841 2.4657 3.3895 2.7496 2.6821 2.7071 2.6547 3.7294 3.0632 3.4777 4.3057 3.7916 2.8089 1.6515 1.6017 1.2196 1.7134 2.4510 1.8892 2.0254 4.6076 2.2117 1.9888 1.8682 3.0308 1.8463 2.4064 2.2432 2.0412 2.0553 1.7288 1.8467 2.0489 2.2649 2.0884 1.4445 1.2067 1.4439 1.1939 1.2078 1.3294 1.3285 1.3243 1.2682 1.3381 1.2578 1.2357 1.0880 1.0930 1.0592 1.0712 1.0515 1.0560 1.0526 1.0501 1.0712 1.0722 1.0788 8.7237 7.8259 1.0720 1.0713 1.0698 1.0378 1.0358 1.0357 1.0630 1.0883 1.0877 1.0616 1.0887 1.0947 1.0983 1.0981 1.1004 1.1004 1.0991 1.1006 1.1078 0.0008 0.0017 0.0027 0.0058 0.0064 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