Gaussian 09 GINC-KIMIK2020 CBGUSER 000282710 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:21,18,19,16,17,10,11,7,9,15,12,5,6,8,14,13,20,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s4s6;s5s6;s5;s8s10;s7;s1s6;s4;s13s14;s12;s12;s16;s17;s2s3s14;s18s19;s7;s7;s9;s10;s11;s4;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23288.inp" -scrdir="/scratch/" chk=000282710.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 000282710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 21 13 20 34 20 8 14 27 7 9 10 8 9 13 12 22 23 11 24 11 25 26 16 17 15 15 20 28 18 29 19 30 21 31 21 32 33 1.2159 1.3804 0.9972 1.2023 1.4115 1.3982 1.0214 1.5043 1.3896 1.417 1.4094 1.4108 1.4831 1.507 1.1133 1.1125 1.4185 1.0959 1.3836 1.0929 1.0875 1.4022 1.404 1.4771 1.3553 1.5006 1.0934 1.3984 1.0877 1.3963 1.089 1.3977 1.0888 1.3994 1.0891 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 8 8 14 7 7 9 8 8 9 5 5 5 12 12 22 4 4 6 5 5 6 5 5 11 8 8 10 7 7 16 1 1 6 4 4 15 13 13 14 12 12 18 12 12 19 16 16 21 17 17 21 2 2 3 18 18 19 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 34 14 27 27 9 10 10 9 13 13 12 22 23 22 23 23 6 11 11 6 24 24 11 25 25 10 26 26 16 17 17 6 15 15 15 20 20 14 28 28 18 29 29 19 30 30 21 31 31 21 32 32 3 14 14 19 33 33 112.5942 119.8865 120.4462 119.667 120.907 119.6287 119.4619 119.0296 121.1777 119.7926 112.2213 110.8969 109.0096 108.9031 111.0237 104.5212 120.0361 119.432 120.5319 120.7647 121.4468 117.7885 121.0688 118.9634 119.9663 119.1424 120.4431 120.4143 120.381 119.9337 119.6833 123.0135 122.305 114.6815 122.5952 117.1905 120.2143 121.6228 116.1713 122.2058 119.9982 120.2949 119.7065 120.0506 119.8441 120.1049 120.2599 119.7769 119.9632 120.2196 119.8441 119.9363 120.3845 110.1634 129.4521 119.7883 120.1433 120.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 14 14 27 27 8 8 27 27 9 9 9 10 10 10 7 7 10 10 7 7 9 9 9 9 13 13 8 8 13 13 8 8 9 9 5 5 22 22 23 23 4 4 6 6 5 5 25 25 7 7 17 17 7 7 16 16 1 1 6 6 4 4 20 20 4 4 15 15 12 12 29 29 12 12 30 30 16 16 31 31 17 17 32 32 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 8 8 8 8 14 14 14 14 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 12 12 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 3 14 6 11 6 11 15 20 15 20 12 22 23 12 22 23 6 24 6 24 11 25 11 25 4 11 4 11 5 24 5 24 1 15 1 15 16 17 16 17 16 17 10 26 10 26 8 26 8 26 18 29 18 29 19 30 19 30 14 28 14 28 13 28 13 28 2 3 2 3 21 31 21 31 21 32 21 32 19 33 19 33 18 33 18 33 -0.0207 179.9818 -0.0591 179.9222 -179.8968 0.0846 0.0438 -179.9696 179.8828 -0.1307 125.0177 2.9734 -111.5717 -55.5535 -177.5979 67.8571 179.13 -0.842 -0.2997 179.7283 -179.1984 1.2317 0.2387 -179.3311 179.9911 0.01 0.0731 -179.908 0.1775 -179.8496 -179.9033 0.0697 179.9336 -0.0667 0.0161 -179.9841 117.6328 -62.891 -119.1946 60.2817 -4.641 174.8352 179.9488 -0.2277 -0.07 179.7535 -0.0541 -179.8776 179.5115 -0.312 179.3294 -0.4372 -0.1482 -179.9148 -179.4015 0.8348 0.0785 -179.6852 -179.9495 0.0355 0.0508 -179.9642 -0.0415 179.9744 179.9724 -0.0117 -0.0716 179.9312 179.9153 -0.082 0.1185 -179.8268 179.8866 -0.0588 0.0214 179.969 179.7845 -0.2679 -0.0184 -179.9544 179.9269 -0.0091 -0.0517 179.8844 -179.9993 -0.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 9767 LenP2D= 31659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.24D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00658 0.00759 0.01161 0.01484 0.01505 0.01600 0.01631 0.01692 0.01727 0.01825 0.01864 0.01949 0.01982 0.02038 0.02050 0.02079 0.02088 0.02093 0.02101 0.02107 0.02109 0.02113 0.02115 0.02122 0.02166 0.02173 0.04115 0.04740 0.05988 0.06343 0.10336 0.13298 0.14392 0.15887 0.15996 0.16000 0.16000 0.16000 0.16000 0.16006 0.16012 0.16034 0.16332 0.21290 0.21589 0.21999 0.22168 0.22535 0.23198 0.23493 0.23608 0.24149 0.24571 0.24800 0.24978 0.25004 0.25191 0.25483 0.28388 0.31509 0.31825 0.32186 0.32314 0.32663 0.33794 0.34181 0.34450 0.34495 0.34914 0.34936 0.34971 0.35071 0.35091 0.35106 0.38396 0.39286 0.40633 0.41491 0.41695 0.41940 0.42676 0.43385 0.44108 0.44951 0.45265 0.45677 0.45971 0.46356 0.46922 0.48212 0.49139 0.50502 0.52073 0.75806 0.99471 RFO step: Lambda=-1.71830722D-07. 1 2 3 0.00287373 0.00000337 0.00000000 0.00000136 0.00000024 0.00000024 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 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.41856 2.66817 1.87674 2.35681 2.64229 2.62217 1.93312 2.88759 2.65675 2.70135 2.70104 2.68154 2.81969 2.88646 2.09246 2.09504 2.68918 2.07206 2.64647 2.07085 2.07240 2.67791 2.68300 2.76863 2.61892 2.81186 2.06474 2.67337 2.07377 2.66788 2.07297 2.67022 2.07106 2.67487 2.07118 2.07073 1.91766 2.11966 2.10675 2.05677 2.11525 2.10292 2.06453 2.07387 2.11083 2.09848 2.00411 1.89178 1.89951 1.91549 1.89668 1.85007 2.08310 2.10544 2.09464 2.12588 2.12003 2.03727 2.11846 2.07812 2.08658 2.08893 2.09328 2.10097 2.10843 2.10561 2.06906 2.13636 2.13976 2.00707 2.12626 2.04279 2.11413 2.11943 2.07908 2.08468 2.11002 2.08415 2.08901 2.10760 2.08304 2.09254 2.09551 2.09239 2.09528 2.09816 2.09142 2.09360 2.14041 1.92940 2.21337 2.08600 2.09895 2.09824 0.00003 3.14127 0.00330 -3.14103 -3.13992 -0.00106 -0.00362 3.13802 3.13956 -0.00199 2.37850 0.22992 -1.77469 -0.79715 -2.94573 1.33284 3.10014 -0.03991 -0.00812 3.13501 -3.09758 0.05203 0.01092 -3.12265 -3.13712 0.00719 0.00146 -3.13742 -0.00077 3.13936 -3.13936 0.00076 3.13700 -0.00555 -0.00765 3.13298 2.14375 -1.01250 -2.00359 1.12334 0.01223 3.13916 3.13984 -0.00419 -0.00450 3.13465 -0.00469 3.13935 3.12884 -0.01030 3.12412 -0.01309 -0.00312 -3.14032 -3.12295 0.02003 0.00430 -3.13590 -3.13720 0.00333 0.00535 -3.13730 -0.00101 -3.14154 3.14053 0.00001 0.00128 -3.14069 -3.14027 0.00095 0.00053 -3.13937 3.13772 -0.00217 -0.00291 3.13657 3.13728 -0.00642 0.00093 -3.13936 3.14083 0.00053 0.00025 3.14054 -3.13923 0.00107 0.00003 0.00000 0.00001 0.00013 -0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00006 0.00004 -0.00007 0.00004 -0.00006 0.00000 -0.00005 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00007 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 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 0.00027 -0.00004 0.00003 0.00000 0.00004 0.00007 0.00000 -0.00007 -0.00004 -0.00008 0.00005 -0.00005 -0.00022 -0.00003 0.00001 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00006 -0.00025 0.00005 -0.00014 -0.00001 -0.00006 -0.00005 -0.00004 -0.00003 -0.00005 -0.00003 -0.00006 -0.00002 -0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00006 0.00001 -0.00009 0.00008 0.00006 0.00014 -0.00014 0.00004 -0.00001 -0.00010 -0.00001 0.00001 0.00000 -0.00006 0.00009 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00004 -0.00021 0.00019 0.00002 -0.00013 -0.00009 0.00022 -0.00005 0.00003 0.00002 -0.00006 0.00023 -0.00017 0.00001 0.00006 -0.00007 -0.00005 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00030 0.00015 0.00015 -0.00001 0.00004 -0.00003 -0.00020 0.00020 0.00019 0.00023 0.00007 0.00010 -0.00013 -0.00015 -0.00001 -0.00003 0.00117 0.00097 0.00108 0.00082 0.00062 0.00074 -0.00048 -0.00038 -0.00014 -0.00004 0.00037 0.00031 0.00003 -0.00002 0.00005 0.00002 -0.00006 -0.00010 0.00012 0.00002 0.00023 0.00013 0.00013 -0.00012 0.00001 -0.00024 0.00040 0.00036 0.00066 0.00062 0.00055 0.00052 -0.00015 -0.00008 -0.00012 -0.00005 0.00010 0.00003 0.00015 0.00008 -0.00007 -0.00009 -0.00003 -0.00006 0.00008 0.00003 0.00004 -0.00001 -0.00006 -0.00009 0.00019 0.00016 -0.00007 -0.00004 -0.00005 -0.00002 -0.00012 0.00030 -0.00013 0.00029 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00011 0.00007 -0.00002 0.00016 -0.00013 -0.00006 0.00003 0.00003 0.00005 0.00000 0.00004 -0.00004 0.00019 0.00004 -0.00005 -0.00003 0.00003 0.00002 -0.00002 0.00003 0.00005 -0.00007 0.00015 0.00001 0.00006 -0.00007 0.00002 -0.00002 0.00004 -0.00001 0.00005 -0.00001 0.00002 0.00007 0.00001 0.00002 -0.00010 0.00004 0.00005 -0.00009 -0.00002 0.00004 -0.00004 0.00000 0.00010 -0.00010 -0.00007 -0.00003 -0.00013 0.00034 -0.00037 0.00028 -0.00006 0.00012 -0.00006 0.00004 -0.00004 0.00000 -0.00001 0.00006 -0.00004 0.00006 -0.00006 0.00000 -0.00005 0.00009 -0.00004 0.00002 0.00012 -0.00014 0.00005 0.00000 -0.00005 0.00001 0.00005 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0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00006 0.00003 0.00001 -0.00010 0.00009 -0.00024 0.00011 -0.00021 0.00001 -0.00009 -0.00001 -0.00005 0.00001 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00017 0.00004 0.00005 -0.00008 -0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00011 -0.00027 0.00038 -0.00038 0.00019 -0.00007 0.00013 -0.00006 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00004 0.00000 -0.00004 -0.00026 0.00028 -0.00002 -0.00011 0.00003 0.00008 0.00000 0.00003 -0.00003 -0.00005 0.00028 -0.00023 0.00006 0.00002 -0.00008 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00020 0.00012 0.00008 0.00000 -0.00001 0.00001 -0.00027 0.00023 0.00040 0.00064 -0.00011 0.00013 -0.00026 -0.00040 0.00023 0.00009 0.00276 0.00219 0.00205 0.00185 0.00128 0.00115 -0.00134 -0.00035 -0.00045 0.00054 0.00088 0.00078 -0.00001 -0.00010 0.00016 -0.00008 -0.00026 -0.00049 0.00049 -0.00045 0.00090 -0.00004 0.00029 -0.00001 -0.00013 -0.00043 -0.00088 -0.00067 -0.00045 -0.00024 -0.00023 -0.00002 -0.00060 -0.00007 -0.00036 0.00017 0.00041 -0.00013 0.00050 -0.00003 0.00010 0.00009 -0.00011 -0.00011 0.00004 -0.00018 0.00024 0.00002 -0.00015 -0.00014 0.00015 0.00017 -0.00003 -0.00004 0.00012 0.00011 0.00009 0.00062 -0.00005 0.00048 -0.00005 0.00002 -0.00004 0.00002 -0.00021 -0.00022 0.00001 0.00001 0.00008 0.00006 0.00001 0.00000 0.00005 0.00007 0.00006 0.00007 2.41871 2.66821 1.87675 2.35697 2.64220 2.62218 1.93315 2.88755 2.65676 2.70128 2.70113 2.68145 2.81966 2.88647 2.09242 2.09503 2.68916 2.07206 2.64641 2.07087 2.07241 2.67781 2.68309 2.76839 2.61903 2.81164 2.06475 2.67328 2.07376 2.66783 2.07298 2.67016 2.07106 2.67488 2.07117 2.07072 1.91749 2.11970 2.10680 2.05669 2.11524 2.10289 2.06455 2.07388 2.11084 2.09846 2.00410 1.89189 1.89924 1.91586 1.89630 1.85025 2.08302 2.10558 2.09458 2.12587 2.12008 2.03724 2.11845 2.07817 2.08654 2.08897 2.09328 2.10093 2.10817 2.10589 2.06904 2.13625 2.13979 2.00715 2.12627 2.04282 2.11410 2.11938 2.07936 2.08445 2.11008 2.08417 2.08893 2.10757 2.08304 2.09258 2.09550 2.09238 2.09530 2.09817 2.09140 2.09361 2.14021 1.92951 2.21346 2.08601 2.09894 2.09824 -0.00024 3.14150 0.00370 -3.14039 -3.14003 -0.00093 -0.00388 3.13762 3.13979 -0.00190 2.38126 0.23211 -1.77263 -0.79530 -2.94446 1.33399 3.09881 -0.04026 -0.00856 3.13555 -3.09671 0.05281 0.01091 -3.12275 -3.13696 0.00711 0.00120 -3.13791 -0.00028 3.13891 -3.13846 0.00072 3.13730 -0.00556 -0.00778 3.13255 2.14288 -1.01317 -2.00404 1.12310 0.01200 3.13913 3.13924 -0.00426 -0.00486 3.13482 -0.00429 3.13922 3.12934 -0.01034 3.12421 -0.01300 -0.00323 -3.14044 -3.12291 0.01985 0.00454 -3.13588 -3.13735 0.00319 0.00550 -3.13714 -0.00104 -3.14158 3.14065 0.00012 0.00137 -3.14006 -3.14032 0.00143 0.00048 -3.13935 3.13768 -0.00215 -0.00313 3.13635 3.13729 -0.00642 0.00101 -3.13930 3.14084 0.00053 0.00030 3.14061 -3.13917 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000021 0.009067 0.002874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.793149e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 21 13 20 34 20 8 14 27 7 9 10 8 9 13 12 22 23 11 24 11 25 26 16 17 15 15 20 28 18 29 19 30 21 31 21 32 33 1.2798 1.4119 0.9931 1.2472 1.3982 1.3876 1.023 1.528 1.4059 1.4295 1.4293 1.419 1.4921 1.5274 1.1073 1.1086 1.4231 1.0965 1.4005 1.0958 1.0967 1.4171 1.4198 1.4651 1.3859 1.488 1.0926 1.4147 1.0974 1.4118 1.097 1.413 1.096 1.4155 1.096 1.0958 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 8 8 14 7 7 9 8 8 9 5 5 5 12 12 22 4 4 6 5 5 6 5 5 11 8 8 10 7 7 16 1 1 6 4 4 15 13 13 14 12 12 18 12 12 19 16 16 21 17 17 21 2 2 3 18 18 19 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 34 14 27 27 9 10 10 9 13 13 12 22 23 22 23 23 6 11 11 6 24 24 11 25 25 10 26 26 16 17 17 6 15 15 15 20 20 14 28 28 18 29 29 19 30 30 21 31 31 21 32 32 3 14 14 19 33 33 109.8738 121.4478 120.7079 117.8442 121.1949 120.4885 118.2888 118.8239 120.9417 120.2342 114.8269 108.3911 108.834 109.7493 108.6719 106.0011 119.3528 120.633 120.0141 121.8039 121.4689 116.7271 121.3788 119.0673 119.5523 119.6871 119.9362 120.3765 120.804 120.6423 118.5485 122.4042 122.5994 114.9964 121.8259 117.0432 121.1308 121.4344 119.1223 119.4432 120.8953 119.4129 119.6913 120.7566 119.3496 119.8937 120.0641 119.885 120.0508 120.216 119.8294 119.9546 122.6367 110.5463 126.817 119.5191 120.2608 120.2201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 34 34 14 14 27 27 8 8 27 27 9 9 9 10 10 10 7 7 10 10 7 7 9 9 9 9 13 13 8 8 13 13 8 8 9 9 5 5 22 22 23 23 4 4 6 6 5 5 25 25 7 7 17 17 7 7 16 16 1 1 6 6 4 4 20 20 4 4 15 15 12 12 29 29 12 12 30 30 16 16 31 31 17 17 32 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 8 8 8 8 14 14 14 14 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 12 12 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 3 14 6 11 6 11 15 20 15 20 12 22 23 12 22 23 6 24 6 24 11 25 11 25 4 11 4 11 5 24 5 24 1 15 1 15 16 17 16 17 16 17 10 26 10 26 8 26 8 26 18 29 18 29 19 30 19 30 14 28 14 28 13 28 13 28 2 3 2 3 21 31 21 31 21 32 21 32 19 33 19 33 18 33 18 0.0019 179.9816 0.1891 -179.9676 -179.9042 -0.0609 -0.2072 179.7955 179.8835 -0.1138 136.2783 13.1735 -101.6822 -45.6733 -168.7781 76.3663 177.6252 -2.2867 -0.465 179.6231 -177.4785 2.981 0.6257 -178.9148 -179.7435 0.4122 0.0835 -179.7608 -0.044 179.8719 -179.8722 0.0437 179.7371 -0.3179 -0.4384 179.5066 122.8279 -58.0121 -114.7975 64.3625 0.7005 179.8605 179.8997 -0.2399 -0.2581 179.6023 -0.2688 179.8714 179.2695 -0.5903 178.9986 -0.75 -0.1786 -179.9272 -178.932 1.1475 0.2466 -179.6739 -179.7485 0.1906 0.3066 -179.7543 -0.058 -179.9969 179.9392 0.0003 0.0732 -179.9482 -179.9241 0.0544 0.0305 -179.8725 179.7784 -0.1246 -0.167 179.712 179.7531 -0.3679 0.0536 -179.8721 179.9564 0.0307 0.0141 179.9398 -179.8647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:21,18,19,16,17,10,11,7,9,15,12,5,6,8,14,13,20,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s4s6;s5s6;s5;s8s10;s7;s1s6;s4;s13s14;s12;s12;s16;s17;s2s3s14;s18s19;s7;s7;s9;s10;s11;s4;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.935610 0.000000 5.218026 2.242746 0.000000 4.099911 2.615893 3.626080 0.000000 4.242149 6.829297 7.503584 4.217312 0.000000 2.375553 4.928579 5.183605 2.443398 2.434560 0.000000 5.216632 8.332272 8.966886 5.721331 1.504269 3.818567 0.000000 3.635857 4.025349 4.859722 1.411511 2.805809 1.409369 4.309883 0.000000 2.853953 6.288730 6.583589 3.724595 1.389602 1.410832 2.518174 2.430337 0.000000 5.052427 6.192449 7.267614 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0 266.18679999999983 AuxInfo=1/0/N:21,18,19,16,17,10,11,7,9,15,12,5,6,8,14,13,20,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s4s6;s5s6;s5;s8s10;s7;s1s6;s4;s13s14;s12;s12;s16;s17;s2s3s14;s18s19;s7;s7;s9;s10;s11;s4;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038001 0.000000 5.258268 2.334171 0.000000 4.162402 2.615816 3.634200 0.000000 4.301805 6.855090 7.540637 4.247796 0.000000 2.431292 4.942546 5.184505 2.440772 2.468374 0.000000 5.274669 8.380918 9.022824 5.775054 1.528048 3.871288 0.000000 3.715472 4.008558 4.861482 1.398240 2.849618 1.429328 4.376980 0.000000 2.896162 6.303737 6.592856 3.727558 1.405890 1.419009 2.556727 2.451992 0.000000 5.119597 6.191562 7.296465 3.722766 1.429495 2.831698 2.568054 2.441390 2.434103 0.000000 4.900282 4.815563 6.082466 2.451098 2.467695 2.470413 3.862293 1.423054 2.825325 1.400452 0.000000 6.507621 9.122421 9.974614 6.583616 2.574497 4.956782 1.527449 5.219964 3.764800 3.071128 4.428330 0.000000 1.279848 4.866106 4.421247 2.882567 3.826945 1.492117 5.078724 2.542153 2.524342 4.323776 3.842999 6.238877 0.000000 3.659255 2.383759 2.448191 1.387591 5.103473 2.823496 6.599945 2.430012 4.242033 4.871382 3.729155 7.541146 2.486967 0.000000 2.409356 3.685394 2.957811 2.423683 4.962091 2.494082 6.342624 2.847956 3.808783 5.124554 4.270826 7.424316 1.465098 1.385875 0.000000 7.786395 10.085301 11.103555 7.602998 3.689782 6.146658 2.560891 6.263538 4.983940 3.907619 5.280661 1.417088 7.484400 8.657701 8.634617 0.000000 6.639671 9.136819 9.962233 6.688639 3.160407 5.171291 2.561152 5.411222 4.124637 3.550838 4.705702 1.419782 6.369018 7.600694 7.491776 2.438639 0.000000 8.963457 10.965936 12.104166 8.572129 4.885066 7.278311 3.865160 7.286782 6.179082 4.922000 6.213680 2.463375 8.630595 9.679823 9.732031 1.414684 2.822203 0.000000 7.982475 10.097294 11.062490 7.769120 4.494877 6.471347 3.861994 6.564987 5.504990 4.641109 5.730285 2.461503 7.678708 8.743226 8.729473 2.819168 1.411780 2.443596 0.000000 4.912370 1.411935 1.247168 2.452946 6.538151 4.309997 8.049318 3.761019 5.727646 6.164602 4.900870 8.938893 3.858921 1.487970 2.503384 10.019423 8.952981 10.993441 10.027304 0.000000 9.053562 10.975076 12.089148 8.650298 5.216298 7.422143 4.377545 7.422541 6.401049 5.235453 6.414036 2.850205 8.719823 9.722193 9.778385 2.449655 2.451139 1.413020 1.415480 11.000849 0.000000 4.924795 8.835673 9.210450 6.223683 2.151431 4.038738 1.107284 4.852189 2.622713 3.454641 4.615432 2.168453 4.997975 6.857564 6.380135 3.245664 2.892832 4.464981 4.211314 8.339859 4.856227 0.000000 5.773161 8.762052 9.448311 6.195070 2.158195 4.388734 1.108645 4.826737 3.145153 2.971126 4.246561 2.155568 5.580700 7.041985 6.814662 2.613444 3.457236 4.026303 4.616929 8.467704 4.848191 1.769733 0.000000 2.529646 7.074304 7.052146 4.586186 2.188214 2.148347 2.794952 3.427308 1.096485 3.444789 3.921162 4.084487 2.681438 4.853096 4.126194 5.328155 4.428936 6.544627 5.831139 6.330587 6.760221 2.406668 3.361152 0.000000 6.193234 6.933612 8.233339 4.609526 2.183223 3.927465 2.761228 3.434212 3.424679 1.095844 2.162406 2.796908 5.419511 5.844629 6.191474 3.289068 3.368924 4.163553 4.225364 7.061601 4.571096 3.808217 3.015789 4.353408 0.000000 5.864534 4.592724 6.230572 2.694668 3.461261 3.463833 4.738944 2.187546 3.921983 2.171914 1.096664 5.098602 4.726803 4.079349 4.900069 5.774011 5.329471 6.560243 6.170546 4.993584 6.742228 5.584616 5.048273 5.017788 2.495533 0.000000 5.184485 2.160564 3.823649 1.022962 4.856224 3.374633 6.363071 2.112433 4.559048 4.058765 2.668118 7.032962 3.904769 2.073120 3.327943 7.944050 7.123294 8.824975 8.091053 2.576499 8.895309 6.931955 6.741062 5.492048 4.773115 2.475701 0.000000 2.689231 4.080628 2.670382 3.403865 5.953613 3.496358 7.273669 3.940051 4.718147 6.200052 5.362646 8.391282 2.213243 2.145489 1.092614 9.629310 8.427244 10.737801 9.669768 2.711444 10.760036 7.207805 7.740758 4.860151 7.273544 5.967153 4.212870 0.000000 7.986976 10.296786 11.316268 7.822421 3.922336 6.367638 2.761314 6.487754 5.201715 4.143471 5.505655 2.177113 7.696767 8.874993 8.848788 1.097390 3.434297 2.177969 3.916549 10.233831 3.441542 3.471228 2.347152 5.526944 3.522915 5.987715 8.159188 9.839394 0.000000 5.857286 8.570567 9.227852 6.151954 2.983013 4.565812 2.759366 4.930785 3.618342 3.519123 4.475187 2.178497 5.628859 6.934741 6.739842 3.433027 1.096966 3.919162 2.177189 8.283283 3.443909 2.862178 3.822701 3.861126 3.648442 5.195191 6.668210 7.622731 4.341049 0.000000 9.932920 11.780661 13.004086 9.428595 5.788972 8.210462 4.738646 8.161026 7.117198 5.744819 7.019113 3.452541 9.586679 10.578243 10.674229 2.178877 3.918149 1.095960 3.438861 11.870451 2.179162 5.356018 4.702686 7.489773 4.891881 7.279247 9.626933 11.693322 2.504328 5.015110 0.000000 8.314545 10.309874 11.235684 8.099366 5.198517 6.907229 4.735698 6.989565 6.055771 5.314992 6.247307 3.451288 8.020561 9.014119 9.003493 3.915175 2.175714 3.437874 1.096019 10.239010 2.180390 4.978620 5.586864 6.357429 4.987299 6.647918 8.404656 9.900224 5.012557 2.503688 4.346538 0.000000 10.075586 11.794650 12.977784 9.553565 6.280943 8.435026 5.473306 8.374660 7.456645 6.217415 7.331800 3.945988 9.727710 10.645781 10.747807 3.444193 3.444447 2.181267 2.183048 11.881325 1.095785 5.929600 5.922955 7.821521 5.500670 7.568571 9.740366 11.728025 4.347905 4.349135 2.514049 2.514272 0.000000 6.854949 0.993126 2.424949 3.608223 7.848059 5.909879 9.373673 5.001667 7.283246 7.165248 5.780713 10.103028 5.734017 3.252271 4.457854 11.054015 10.094437 11.912248 11.024482 1.983239 11.902066 9.825267 9.746461 8.029672 7.877859 5.488953 3.113794 4.674776 11.263206 9.518838 12.715686 11.203920 12.697584 0.000000 0.8214019 0.1222972 0.1134802 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 11628 NPrTT= 60511 LenC2= 9686 LenP2D= 31330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.52D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.450176574898 -934.474046722561 -0.023870147662 -934.306209631166 0.167837091395 -934.537366767888 -0.231157136722 -934.787935218471 -0.250568450583 -934.835904738969 -0.047969520498 -934.856573408124 -0.020668669155 -934.859537599060 -0.002964190936 -934.859969753157 -0.000432154097 -934.860073942391 -0.000104189234 -934.860089753090 -0.000015810699 -934.859900327694 0.000189425396 -934.859898635284 0.000001692410 -934.859901379089 -0.000002743805 -934.859901988732 -0.000000609643 -934.859902244069 -0.000000255337 -934.859902249430 -0.000000005361 -934.859902249982 -0.000000000552 -934.859902250089 -0.000000000107 -934.859902250068 0.000000000020 -934.859902250 20 9.312778377808e+02 -5.143943432454e+03 1.795888458218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59177209e-01 -2.25550123e+00 1.18618043e+00 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 8 8 8 7 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 0.016728040 0.072721465 -0.045398870 0.006269520 -0.028172273 0.014282580 -0.054867203 0.048239466 -0.012882281 0.003663010 0.010781482 -0.006883958 0.003956838 0.002693741 -0.004867675 -0.000996552 0.004746398 -0.001950994 0.004800880 0.003888689 -0.015165067 -0.013957511 -0.012719648 0.010702795 -0.003466266 0.004956929 -0.002123999 0.007820317 -0.004099425 0.000260777 -0.006518579 -0.000260261 0.001705313 -0.001235990 -0.002354465 -0.009382785 -0.021767991 -0.062810588 0.041151817 -0.009109257 -0.023654615 0.015732033 0.009517773 0.021284089 -0.014611612 0.000985020 -0.002500995 -0.001504299 -0.003404073 0.003610844 0.000715148 0.008199885 -0.008153796 0.000626006 -0.000954116 0.007651753 0.007597235 0.049257727 -0.028489982 0.003189529 0.007114471 -0.000626576 0.007347414 -0.004143638 -0.002315208 0.002448652 0.002001242 0.000031187 0.003809328 -0.000784309 -0.000041164 -0.000029685 0.001349881 -0.001351644 0.000753713 -0.002177189 -0.004728912 0.003155259 -0.002439262 0.000955583 0.000071213 -0.002528813 -0.002714811 0.002207428 -0.000605630 -0.003461091 -0.005143377 -0.003772249 0.003345498 -0.000426321 0.003696532 -0.003438856 0.000287939 0.000067913 0.003248230 0.003514614 0.003774354 -0.000220870 0.003974352 0.003525226 0.003959826 -0.003162222 0.072721465 0.016304060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.874869360044 -934.874913491509 -0.000044131464 -934.874911133477 0.000002358032 -934.874913949404 -0.000002815927 -934.874913921035 0.000000028369 -934.874914028662 -0.000000107627 -934.874914029990 -0.000000001329 -934.874914030029 -0.000000000038 -934.874914030026 0.000000000003 -934.874914030015 0.000000000011 -934.874914030 10 9.303234234811e+02 -5.104063824706e+03 1.776455631304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.840342 -18.793551 -18.728673 -14.073499 -10.068176 -9.990876 -9.977493 -9.977058 -9.928991 -9.928905 -9.927880 -9.924363 -9.923729 -9.921063 -9.914445 -9.913442 -9.910958 -9.910335 -9.909745 -9.909354 -9.907413 -1.043774 -0.965853 -0.926870 -0.915768 -0.799351 -0.781382 -0.747437 -0.728912 -0.702593 -0.687533 -0.677563 -0.654085 -0.620243 -0.590263 -0.573863 -0.566417 -0.549485 -0.531306 -0.520407 -0.506585 -0.478280 -0.460425 -0.441634 -0.437409 -0.434563 -0.422217 -0.419715 -0.414873 -0.406165 -0.396286 -0.393192 -0.380661 -0.377086 -0.371674 -0.369015 -0.357991 -0.345279 -0.335270 -0.333512 -0.322287 -0.319745 -0.312361 -0.305627 -0.302752 -0.299550 -0.263387 -0.252336 -0.240302 -0.230163 -0.223523 -0.200463 -0.189712 -0.120365 -0.072975 -0.047313 -0.043709 -0.037037 -0.011634 0.008226 0.038738 0.055928 0.083483 0.088506 0.092337 0.104364 0.112108 0.116726 0.124861 0.128415 0.132010 0.135833 0.137885 0.144110 0.148191 0.154632 0.162907 0.164676 0.168424 0.178381 0.195932 0.198615 0.212503 0.219155 0.226191 0.230513 0.238836 0.243499 0.254982 0.257884 0.264311 0.266856 0.272360 0.279644 0.283113 0.288186 0.293562 0.303169 0.311383 0.314007 0.325503 0.331046 0.337592 0.339151 0.344270 0.348468 0.353158 0.356768 0.359982 0.363845 0.372309 0.374158 0.378558 0.392831 0.396853 0.398015 0.402878 0.411111 0.414127 0.420339 0.426713 0.433261 0.447068 0.451092 0.452551 0.459783 0.471292 0.475524 0.489837 0.499703 0.506038 0.522522 0.535561 0.542648 0.556267 0.570927 0.580182 0.585772 0.606405 0.615291 0.619080 0.624515 0.635305 0.641792 0.651471 0.658781 0.666527 0.680483 0.706361 0.732999 0.738849 0.752288 0.772485 0.775115 0.788920 0.796404 0.805652 0.814418 0.839663 0.841159 0.867705 0.876631 0.900403 0.910846 0.913297 0.930604 0.950152 0.957315 0.968421 0.983912 0.992949 1.019773 1.029006 1.039909 1.052063 1.083517 1.092255 1.109970 1.126312 1.141555 1.162842 1.173055 1.212925 1.232069 1.245990 1.333381 1.346637 1.365035 1.401391 1.440792 1.453885 1.484316 1.585635 1.692154 1.699786 22.245452 22.341010 22.420015 22.490970 22.534495 22.548135 22.552443 22.573164 22.593455 22.636454 22.666529 22.670992 22.692604 22.719130 22.726711 22.771753 22.785375 31.481402 41.435783 41.509473 41.575835 29.116302 29.116890 29.117747 22.044311 15.956548 15.954659 15.954295 15.955781 15.954189 15.955245 15.952099 15.954395 15.952778 15.955784 15.952934 15.955624 15.955936 15.955788 15.956316 15.955071 15.954727 2.502531 2.843422 2.173617 2.323930 1.526256 1.495303 1.715395 1.603503 1.628343 1.627979 1.604854 1.693564 1.707135 1.561766 1.670164 1.750251 1.441877 1.452314 1.568005 1.408501 1.530530 1.159368 1.776566 2.068106 1.400867 1.459754 1.363333 1.363626 1.341470 1.337634 1.322770 1.620651 1.196909 1.973026 1.274855 1.383511 1.897135 1.470936 1.469861 1.304340 1.362538 1.410842 2.144860 1.595527 1.429608 2.485108 1.339485 1.320776 1.132719 1.222627 1.700899 2.375344 1.995324 1.576456 1.549763 1.386604 1.501670 2.051036 1.605582 1.830477 1.382964 1.506590 1.384564 1.165461 1.407614 2.350959 1.885665 1.355484 1.385352 1.642468 1.408314 1.335289 1.515043 1.272876 1.351495 1.345828 1.381702 1.595378 1.358597 1.459943 1.318033 1.253969 1.532533 1.720329 1.385531 1.227367 1.254220 1.438759 1.201205 1.333078 1.294313 1.418015 1.992899 1.479794 1.372456 1.360587 1.927932 1.607468 1.703288 1.990204 1.781298 1.670303 1.658432 1.711594 1.865920 1.818367 1.879019 1.815378 1.664438 2.076963 1.616100 1.637095 2.147018 1.864473 1.862055 1.778867 1.812680 2.140321 2.208815 1.848937 2.031467 2.286528 2.214062 2.121480 2.064053 1.856192 1.828310 1.890410 1.875534 2.257294 2.068466 2.285023 2.862322 1.944735 2.773884 2.220544 2.157155 2.823885 3.195967 2.097922 3.048781 2.483086 2.252633 2.155169 2.448027 2.544424 2.280783 2.652464 2.283034 2.449755 2.790077 2.647276 2.571342 2.362650 2.578572 2.463272 2.671240 2.507110 2.458873 2.782327 2.700067 2.808707 2.893117 2.828609 2.837705 2.850132 2.943504 2.857280 2.877712 2.999608 2.972333 2.773210 2.897854 2.989646 2.851685 2.908471 2.762190 2.803251 2.737927 2.700089 2.810251 2.713004 2.861617 2.685012 2.818570 2.847550 2.883804 2.880720 3.743860 2.950200 2.911648 4.880793 5.153670 5.195463 57.411768 57.407447 57.409835 57.410084 57.410829 57.398194 57.404851 57.409678 57.402220 57.398909 57.398097 57.399729 57.389526 57.386732 57.397681 57.380876 57.386824 80.071846 105.852702 105.842052 105.843461 9.303234234811D+02 PT2855.200S 2018-03-26T13:41:39.000+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 O O O N 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 -0.216434 -0.468868 -0.175237 -0.461531 0.569840 0.137246 -0.754477 0.298540 -0.634791 -0.353679 -0.417024 0.519138 0.130594 0.229913 -0.423944 -0.458713 -0.385251 -0.225171 -0.227613 0.114233 -0.250916 0.237273 0.225936 0.285423 0.251924 0.240819 0.349833 0.285766 0.240487 0.246333 0.229091 0.230138 0.232777 0.398344 0.00000 -9.99088 -9.97749 -9.97706 -9.92899 -9.92891 -9.92788 -9.92436 -9.92373 -9.92106 -9.91445 -9.91344 -9.91096 -9.91033 -9.90975 -9.90935 -9.90741 -1.04377 -0.96585 -0.92687 -0.91577 -0.79935 -0.78138 -0.74744 -0.72891 -0.70259 -0.68753 -0.67756 -0.65408 -0.62024 -0.59026 -0.57386 -0.56642 -0.54948 -0.53131 -0.52041 -0.50659 -0.47828 -0.46043 -0.44163 -0.43741 -0.43456 -0.42222 -0.41971 -0.41487 -0.40616 -0.39629 -0.39319 -0.38066 -0.37709 -0.37167 -0.36901 -0.35799 -0.34528 -0.33527 -0.33351 -0.32229 -0.31974 -0.31236 -0.30563 -0.30275 -0.29955 -0.26339 -0.25234 -0.24030 -0.23016 -0.22352 -0.20046 -0.18971 -0.12036 -0.07298 -0.04731 -0.04371 -0.03704 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1.17442 0.81414 0.75589 0.52464 0.86559 0.84561 0.89156 0.03831 0.15266 0.16296 1.17461 0.81388 0.80397 0.23456 0.91897 0.76854 0.76001 0.13809 0.12018 0.15221 1.17442 0.81417 0.75484 0.53731 0.87911 0.83749 0.88567 0.14234 0.10199 0.11915 0.50989 0.25120 0.50987 0.26143 0.50863 0.20485 0.51377 0.23327 0.51429 0.24953 0.48310 0.16148 0.50455 0.20852 0.51647 0.25047 0.51514 0.24399 0.51612 0.25759 0.51598 0.25735 0.51579 0.25499 0.46765 0.13167 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 O O O N 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 -0.260432 -0.471100 -0.200302 -0.444136 0.529723 0.149832 -0.716552 0.284036 -0.616462 -0.353557 -0.403609 0.495009 0.136817 0.229276 -0.398078 -0.445976 -0.376582 -0.223010 -0.225791 0.114975 -0.246499 0.238910 0.228700 0.286526 0.252964 0.236182 0.355417 0.286932 0.233059 0.240864 0.226296 0.226665 0.229224 0.400681 0.00000 5.69746648e-01 -2.25174070e+00 1.50185894e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4482 -5.7234 3.8173 7.0304 -114.6860 -123.4272 -120.4268 15.2323 -13.0564 4.5375 4.8273 -3.9138 -0.9134 15.2323 -13.0564 4.5375 43.8605 -25.8027 51.4817 6.2499 -116.7163 91.4229 11.8750 -14.9309 39.3612 15.8259 -10108.7233 -967.8832 -943.2894 491.4165 -368.9113 265.5836 235.4730 -242.2132 236.7086 -1740.3913 -1650.8461 -336.9203 4.1872 -154.9509 153.2170 0 -934.874914 4.147E-9 3.951E-5 3.5889629,-2.9098421,-0.6791208,11.3248288,-9.7071048,3.3735561 C01 [X(C17H13N1O3)] 0.5697466 -2.2517407 1.5018589 @ 0.000016374 0.000017510 -0.000014543 -0.000019177 -0.000013677 -0.000007492 -0.000129282 0.000025399 -0.000015916 0.000061796 0.000030637 -0.000020272 0.000001893 -0.000020376 0.000039228 0.000045770 0.000024611 -0.000029908 0.000000035 0.000047495 -0.000075892 -0.000045899 -0.000057023 0.000038368 -0.000026335 0.000019262 0.000041467 -0.000024685 0.000017754 -0.000027848 0.000052429 0.000033517 -0.000023458 0.000023417 -0.000043000 -0.000010600 -0.000076267 -0.000039084 0.000069958 -0.000073981 -0.000052553 0.000032093 0.000086835 0.000072010 -0.000072933 -0.000037416 0.000026477 0.000019470 0.000037803 0.000002574 0.000076849 -0.000027144 0.000007385 -0.000013104 -0.000015832 -0.000006046 -0.000023077 0.000213634 0.000008905 0.000021571 0.000002025 -0.000025765 -0.000030472 -0.000021341 -0.000005256 0.000011594 0.000005089 -0.000016970 0.000023820 -0.000006241 0.000002946 -0.000005653 0.000002219 -0.000012667 0.000000859 0.000001524 -0.000007202 -0.000008028 -0.000012864 -0.000010291 0.000004226 -0.000022920 -0.000010680 0.000026720 0.000008174 0.000004118 0.000001096 -0.000000996 -0.000000929 -0.000000389 -0.000005165 -0.000000429 -0.000011268 0.000003226 -0.000009349 -0.000005347 -0.000003588 -0.000011297 -0.000009629 -0.000013108 0.000001995 -0.000001491 266.18679999999983 AuxInfo=1/0/N:21,18,19,16,17,10,11,7,9,15,12,5,6,8,14,13,20,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s4s6;s5s6;s5;s8s10;s7;s1s6;s4;s13s14;s12;s12;s16;s17;s2s3s14;s18s19;s7;s7;s9;s10;s11;s4;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000282710 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,18,19,16,17,10,11,7,9,15,12,5,6,8,14,13,20,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s4s6;s5s6;s5;s8s10;s7;s1s6;s4;s13s14;s12;s12;s16;s17;s2s3s14;s18s19;s7;s7;s9;s10;s11;s4;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7485.inp" -scrdir="/scratch/" chk=000282710-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 000282710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000207 0.000051 0.084331 0.029630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.4098272266 236 556 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,18,19,16,17,10,11,7,9,15,12,5,6,8,14,13,20,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s4s6;s5s6;s5;s8s10;s7;s1s6;s4;s13s14;s12;s12;s16;s17;s2s3s14;s18s19;s7;s7;s9;s10;s11;s4;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038001 0.000000 5.258268 2.334171 0.000000 4.162402 2.615817 3.634200 0.000000 4.301805 6.855090 7.540637 4.247796 0.000000 2.431292 4.942547 5.184506 2.440773 2.468373 0.000000 5.274670 8.380919 9.022824 5.775054 1.528048 3.871288 0.000000 3.715472 4.008558 4.861482 1.398240 2.849618 1.429329 4.376980 0.000000 2.896162 6.303737 6.592856 3.727557 1.405890 1.419009 2.556727 2.451992 0.000000 5.119597 6.191562 7.296465 3.722765 1.429495 2.831698 2.568054 2.441390 2.434102 0.000000 4.900282 4.815563 6.082466 2.451098 2.467695 2.470413 3.862294 1.423054 2.825325 1.400452 0.000000 6.507621 9.122422 9.974614 6.583616 2.574498 4.956783 1.527449 5.219964 3.764800 3.071129 4.428331 0.000000 1.279848 4.866106 4.421247 2.882567 3.826945 1.492117 5.078724 2.542153 2.524342 4.323776 3.842999 6.238878 0.000000 3.659255 2.383759 2.448191 1.387592 5.103473 2.823497 6.599945 2.430012 4.242033 4.871382 3.729155 7.541146 2.486967 0.000000 2.409355 3.685394 2.957812 2.423684 4.962090 2.494082 6.342624 2.847956 3.808783 5.124554 4.270827 7.424316 1.465098 1.385876 0.000000 7.786395 10.085301 11.103555 7.602997 3.689782 6.146658 2.560890 6.263537 4.983939 3.907619 5.280661 1.417087 7.484400 8.657701 8.634617 0.000000 6.639671 9.136819 9.962232 6.688639 3.160407 5.171291 2.561152 5.411221 4.124636 3.550838 4.705702 1.419782 6.369018 7.600694 7.491775 2.438639 0.000000 8.963458 10.965936 12.104166 8.572129 4.885067 7.278311 3.865160 7.286782 6.179082 4.922001 6.213680 2.463375 8.630596 9.679823 9.732031 1.414684 2.822204 0.000000 7.982474 10.097295 11.062490 7.769120 4.494877 6.471347 3.861994 6.564987 5.504989 4.641110 5.730285 2.461503 7.678708 8.743226 8.729473 2.819168 1.411780 2.443596 0.000000 4.912371 1.411934 1.247168 2.452946 6.538151 4.309998 8.049318 3.761019 5.727646 6.164602 4.900870 8.938894 3.858921 1.487970 2.503386 10.019422 8.952981 10.993441 10.027304 0.000000 9.053562 10.975076 12.089148 8.650298 5.216299 7.422143 4.377545 7.422541 6.401049 5.235454 6.414036 2.850206 8.719824 9.722193 9.778385 2.449655 2.451140 1.413020 1.415480 11.000849 0.000000 4.924795 8.835674 9.210450 6.223683 2.151432 4.038738 1.107284 4.852189 2.622714 3.454642 4.615433 2.168453 4.997976 6.857565 6.380135 3.245663 2.892832 4.464981 4.211313 8.339860 4.856227 0.000000 5.773161 8.762052 9.448311 6.195069 2.158195 4.388733 1.108645 4.826737 3.145152 2.971125 4.246561 2.155568 5.580700 7.041985 6.814661 2.613444 3.457235 4.026303 4.616929 8.467704 4.848191 1.769733 0.000000 2.529646 7.074304 7.052145 4.586185 2.188214 2.148346 2.794953 3.427307 1.096485 3.444789 3.921161 4.084487 2.681437 4.853096 4.126194 5.328155 4.428936 6.544627 5.831138 6.330587 6.760221 2.406668 3.361152 0.000000 6.193234 6.933612 8.233339 4.609525 2.183223 3.927465 2.761228 3.434212 3.424678 1.095845 2.162406 2.796909 5.419511 5.844629 6.191474 3.289068 3.368924 4.163554 4.225364 7.061601 4.571097 3.808217 3.015789 4.353408 0.000000 5.864534 4.592724 6.230572 2.694667 3.461261 3.463833 4.738944 2.187545 3.921983 2.171914 1.096664 5.098603 4.726802 4.079348 4.900069 5.774011 5.329471 6.560244 6.170547 4.993583 6.742229 5.584616 5.048272 5.017788 2.495533 0.000000 5.184486 2.160564 3.823649 1.022962 4.856224 3.374633 6.363071 2.112434 4.559048 4.058765 2.668118 7.032962 3.904769 2.073121 3.327944 7.944050 7.123294 8.824975 8.091053 2.576499 8.895309 6.931956 6.741062 5.492048 4.773114 2.475701 0.000000 2.689231 4.080627 2.670382 3.403865 5.953613 3.496359 7.273670 3.940051 4.718147 6.200052 5.362646 8.391282 2.213243 2.145489 1.092614 9.629310 8.427243 10.737801 9.669768 2.711444 10.760036 7.207806 7.740758 4.860151 7.273544 5.967152 4.212870 0.000000 7.986976 10.296787 11.316268 7.822421 3.922337 6.367638 2.761314 6.487755 5.201715 4.143471 5.505656 2.177113 7.696767 8.874994 8.848788 1.097391 3.434297 2.177969 3.916549 10.233831 3.441542 3.471227 2.347153 5.526945 3.522916 5.987716 8.159188 9.839395 0.000000 5.857286 8.570567 9.227853 6.151955 2.983014 4.565812 2.759366 4.930785 3.618342 3.519124 4.475188 2.178497 5.628859 6.934741 6.739843 3.433027 1.096965 3.919162 2.177189 8.283283 3.443909 2.862179 3.822701 3.861126 3.648442 5.195192 6.668211 7.622731 4.341049 0.000000 9.932920 11.780661 13.004086 9.428594 5.788972 8.210462 4.738646 8.161026 7.117198 5.744819 7.019113 3.452541 9.586679 10.578243 10.674229 2.178877 3.918150 1.095960 3.438862 11.870451 2.179163 5.356017 4.702686 7.489773 4.891881 7.279248 9.626933 11.693323 2.504327 5.015110 0.000000 8.314544 10.309874 11.235684 8.099366 5.198517 6.907229 4.735697 6.989565 6.055771 5.314992 6.247307 3.451287 8.020562 9.014119 9.003493 3.915174 2.175714 3.437874 1.096019 10.239010 2.180390 4.978620 5.586864 6.357428 4.987299 6.647918 8.404656 9.900224 5.012557 2.503688 4.346538 0.000000 10.075586 11.794651 12.977784 9.553564 6.280943 8.435026 5.473306 8.374660 7.456644 6.217415 7.331801 3.945988 9.727710 10.645781 10.747807 3.444193 3.444447 2.181267 2.183049 11.881325 1.095785 5.929600 5.922955 7.821521 5.500670 7.568572 9.740366 11.728026 4.347906 4.349135 2.514050 2.514272 0.000000 6.854949 0.993126 2.424950 3.608224 7.848059 5.909880 9.373674 5.001668 7.283246 7.165248 5.780713 10.103028 5.734018 3.252271 4.457855 11.054014 10.094437 11.912248 11.024482 1.983239 11.902066 9.825268 9.746460 8.029672 7.877859 5.488952 3.113794 4.674776 11.263207 9.518838 12.715686 11.203920 12.697584 0.000000 C17H13NO3 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 0 266.18679999999983 AuxInfo=1/0/N:21,18,19,16,17,10,11,7,9,15,12,5,6,8,14,13,20,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s4s6;s5s6;s5;s8s10;s7;s1s6;s4;s13s14;s12;s12;s16;s17;s2s3s14;s18s19;s7;s7;s9;s10;s11;s4;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8214018 0.1222972 0.1134802 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= 11628 NPrTT= 60511 LenC2= 9686 LenP2D= 31330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.52D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.467037162800 -934.476568604318 -0.009531441518 -934.316349012569 0.160219591749 -932.787353444454 1.528995568115 -932.787428366021 -0.000074921567 -931.301081139803 1.486347226218 -932.460345977314 -1.159264837510 -915.973307667705 16.487038309609 -932.408521833356 -16.435214165652 -934.663952971005 -2.255431137649 -934.338263349828 0.325689621178 -934.736177778008 -0.397914428180 -934.860827764803 -0.124649986795 -934.871640767065 -0.010813002262 -934.874647975010 -0.003007207945 -934.874816904792 -0.000168929782 -934.874843841844 -0.000026937052 -934.874847564168 -0.000003722324 -934.874848626552 -0.000001062384 -934.874848913260 -0.000000286708 -934.874849044409 -0.000000131149 -934.874849100882 -0.000000056473 -934.874849105918 -0.000000005035 -934.874849106963 -0.000000001045 -934.874849106993 -0.000000000030 -934.874849107035 -0.000000000043 -934.874849107 26 9.303238562668e+02 -5.104064592167e+03 1.776456059566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728711. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 7.57D+02 1.78D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 3.46D+02 3.42D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.97D+00 1.24D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.68D-03 5.28D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 87 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.75D-07 5.10D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 17 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.17D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 5.36D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.169 -17.325 189.427 -19.647 6.564 128.672 522.282 -56.233 504.065 -59.114 42.164 250.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3597.600S 2018-03-26T13:57:24.000+02:00 -18.84034 -18.79355 -18.72867 -14.07350 -10.06817 -9.99087 -9.97749 -9.97706 -9.92898 -9.92890 -9.92787 -9.92436 -9.92373 -9.92106 -9.91443 -9.91344 -9.91095 -9.91032 -9.90974 -9.90934 -9.90740 -1.04377 -0.96585 -0.92687 -0.91577 -0.79934 -0.78137 -0.74744 -0.72891 -0.70259 -0.68753 -0.67756 -0.65408 -0.62024 -0.59026 -0.57386 -0.56642 -0.54948 -0.53130 -0.52040 -0.50658 -0.47827 -0.46041 -0.44163 -0.43741 -0.43456 -0.42221 -0.41971 -0.41487 -0.40616 -0.39629 -0.39319 -0.38066 -0.37709 -0.37167 -0.36902 -0.35799 -0.34528 -0.33526 -0.33351 -0.32228 -0.31974 -0.31236 -0.30563 -0.30275 -0.29955 -0.26338 -0.25234 -0.24030 -0.23015 -0.22353 -0.20046 -0.18971 -0.12037 -0.07297 -0.04731 -0.04370 -0.03703 -0.01163 0.00823 0.03874 0.05594 0.08350 0.08852 0.09236 0.10437 0.11212 0.11673 0.12486 0.12843 0.13202 0.13583 0.13789 0.14412 0.14820 0.15463 0.16292 0.16470 0.16843 0.17839 0.19594 0.19863 0.21253 0.21917 0.22621 0.23051 0.23886 0.24350 0.25500 0.25793 0.26433 0.26689 0.27237 0.27967 0.28314 0.28819 0.29357 0.30318 0.31139 0.31402 0.32553 0.33106 0.33763 0.33918 0.34429 0.34846 0.35318 0.35675 0.36000 0.36386 0.37233 0.37419 0.37860 0.39285 0.39691 0.39806 0.40289 0.41113 0.41416 0.42033 0.42676 0.43323 0.44707 0.45110 0.45257 0.45978 0.47130 0.47553 0.48983 0.49972 0.50606 0.52252 0.53555 0.54265 0.55627 0.57094 0.58020 0.58573 0.60641 0.61528 0.61903 0.62450 0.63526 0.64181 0.65148 0.65879 0.66657 0.68049 0.70633 0.73297 0.73881 0.75227 0.77248 0.77513 0.78893 0.79641 0.80567 0.81444 0.83964 0.84116 0.86771 0.87664 0.90040 0.91086 0.91330 0.93061 0.95018 0.95734 0.96840 0.98392 0.99293 1.01978 1.02901 1.03995 1.05208 1.08354 1.09231 1.10999 1.12637 1.14155 1.16286 1.17307 1.21293 1.23205 1.24600 1.33340 1.34667 1.36503 1.40141 1.44079 1.45389 1.48432 1.58565 1.69213 1.69980 22.24546 22.34102 22.42002 22.49098 22.53450 22.54814 22.55246 22.57317 22.59346 22.63646 22.66654 22.67100 22.69261 22.71914 22.72672 22.77176 22.78538 31.48140 41.43579 41.50948 41.57584 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 O O O N 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 -0.260484 -0.471100 -0.200329 -0.444144 0.529619 0.149950 -0.716460 0.284087 -0.616536 -0.353629 -0.403675 0.494856 0.136861 0.229302 -0.397973 -0.446001 -0.376353 -0.222984 -0.225838 0.115029 -0.246512 0.238913 0.228694 0.286518 0.253012 0.236146 0.355421 0.286894 0.233075 0.240800 0.226270 0.226681 0.229210 0.400681 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 O O O N C C C C C C C C C C C C C C C C C -0.260484 -0.070419 -0.200329 -0.088723 0.529619 0.149950 -0.248853 0.284087 -0.330018 -0.100617 -0.167529 0.494856 0.136861 0.229302 -0.111079 -0.212926 -0.135553 0.003285 0.000843 0.115029 -0.017301 0.00000 7.05453111e-01 -2.61835604e+00 -5.45231604e-01 3.16169083e+02 -1.73254902e+01 1.89427072e+02 -1.96469544e+01 6.56374715e+00 1.28671607e+02 -8.7407 -5.5906 -0.0006 -0.0004 0.0000 5.2240 17.1381 21.9164 34.9011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0281 21.8257 34.8816 64.9753 77.2135 127.5389 137.8215 173.6055 187.1931 189.5554 210.4778 285.5913 318.9293 341.6217 360.5012 392.8333 403.5199 422.4505 463.7857 498.1683 505.4206 519.8808 539.1181 553.4148 582.7472 604.4907 605.0038 617.2660 639.5160 671.8095 692.7523 704.1822 720.1861 739.0414 753.8629 779.5477 800.3996 826.2636 835.0382 855.1854 898.3292 902.5168 913.7228 925.5510 937.4627 967.3169 973.8578 977.8693 990.5484 996.4047 1025.5262 1026.8568 1078.0795 1081.8281 1115.8519 1155.4718 1171.7880 1182.4247 1187.1530 1189.5993 1214.0713 1246.5698 1269.3496 1279.3716 1284.4638 1303.1966 1332.9706 1362.5258 1381.7516 1409.1106 1414.5321 1440.0064 1460.3829 1483.8800 1487.9608 1502.0149 1539.2511 1583.0544 1593.4180 1611.4124 1613.3880 1629.0453 1673.1759 2975.2209 3025.6307 3115.2219 3119.3160 3121.8426 3133.2270 3137.2887 3144.3701 3148.1070 3162.6948 3190.3122 3536.6919 3553.5154 5.3138 3.9848 6.3096 9.1103 6.0188 6.5694 6.7695 5.5139 5.4789 4.9158 4.9834 5.4509 4.2362 3.0642 5.9018 6.7695 2.8067 3.4274 3.6242 3.0553 6.0804 8.1846 2.9137 6.0022 5.0543 2.5789 2.0537 6.2352 4.4299 1.6914 1.9771 2.1996 2.5263 7.5065 2.4868 3.4812 2.6307 2.9710 2.0828 1.2483 2.1384 1.5621 2.3022 4.7634 1.7564 1.7234 1.3686 1.3900 6.1878 1.3193 3.0320 2.2092 2.4219 1.5856 1.8146 1.3177 1.0597 1.1867 1.4631 1.5248 2.1734 1.7825 2.2892 2.7314 1.8929 1.7500 1.3093 2.3072 7.5874 4.5248 3.8435 2.0946 1.1637 2.3156 2.4844 5.2253 9.9682 4.0290 6.0373 8.2277 6.1348 6.7578 9.5384 1.0608 1.0994 1.0871 1.0868 1.0881 1.0911 1.0916 1.0959 1.0965 1.1015 1.0927 1.0776 1.0649 0.0009 0.0011 0.0045 0.0227 0.0211 0.0630 0.0758 0.0979 0.1131 0.1041 0.1301 0.2619 0.2539 0.2107 0.4519 0.6155 0.2693 0.3604 0.4593 0.4467 0.9151 1.3033 0.4990 1.0831 1.0113 0.5552 0.4429 1.3997 1.0674 0.4498 0.5590 0.6426 0.7720 2.4156 0.8327 1.2464 0.9930 1.1951 0.8557 0.5379 1.0167 0.7497 1.1325 2.4042 0.9094 0.9501 0.7648 0.7831 3.5772 0.7717 1.8787 1.3725 1.6584 1.0933 1.3312 1.0366 0.8573 0.9775 1.2149 1.2714 1.8874 1.6320 2.1732 2.6341 1.8401 1.7511 1.3706 2.5236 8.5350 5.2935 4.5311 2.5590 1.4622 3.0041 3.2408 6.9456 13.9151 5.9489 9.0313 12.5875 9.4086 10.5662 15.7329 5.5323 5.9299 6.2158 6.2302 6.2479 6.3109 6.3301 6.3841 6.4028 6.4915 6.5526 7.9418 7.9230 1.7545 0.2985 0.9438 0.0875 0.2555 0.8922 0.6765 0.9163 1.8349 1.0644 0.3958 5.1284 0.7438 1.5314 7.7015 1.7319 0.2491 0.1510 14.6499 24.0321 3.6120 9.8944 44.9043 2.1126 30.6081 68.3917 42.9160 0.4287 29.1042 30.6656 38.1817 37.5475 32.8711 23.1104 25.8816 0.3733 32.9063 15.6461 25.4276 0.0062 9.1669 35.8363 2.8441 99.0827 9.1359 6.6796 1.4759 0.2297 0.8636 0.3008 152.5542 10.1054 11.6611 16.0985 193.5169 7.2358 0.3593 3.0322 1.1735 0.6713 0.3302 6.2102 29.4976 35.9065 2.7751 21.8268 1.1869 32.5856 0.6430 39.6056 4.2500 6.1549 20.8514 29.5462 14.7095 187.7424 176.2256 49.9484 1.4840 170.7806 11.5472 7.9180 266.5191 22.6900 8.6407 8.5607 4.4970 8.0013 11.0096 4.5261 40.5653 13.9315 27.3994 2.1217 107.6739 77.6992 8 8 8 7 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 -0.09 0.04 -0.13 0.02 -0.03 0.02 -0.04 -0.02 -0.15 0.01 0.00 0.06 0.00 0.05 0.15 -0.03 0.03 0.03 -0.01 0.07 0.16 0.01 0.01 0.09 -0.03 0.04 0.06 0.03 0.03 0.21 0.04 0.02 0.18 0.02 0.02 0.05 -0.06 0.03 -0.07 -0.02 0.00 -0.03 -0.05 0.01 -0.10 -0.07 -0.01 -0.06 0.13 -0.01 0.04 -0.05 -0.07 -0.16 0.15 -0.07 -0.07 -0.01 -0.02 -0.06 0.06 -0.10 -0.17 0.00 0.04 0.25 -0.05 0.17 0.16 -0.06 0.05 0.01 0.05 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