Gaussian 09 GINC-KIMIK2068 CBGUSER 000255827 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,12,13,11,15,10,9,5,6,4,8,14,7,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4s5;s3s6;s3s4;s5s6;s3;s7;s7;s1s2s8;s1;s15;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12159.inp" -scrdir="/scratch/" chk=000255827.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255827 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 14 15 14 6 8 9 11 5 7 9 17 7 10 18 8 10 19 12 13 14 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 34 35 36 37 38 1.3851 1.4605 1.2103 1.5216 1.5477 1.521 1.5102 1.5292 1.5365 1.5127 1.0978 1.5357 1.5131 1.0976 1.5326 1.5123 1.1019 1.5099 1.5146 1.4778 1.1041 1.111 1.1112 1.1113 1.1111 1.1027 1.0967 1.0965 1.0979 1.0968 1.0967 1.0958 1.097 1.097 1.5154 1.105 1.1047 1.096 1.0964 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 6 6 8 8 9 5 5 7 7 9 4 4 7 7 10 3 3 8 8 10 4 4 5 5 12 3 3 6 6 14 3 3 3 4 4 21 5 5 5 6 6 23 3 3 3 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 1 1 2 1 1 1 16 16 34 15 15 15 36 36 37 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 9 11 9 11 11 9 17 9 17 17 10 18 10 18 18 10 19 10 19 19 12 13 12 13 13 14 20 14 20 20 4 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 8 8 16 34 35 34 35 35 36 37 38 37 38 38 117.8107 120.9779 118.1924 116.7737 118.6971 112.7035 121.7882 116.3616 121.5086 116.7025 111.6088 121.3242 116.4053 121.632 116.7237 111.7562 122.2635 117.0478 119.3728 116.0301 112.2302 120.2186 117.3294 120.2313 117.352 112.5471 122.49 116.4409 122.0981 117.5142 110.6371 114.9002 108.2846 109.4571 109.369 109.1562 105.2296 114.4344 109.3944 109.5806 108.474 109.1757 105.3867 111.9889 111.584 111.1598 106.9227 107.0071 107.9281 112.2073 111.0186 111.0478 107.3217 107.371 107.6547 112.7323 110.9758 110.9703 107.1674 107.1594 107.5859 120.7966 111.3958 127.7968 109.9295 108.6009 101.0019 112.4413 113.2948 110.895 111.4699 111.7332 110.8605 107.9252 107.3979 107.2427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 15 15 14 14 14 9 9 11 11 9 9 11 11 6 6 6 8 8 8 11 11 11 6 6 6 8 8 8 9 9 9 9 9 17 17 9 9 17 17 5 5 5 7 7 7 17 17 17 10 10 18 18 4 4 4 7 7 7 18 18 18 10 10 19 19 3 3 3 8 8 8 19 19 19 4 4 4 5 5 5 13 13 13 4 4 4 5 5 5 12 12 12 3 3 6 6 20 20 1 1 1 34 34 34 35 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 14 14 15 15 15 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 8 16 34 35 10 19 10 19 14 20 14 20 4 21 22 4 21 22 4 21 22 25 26 27 25 26 27 25 26 27 10 18 10 18 12 13 12 13 3 21 22 3 21 22 3 21 22 12 13 12 13 6 23 24 6 23 24 6 23 24 14 20 14 20 5 23 24 5 23 24 5 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38 1.2232 -179.8792 78.5271 -44.8715 -161.5377 -3.1725 -148.7274 143.1904 -2.3645 137.3221 -4.2464 -2.9467 -144.5152 -14.181 -136.7597 109.0265 55.2003 -67.3784 178.4078 -162.228 75.1933 -39.0205 36.137 155.9608 -83.5023 -33.0614 86.7624 -152.7007 -174.8479 -55.0242 65.5128 -0.3522 -142.2232 141.8954 0.0244 -1.5826 141.595 -143.9429 -0.7653 15.9141 137.9076 -107.4539 88.0053 -150.0011 -35.3627 -127.9253 -5.9317 108.7067 1.0076 -142.2284 143.9014 0.6653 -16.7277 -138.6612 106.2651 -88.7342 149.3323 34.2586 126.729 4.7955 -110.2781 -135.8231 6.9102 3.4679 146.2011 18.5327 140.9679 -104.6786 -53.7181 68.7172 -176.9294 165.5625 -72.0023 42.3512 -35.0937 -155.1847 85.0805 35.2532 -84.8377 155.4275 -179.8885 60.0205 -59.7143 34.2356 -85.9871 154.4441 -33.9226 -154.1453 86.2859 -179.8725 59.9049 -59.664 58.0874 -123.111 -13.4253 165.3763 -158.4053 20.3963 173.1247 52.2735 -67.2901 -65.7546 173.3942 53.8306 60.9689 -59.8823 -179.446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9060 LenP2D= 29809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.53D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00526 0.00573 0.00614 0.00633 0.00812 0.00967 0.01033 0.01509 0.01679 0.01817 0.01863 0.01904 0.01989 0.02108 0.02181 0.03066 0.03509 0.03563 0.03924 0.04455 0.04786 0.05066 0.05259 0.05411 0.05489 0.05617 0.05626 0.05630 0.05650 0.05786 0.05811 0.05831 0.05897 0.06745 0.07907 0.08674 0.08898 0.08974 0.09141 0.09487 0.09720 0.10473 0.11696 0.12543 0.13502 0.13815 0.14456 0.14950 0.15581 0.15960 0.15995 0.16000 0.16000 0.16000 0.16001 0.16006 0.16019 0.16031 0.16045 0.16078 0.16681 0.18178 0.18497 0.19567 0.22043 0.22702 0.23863 0.24192 0.25127 0.26409 0.27139 0.28464 0.28985 0.29988 0.30073 0.30500 0.30813 0.30966 0.31265 0.31541 0.32054 0.32459 0.32477 0.32488 0.32505 0.33143 0.33171 0.33234 0.33478 0.33547 0.33697 0.33909 0.33926 0.33948 0.34017 0.34024 0.34041 0.34055 0.34064 0.34078 0.34135 0.34151 0.34374 0.37455 0.39894 0.49979 0.88544 RFO step: Lambda=-4.17619633D-07. 1 2 3 0.00120697 0.00000216 0.00000000 0.00000900 0.00000892 0.00000892 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.66527 2.82253 2.37664 2.87757 2.97182 2.91303 2.88097 2.93866 2.92293 2.89383 2.07322 2.91826 2.89488 2.07289 2.92854 2.89401 2.07205 2.88358 2.88850 2.80101 2.06863 2.09205 2.09619 2.09116 2.09504 2.08172 2.09254 2.09240 2.08582 2.09224 2.09230 2.08984 2.09267 2.09261 2.89495 2.08681 2.08299 2.09032 2.08662 2.08389 2.02421 2.06654 2.09348 2.00553 2.09977 1.97746 2.09031 2.00763 2.14132 1.99806 1.99646 2.08234 2.00593 2.14812 2.00079 1.99484 2.12568 2.00963 2.08316 1.98240 2.00532 2.09195 2.03646 2.09258 2.03756 1.98026 2.18024 1.98732 2.14577 2.02913 1.94153 2.01941 1.88544 1.87375 1.90181 1.92847 1.84684 1.98823 1.90090 1.93408 1.89521 1.88972 1.85034 1.95004 1.93633 1.91785 1.88824 1.89131 1.87799 1.97529 1.92734 1.92789 1.87590 1.87629 1.87747 1.94394 1.93862 1.93858 1.87929 1.87915 1.88147 2.13013 1.97694 2.17582 1.94055 1.89332 1.80801 1.93747 1.95607 1.92362 1.91616 1.93809 1.93017 1.88810 1.88783 1.90228 0.02876 -3.13774 1.46921 -0.66601 -2.70989 -0.08254 -2.64704 2.46835 -0.09615 2.44055 -0.04434 -0.01950 -2.50438 -0.40443 -2.54089 1.75778 0.78256 -1.35389 2.94478 -2.99280 1.15393 -0.83059 0.60488 2.71356 -1.49506 -0.62920 1.47947 -2.72915 -3.09933 -0.99065 1.08391 -0.01239 -2.47994 2.47253 0.00498 0.02805 2.52992 -2.52415 -0.02227 0.45165 2.57939 -1.68173 1.69329 -2.46215 -0.44009 -2.03722 0.09052 2.11259 -0.03845 -2.54316 2.52765 0.02294 -0.45811 -2.57640 1.67784 -1.70185 2.46304 0.43410 2.01348 -0.10481 -2.13375 -2.33506 0.16489 0.11858 2.61853 0.51398 2.63543 -1.64616 -0.75832 1.36314 -2.91845 3.07979 -1.08195 0.91965 -0.62786 -2.73169 1.47685 0.61011 -1.49372 2.71482 3.13428 1.03045 -1.04419 0.59596 -1.49878 2.69049 -0.60054 -2.69528 1.49399 3.13787 1.04314 -1.05078 0.88803 -2.27923 -0.36789 2.74803 -2.89582 0.22010 3.06172 0.97458 -1.13962 -1.11200 3.08404 0.96984 1.04739 -1.03976 3.12923 -0.00002 0.00002 0.00023 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00007 0.00000 0.00000 -0.00004 0.00004 -0.00012 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00008 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00004 0.00001 0.00002 -0.00002 -0.00005 0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00004 0.00004 -0.00004 0.00000 -0.00007 0.00003 -0.00003 0.00002 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 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0.00014 0.00037 0.00020 0.00044 0.00037 0.00026 0.00033 0.00022 0.00121 0.00126 0.00125 0.00112 0.00117 0.00115 0.00117 0.00121 0.00120 -0.00022 -0.00025 0.00031 0.00029 -0.00122 -0.00079 -0.00088 -0.00097 -0.00054 -0.00063 -0.00159 -0.00115 -0.00124 -0.00094 -0.00036 -0.00094 -0.00035 0.00090 0.00061 0.00071 0.00103 0.00074 0.00084 0.00104 0.00075 0.00085 0.00176 0.00185 0.00175 0.00197 0.00206 0.00196 0.00194 0.00202 0.00192 0.00041 0.00038 0.00040 0.00058 0.00055 0.00058 0.00042 0.00039 0.00041 0.00249 0.00218 0.00268 0.00237 0.00207 0.00176 -0.00123 -0.00092 -0.00119 -0.00113 -0.00082 -0.00109 -0.00092 -0.00062 -0.00089 0.00005 -0.00009 0.00030 0.00024 -0.00051 0.00007 0.00011 0.00000 -0.00020 0.00006 -0.00003 0.00014 0.00015 -0.00001 -0.00047 0.00018 -0.00007 -0.00009 0.00021 -0.00006 -0.00002 0.00001 -0.00008 -0.00004 -0.00006 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00008 0.00001 0.00002 0.00003 0.00002 -0.00012 0.00007 0.00011 -0.00034 0.00046 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-0.00013 0.00000 -0.00021 -0.00012 -0.00023 -0.00013 -0.00042 0.00009 -0.00003 -0.00011 0.00040 0.00028 -0.00024 0.00027 0.00015 -0.00169 -0.00093 -0.00156 -0.00080 -0.00024 -0.00064 -0.00039 0.00028 -0.00012 0.00012 0.00005 -0.00035 -0.00011 0.00235 0.00243 0.00241 0.00270 0.00278 0.00277 0.00249 0.00257 0.00255 0.00050 0.00046 0.00050 0.00074 0.00070 0.00075 0.00065 0.00061 0.00066 0.00372 0.00368 0.00373 0.00369 0.00279 0.00275 -0.00206 -0.00143 -0.00193 -0.00170 -0.00107 -0.00156 -0.00201 -0.00138 -0.00188 2.66532 2.82244 2.37694 2.87781 2.97131 2.91310 2.88108 2.93866 2.92273 2.89390 2.07320 2.91840 2.89503 2.07288 2.92807 2.89419 2.07198 2.88349 2.88871 2.80095 2.06861 2.09206 2.09611 2.09111 2.09498 2.08176 2.09253 2.09239 2.08583 2.09224 2.09231 2.08984 2.09269 2.09264 2.89503 2.08681 2.08300 2.09035 2.08664 2.08377 2.02428 2.06666 2.09315 2.00599 2.09960 1.97749 2.09017 2.00795 2.14096 1.99825 1.99645 2.08234 2.00604 2.14764 2.00125 1.99484 2.12533 2.00997 2.08276 1.98276 2.00541 2.09237 2.03610 2.09299 2.03717 1.98021 2.17913 1.98792 2.14602 2.02960 1.94131 2.01937 1.88539 1.87386 1.90178 1.92830 1.84704 1.98838 1.90072 1.93396 1.89483 1.89000 1.85058 1.94995 1.93624 1.91767 1.88846 1.89142 1.87803 1.97517 1.92725 1.92800 1.87596 1.87634 1.87747 1.94395 1.93858 1.93851 1.87934 1.87918 1.88150 2.13030 1.97679 2.17580 1.94105 1.89336 1.80786 1.93743 1.95578 1.92358 1.91551 1.93801 1.93039 1.88797 1.88817 1.90260 0.02911 -3.13743 1.46694 -0.66858 -2.71234 -0.08163 -2.64634 2.46892 -0.09579 2.43975 -0.04390 -0.02079 -2.50444 -0.40537 -2.54172 1.75668 0.78170 -1.35465 2.94375 -2.99330 1.15354 -0.83125 0.60518 2.71402 -1.49473 -0.62853 1.48030 -2.72844 -3.09931 -0.99048 1.08397 -0.01212 -2.47982 2.47305 0.00535 0.02837 2.53021 -2.52349 -0.02165 0.45200 2.57963 -1.68137 1.69355 -2.46201 -0.43982 -2.03723 0.09040 2.11259 -0.03866 -2.54328 2.52743 0.02281 -0.45853 -2.57632 1.67781 -1.70196 2.46344 0.43438 2.01325 -0.10454 -2.13360 -2.33675 0.16396 0.11702 2.61774 0.51374 2.63479 -1.64655 -0.75804 1.36302 -2.91833 3.07983 -1.08230 0.91954 -0.62551 -2.72926 1.47927 0.61281 -1.49094 2.71759 3.13677 1.03302 -1.04164 0.59646 -1.49832 2.69100 -0.59980 -2.69458 1.49474 3.13853 1.04375 -1.05012 0.89176 -2.27554 -0.36416 2.75173 -2.89304 0.22285 3.05966 0.97315 -1.14155 -1.11370 3.08297 0.96828 1.04537 -1.04114 3.12735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000028 0.007329 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.471031e-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 R37 R38 R39 R40 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 14 15 14 6 8 9 11 5 7 9 17 7 10 18 8 10 19 12 13 14 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 34 35 36 37 38 1.4104 1.4936 1.2577 1.5227 1.5726 1.5415 1.5245 1.5551 1.5467 1.5314 1.0971 1.5443 1.5319 1.0969 1.5497 1.5314 1.0965 1.5259 1.5285 1.4822 1.0947 1.1071 1.1093 1.1066 1.1086 1.1016 1.1073 1.1073 1.1038 1.1072 1.1072 1.1059 1.1074 1.1074 1.5319 1.1043 1.1023 1.1061 1.1042 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 6 6 8 8 9 5 5 7 7 9 4 4 7 7 10 3 3 8 8 10 4 4 5 5 12 3 3 6 6 14 3 3 3 4 4 21 5 5 5 6 6 23 3 3 3 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 1 1 2 1 1 1 16 16 34 15 15 15 36 36 37 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 9 11 9 11 11 9 17 9 17 17 10 18 10 18 18 10 19 10 19 19 12 13 12 13 13 14 20 14 20 20 4 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 8 8 16 34 35 34 35 35 36 37 38 37 38 38 115.9787 118.4041 119.9478 114.9083 120.3081 113.3003 119.7661 115.0288 122.6884 114.4806 114.3888 119.3096 114.9315 123.0783 114.6367 114.2957 121.7923 115.1432 119.3561 113.583 114.8962 119.86 116.6803 119.8963 116.7436 113.4608 124.9185 113.8653 122.9434 116.2606 111.2417 115.7039 108.0276 107.3577 108.9656 110.4932 105.816 113.917 108.9137 110.8149 108.5873 108.2731 106.0165 111.7291 110.9434 109.8844 108.1881 108.3639 107.6008 113.1758 110.4286 110.4597 107.4813 107.5034 107.571 111.3795 111.0748 111.0726 107.6754 107.6673 107.8004 122.0474 113.2702 124.6655 111.1855 108.4791 103.5911 111.0091 112.0747 110.2156 109.7877 111.0441 110.5906 108.1804 108.1649 108.9928 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 15 15 14 14 14 9 9 11 11 9 9 11 11 6 6 6 8 8 8 11 11 11 6 6 6 8 8 8 9 9 9 9 9 17 17 9 9 17 17 5 5 5 7 7 7 17 17 17 10 10 18 18 4 4 4 7 7 7 18 18 18 10 10 19 19 3 3 3 8 8 8 19 19 19 4 4 4 5 5 5 13 13 13 4 4 4 5 5 5 12 12 12 3 3 6 6 20 20 1 1 1 34 34 34 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 14 14 15 15 15 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 8 16 34 35 10 19 10 19 14 20 14 20 4 21 22 4 21 22 4 21 22 25 26 27 25 26 27 25 26 27 10 18 10 18 12 13 12 13 3 21 22 3 21 22 3 21 22 12 13 12 13 6 23 24 6 23 24 6 23 24 14 20 14 20 5 23 24 5 23 24 5 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 36 37 38 36 37 38 36 37 1.648 -179.7792 84.1796 -38.1597 -155.2651 -4.729 -151.664 141.426 -5.509 139.8331 -2.5403 -1.117 -143.4904 -23.1723 -145.5821 100.7133 44.8376 -77.5721 168.7233 -171.4747 66.1155 -47.5891 34.657 155.4753 -85.6609 -36.0507 84.7676 -156.3686 -177.5785 -56.7603 62.1036 -0.7099 -142.09 141.6656 0.2855 1.6069 144.9535 -144.6229 -1.2763 25.8776 147.7882 -96.3561 97.0183 -141.071 -25.2154 -116.724 5.1866 121.0423 -2.2028 -145.7121 144.8237 1.3144 -26.2477 -147.6169 96.1332 -97.509 141.1218 24.872 115.364 -6.0051 -122.255 -133.789 9.4477 6.7942 150.0309 29.4488 150.999 -94.3179 -43.4483 78.102 -167.2149 176.4587 -61.991 52.6921 -35.9736 -156.5141 84.6175 34.9568 -85.5837 155.548 179.581 59.0406 -59.8278 34.146 -85.8737 154.154 -34.4084 -154.4281 85.5996 179.7869 59.7673 -60.2051 50.8806 -130.5902 -21.0785 157.4507 -165.9184 12.6108 175.4239 55.8391 -65.2953 -63.7129 176.7023 55.5679 60.0107 -59.574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,12,13,11,15,10,9,5,6,4,8,14,7,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4s5;s3s6;s3s4;s5s6;s3;s7;s7;s1s2s8;s1;s15;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258248 0.000000 3.083522 3.645556 0.000000 5.355065 5.308681 2.557205 0.000000 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5.995934 6.822569 3.272809 2.842726 2.836953 3.280692 2.207366 4.400500 2.818508 2.815173 3.995803 1.103770 3.527068 5.755327 7.470143 8.082546 3.879941 3.874496 3.824714 4.650235 3.840045 2.277510 3.832097 2.265882 4.724113 4.733708 3.542794 0.000000 7.393679 8.030274 4.794261 3.553089 3.138231 4.505302 2.175695 5.626909 4.169579 3.464459 5.720902 1.107167 2.810831 7.043675 8.876033 9.634627 4.388346 3.853734 5.083979 5.637368 5.137109 3.778928 4.198420 2.811582 6.411720 6.445193 5.323720 1.782787 0.000000 7.482009 7.962981 4.481411 3.132595 3.548741 4.778335 2.176112 5.602338 3.439134 4.170929 5.219514 1.107197 2.817439 7.034483 8.961217 9.456555 3.846880 4.388511 5.489563 5.590191 4.176449 2.771768 5.137994 3.786615 6.125484 5.690596 4.750875 1.783062 1.786573 0.000000 7.778270 7.245121 5.287529 2.740737 2.741897 5.245972 2.189029 5.408198 4.230322 4.235968 6.672440 3.514293 1.105895 6.785558 9.164821 9.871147 2.445869 2.450860 6.266653 4.694140 4.647173 4.601746 4.652933 4.621403 7.464400 7.010445 6.842612 4.375745 3.825291 3.828399 0.000000 8.434608 8.209660 5.543864 3.105356 3.523296 5.758192 2.186334 6.134659 4.248026 4.856895 6.689348 2.827174 1.107395 7.591437 9.885733 10.453196 3.085705 3.737496 6.724749 5.637333 4.672523 4.184397 5.545396 4.922273 7.614013 6.987900 6.593995 3.848255 3.178505 2.638925 1.786897 0.000000 8.344285 8.262554 5.790989 3.524052 3.102216 5.523769 2.186282 6.146200 4.852455 4.256686 7.079238 2.830509 1.107364 7.587947 9.795825 10.602250 3.734660 3.084357 6.387687 5.673406 5.542225 4.906364 4.678225 4.211671 7.836630 7.607056 7.011340 3.847232 2.635386 3.193776 1.786780 1.789507 0.000000 2.120362 2.426595 5.099897 7.067924 6.875010 4.812727 8.166148 4.013117 6.457700 6.013639 5.108504 8.705427 9.393038 2.583584 1.104290 2.186165 7.390560 7.089327 4.444256 4.604771 6.560893 7.226910 5.848948 6.739430 4.332338 5.348537 6.065070 8.024357 9.311823 9.465695 9.228247 10.127610 9.970652 0.000000 2.054181 3.744548 5.101999 7.406006 7.146463 4.727135 8.322390 4.443993 6.615826 6.009430 4.767753 8.549007 9.698045 3.292728 1.102269 2.197967 7.958781 7.566354 4.004289 5.324386 6.891329 7.156432 5.934183 6.468427 3.757706 5.203329 5.498152 7.704374 9.082351 9.306645 9.735190 10.410543 10.197788 1.809885 0.000000 3.449141 4.105686 6.124906 8.450628 8.596248 6.316045 9.648796 5.549473 7.450605 7.754918 5.492450 9.973525 10.978649 4.198421 2.172038 1.106148 8.796725 9.014617 5.863670 6.289244 7.350170 8.018678 7.851903 8.336980 4.612281 5.409500 6.331008 9.157040 10.700183 10.554431 10.921840 11.545136 11.665806 2.548795 2.539562 0.000000 2.735304 3.989469 4.832296 7.322515 7.593570 5.232094 8.461753 4.665995 6.147332 6.749315 3.924978 8.608884 9.864592 3.625759 2.186533 1.104194 7.789651 8.189406 4.781340 5.558975 6.095728 6.555160 7.058782 7.206296 3.032355 3.853367 4.659737 7.730598 9.370666 9.107438 9.947435 10.345788 10.566683 3.106216 2.554885 1.790248 0.000000 2.802289 2.823280 4.876740 7.026646 7.372123 5.337841 8.348194 4.295965 6.029947 6.777407 4.384083 8.803053 9.605443 3.030103 2.179712 1.102747 7.257464 7.780751 5.173790 4.913563 5.781423 6.684799 7.002554 7.472899 3.763040 4.112604 5.363630 8.086817 9.626572 9.313955 9.492197 10.106507 10.383222 2.507440 3.108926 1.788901 1.796624 0.000000 1.3564566 0.2487938 0.2398333 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= 199 199 199 200 200 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9005 LenP2D= 29520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.60D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.745007550203 -695.890438578766 -0.145431028563 -696.037950346998 -0.147511768232 -694.926700668336 1.111249678662 -696.016035710167 -1.089335041831 -696.149724725586 -0.133689015419 -696.150077168867 -0.000352443281 -696.150395684916 -0.000318516049 -696.150420694177 -0.000025009261 -696.150742469097 -0.000321774920 -696.150742576472 -0.000000107375 -696.150742829522 -0.000000253049 -696.150742972104 -0.000000142583 -696.150743016305 -0.000000044201 -696.150743016791 -0.000000000485 -696.150743016834 -0.000000000043 -696.150743016838 -0.000000000003 -696.150743017 17 6.933060602748e+02 -3.964900067008e+03 1.403515945100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.16135403e-01 -3.21542661e-01 7.77113660e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010422414 -0.012472138 0.014324004 0.031973873 0.033335710 -0.055256945 0.002899104 0.000949388 0.010102934 -0.003260198 0.012194777 -0.005956688 -0.002664062 -0.009086273 -0.009234378 0.001434684 -0.008427400 0.006579279 -0.005227011 0.001652237 -0.008200609 -0.000212361 0.001300050 -0.016269415 -0.000729146 0.006290338 0.002094220 -0.000743884 -0.010703030 0.000356885 0.010940962 -0.002476156 0.004867873 0.007418585 -0.000571659 0.002850781 -0.002286933 0.000359684 -0.001921741 -0.030994349 -0.024281878 0.037659389 0.002828367 -0.008190555 0.001711481 0.004851801 0.009503439 -0.001224504 -0.004395527 -0.003556556 -0.000953519 -0.004185349 0.003634066 0.000459740 0.001563229 0.006805717 -0.002144382 -0.000779744 0.000010088 0.006119776 -0.000129511 -0.002232260 0.000753407 0.003090237 -0.001344058 0.000392247 -0.000819228 0.001725559 0.001446472 0.001784439 0.000997617 -0.000015441 -0.001307357 -0.000396260 -0.000211811 -0.000021084 0.007391691 -0.000729094 -0.005317551 0.000060191 0.004664237 0.003668560 -0.000620891 0.002759057 -0.003395993 -0.005449065 0.000847914 -0.003458894 0.004827861 0.002795065 0.001728757 0.001207690 -0.006342971 -0.003731882 0.005044531 0.003250460 -0.003671456 -0.005879089 0.001214752 0.002791033 0.000369207 0.000944732 0.006830191 0.001420402 -0.001740778 0.006219186 -0.001849185 0.000777941 -0.002202315 -0.001508322 0.005404176 -0.000066762 -0.000035467 -0.002174544 0.055256945 0.009753732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.161415932603 -696.161646585266 -0.000230652663 -696.161644896013 0.000001689253 -696.161647435402 -0.000002539389 -696.161892577076 -0.000245141674 -696.161892550132 0.000000026944 -696.161892758409 -0.000000208277 -696.161892881989 -0.000000123580 -696.161892898286 -0.000000016297 -696.161892898424 -0.000000000138 -696.161892898466 -0.000000000042 -696.161892898473 -0.000000000007 -696.161892898 12 6.925822576674e+02 -3.928604542925e+03 1.385848123094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.791375 -18.742828 -10.014880 -9.948708 -9.922127 -9.911316 -9.907445 -9.906673 -9.899182 -9.899020 -9.897194 -9.896700 -9.888418 -9.885741 -9.883495 -9.880805 -0.989036 -0.911787 -0.809820 -0.777985 -0.694234 -0.679473 -0.665506 -0.636986 -0.624940 -0.611756 -0.589037 -0.552695 -0.521172 -0.488021 -0.473315 -0.451700 -0.435123 -0.432684 -0.418583 -0.408045 -0.395598 -0.392143 -0.387208 -0.377366 -0.368553 -0.355095 -0.351225 -0.346974 -0.341420 -0.337693 -0.334962 -0.332776 -0.331410 -0.328436 -0.320652 -0.312598 -0.290736 -0.288300 -0.276037 -0.248871 -0.243258 -0.236117 -0.227848 -0.217701 -0.207494 -0.036353 0.059104 0.070606 0.075983 0.084841 0.090781 0.094103 0.101008 0.102879 0.107939 0.111293 0.121526 0.126495 0.131401 0.133761 0.144259 0.145481 0.154504 0.159215 0.159419 0.164138 0.167965 0.176556 0.181433 0.187265 0.194314 0.198865 0.200425 0.204450 0.205557 0.207422 0.211815 0.216122 0.222129 0.232376 0.236881 0.248184 0.252742 0.258277 0.259866 0.271467 0.276770 0.289580 0.293586 0.303123 0.312076 0.318895 0.323626 0.334674 0.342387 0.350645 0.354143 0.369743 0.376063 0.379172 0.388745 0.402652 0.405594 0.410843 0.415588 0.428079 0.444112 0.454419 0.460524 0.466886 0.472230 0.477592 0.479404 0.498202 0.515300 0.518343 0.528774 0.534982 0.544220 0.554396 0.559359 0.575303 0.589978 0.606920 0.636116 0.654809 0.702058 0.744881 0.749843 0.796900 0.813115 0.838744 0.853493 0.868698 0.883308 0.896658 0.913402 0.936162 0.941228 0.959194 0.979892 0.985573 0.992583 1.020061 1.021252 1.044635 1.053628 1.076143 1.082608 1.086394 1.096466 1.098932 1.113808 1.118134 1.128519 1.147360 1.176004 1.185154 1.206808 1.226707 1.239929 1.243007 1.258810 1.279338 1.305432 1.312963 1.360285 1.432346 1.459010 1.492786 1.689387 1.764947 22.350661 22.481283 22.496983 22.531346 22.593420 22.618374 22.635154 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85929 0.94850 0.90670 1.00812 1.22802 1.17679 0.21665 0.44283 0.37804 1.13252 0.85917 0.97393 0.85896 1.25920 1.04748 1.07107 0.39679 0.37563 0.28810 1.17434 0.81410 0.73770 0.44740 0.87066 0.87362 0.83614 0.00769 -0.05747 -0.04774 1.17425 0.81420 0.72485 0.56255 0.88830 0.84375 0.90570 0.10535 0.06735 0.15574 1.17426 0.81421 0.72540 0.56012 0.88843 0.83889 0.90902 0.10565 0.04137 0.17404 1.17428 0.81419 0.73360 0.56944 0.89814 0.85644 0.88011 0.10051 0.05439 0.14352 1.17429 0.81415 0.72969 0.44299 0.83324 0.89477 0.86644 -0.07458 0.09356 -0.08239 1.17418 0.81415 0.72673 0.59379 0.86742 0.92172 0.88727 0.06478 0.16296 0.15079 1.17427 0.81412 0.72247 0.67204 0.86704 0.89870 0.90612 0.10315 0.18386 0.17958 1.17426 0.81417 0.72209 0.67110 0.86735 0.89155 0.91496 0.10048 0.16536 0.16815 1.17421 0.81427 0.72301 0.72985 0.92056 0.92179 0.88075 0.21221 0.23159 0.17679 1.17423 0.81427 0.72419 0.72168 0.92256 0.91703 0.87472 0.23586 0.24408 0.15833 1.17426 0.81428 0.72603 0.71035 0.88835 0.91814 0.90125 0.16970 0.24112 0.21100 1.17466 0.81382 0.80463 0.26524 0.90441 0.73726 0.79080 0.04180 0.14566 0.07475 1.17444 0.81420 0.75037 0.60034 0.66224 0.92996 0.98071 0.04747 0.12954 0.16824 1.17423 0.81439 0.72775 0.67480 0.90977 0.88154 0.92553 0.19309 0.15103 0.21609 0.51809 0.24528 0.51806 0.24361 0.51303 0.22422 0.51159 0.20445 0.51312 0.27209 0.51258 0.27742 0.51307 0.27438 0.51307 0.27523 0.50774 0.23756 0.50957 0.27953 0.50977 0.28163 0.51275 0.26153 0.50933 0.27353 0.50936 0.27388 0.51194 0.27366 0.51006 0.27596 0.51008 0.27586 0.51009 0.25502 0.51648 0.26756 0.50744 0.27759 0.50910 0.27045 0.50812 0.23842 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.297343 -0.262849 0.343563 -0.242032 -0.231400 -0.224610 0.307839 -0.363788 -0.521349 -0.489471 -0.785045 -0.786962 -0.754469 0.246971 -0.257518 -0.668224 0.236634 0.238331 0.262749 0.283968 0.214789 0.210001 0.212543 0.211694 0.254695 0.210895 0.208605 0.225727 0.217144 0.216754 0.214402 0.213978 0.214055 0.234895 0.215956 0.214968 0.220451 0.253455 0.00000 -4.20637382e-01 -2.73907232e-01 8.73955328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0692 -0.6962 2.2214 2.5617 -89.0219 -96.4168 -102.5122 -2.8796 7.2845 1.8699 6.9617 -0.4331 -6.5286 -2.8796 7.2845 1.8699 68.4244 37.3809 13.6318 5.7144 -2.2603 20.7976 -17.7049 8.4561 0.6701 5.6546 -4840.1001 -561.4458 -731.8202 -130.7504 29.5226 -68.1219 -44.0639 41.9125 -30.8082 -951.8795 -1036.8256 -211.0931 -0.3806 -3.3799 -37.9639 0 -696.1618929 4.892E-9 5.924E-5 5.1758544,-0.322023,-4.8538314,-2.1409051,5.4158508,1.3902256 C01 [X(C14H22O2)] -0.4206374 -0.2739072 0.8739553 @ -0.000027368 -0.000048692 -0.000051521 0.000105255 0.000123958 -0.000171803 0.000012643 0.000086336 -0.000082600 -0.000017778 0.000018163 -0.000078497 -0.000001399 -0.000053681 -0.000124955 0.000116948 0.000022636 -0.000007546 0.000099450 -0.000006211 0.000239889 -0.000035096 -0.000168120 -0.000008286 -0.000036662 0.000000066 0.000073184 -0.000054751 -0.000004360 0.000079949 0.000054881 -0.000001023 0.000030440 -0.000044034 0.000003995 -0.000008538 -0.000024074 0.000029912 -0.000065788 -0.000203169 -0.000023559 0.000289516 0.000040299 0.000003350 -0.000010557 -0.000028986 0.000113040 -0.000012689 0.000001233 -0.000003566 0.000007662 0.000021972 0.000016656 -0.000005869 0.000001354 -0.000001110 -0.000008882 0.000017476 -0.000020938 -0.000011271 0.000006713 0.000007629 0.000004745 -0.000015810 -0.000014731 -0.000028058 0.000027561 0.000027443 -0.000006567 -0.000018532 0.000013260 -0.000032262 -0.000002439 -0.000013509 -0.000012313 -0.000020288 -0.000017844 0.000001627 -0.000004335 -0.000003861 -0.000024508 -0.000004806 0.000026320 -0.000024621 0.000021118 0.000006960 -0.000017484 -0.000012897 -0.000027753 -0.000005664 -0.000002935 -0.000007579 0.000011847 0.000011655 -0.000006590 -0.000005757 0.000009077 0.000006789 0.000001938 -0.000012140 0.000014515 0.000009643 -0.000004079 0.000010590 0.000025497 -0.000001000 -0.000046861 0.000022196 0.000012645 -0.000018920 -0.000005594 0.000012299 -0.000042710 0.000013497 200.14859999999993 AuxInfo=1/0/N:16,12,13,11,15,10,9,5,6,4,8,14,7,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4s5;s3s6;s3s4;s5s6;s3;s7;s7;s1s2s8;s1;s15;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000255827 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,12,13,11,15,10,9,5,6,4,8,14,7,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4s5;s3s6;s3s4;s5s6;s3;s7;s7;s1s2s8;s1;s15;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12812.inp" -scrdir="/scratch/" chk=000255827-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 000255827 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000371 0.000107 0.102346 0.028084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.380068e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.0122853157 204 472 204 61 61 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,12,13,11,15,10,9,5,6,4,8,14,7,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4s5;s3s6;s3s4;s5s6;s3;s7;s7;s1s2s8;s1;s15;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335247 0.000000 3.142392 3.750284 0.000000 5.387679 5.180691 2.601722 0.000000 5.266724 5.258112 3.034817 1.555071 0.000000 2.921048 3.806549 1.522743 2.980762 2.567933 0.000000 6.403560 6.477678 3.643994 1.546749 1.544279 3.616827 0.000000 2.416205 2.428849 1.572621 3.061492 3.085462 1.549716 4.215214 0.000000 4.617853 4.737429 1.541510 1.531351 2.669791 2.632145 2.701093 2.625146 0.000000 4.315208 4.882938 2.668567 2.664079 1.531907 1.531443 2.704413 2.659680 3.065289 0.000000 3.114365 4.231461 1.524547 3.946491 4.498974 2.638337 4.904230 2.686487 2.561184 3.959803 0.000000 6.755419 7.293188 3.927600 2.659156 2.657501 3.926258 1.525926 4.889305 3.133921 3.141584 4.847439 0.000000 7.760126 7.546497 5.065876 2.617630 2.616412 5.034648 1.528528 5.465845 3.971506 3.977462 6.352733 2.553825 0.000000 1.410400 1.257661 2.709005 4.507287 4.506154 2.664006 5.695520 1.482230 3.931370 3.908639 3.192115 6.330480 6.918670 0.000000 1.493619 2.746193 4.575446 6.813373 6.702513 4.402268 7.878816 3.786460 6.017322 5.748180 4.326284 8.247160 9.207329 2.462857 0.000000 2.496310 3.301534 5.023691 7.364727 7.550331 5.281198 8.564285 4.505489 6.346362 6.745584 4.416817 8.886833 9.902517 3.222279 1.531943 0.000000 5.915425 5.268294 3.348741 1.097104 2.250660 3.823177 2.236614 3.519631 2.221743 3.538913 4.659017 3.539298 2.712807 4.840095 7.255049 7.735324 0.000000 5.734636 5.384245 3.884396 2.249356 1.096927 3.307545 2.236145 3.548464 3.543824 2.220984 5.396888 3.539729 2.714567 4.833656 7.083804 8.011439 2.481625 0.000000 2.517702 4.031655 2.222573 4.049690 3.544567 1.096481 4.554691 2.227901 3.549893 2.227418 2.771416 4.626811 5.995728 2.807775 3.908404 4.893522 4.916595 4.245618 0.000000 3.349406 2.604005 2.250430 2.662486 2.733900 2.258563 3.915713 1.094670 2.694674 2.813447 3.550781 4.899324 4.943699 2.137994 4.587313 5.284123 2.827633 2.929443 3.130044 0.000000 4.893814 4.654673 2.158269 2.161615 3.521705 3.468829 3.513553 2.996801 1.107066 4.051396 2.839207 4.064627 4.548763 4.072328 6.161058 6.267669 2.346483 4.222251 4.351477 2.928366 0.000000 5.260938 5.698798 2.151039 2.182858 3.233854 3.191482 2.813733 3.541529 1.109255 3.528618 2.685113 2.705264 4.094857 4.796984 6.660932 6.916863 2.962871 4.226242 3.941057 3.758440 1.767889 0.000000 4.433961 4.902288 3.516634 3.516317 2.161078 2.156437 3.514412 3.054599 4.054594 1.106593 4.780575 4.069129 4.553052 4.046924 5.739984 6.918172 4.217960 2.344852 2.571408 3.112415 4.959313 4.612454 0.000000 4.926733 5.832101 3.190290 3.230091 2.186972 2.153859 2.825048 3.559392 3.516976 1.108646 4.232348 2.718759 4.114726 4.760630 6.353338 7.334794 4.224989 2.971590 2.511349 3.854297 4.599820 3.647468 1.769361 0.000000 2.359557 3.968027 2.186616 4.777251 5.080921 2.795825 5.701041 2.841658 3.522655 4.266914 1.101600 5.642499 7.179570 2.888381 3.434733 3.572336 5.493915 5.909818 2.531234 3.869282 3.821873 3.727970 4.902841 4.539749 0.000000 3.595120 4.286407 2.181115 4.284817 5.120400 3.532480 5.424349 3.165815 2.805391 4.823990 1.107324 5.476625 6.768987 3.492940 4.606093 4.359735 4.794244 5.957903 3.782944 3.862351 2.637417 2.965183 5.649518 5.192984 1.789189 0.000000 4.017463 5.315343 2.167612 4.210206 4.758931 3.114450 4.887175 3.574845 2.830860 4.203701 1.107251 4.492343 6.351781 4.227460 5.213123 5.297258 5.043261 5.768066 3.163328 4.394757 3.259314 2.501704 5.125064 4.194942 1.791115 1.787083 0.000000 5.995934 6.822570 3.272809 2.842726 2.836954 3.280691 2.207366 4.400500 2.818508 2.815172 3.995803 1.103771 3.527068 5.755327 7.470143 8.082546 3.879941 3.874495 3.824713 4.650235 3.840045 2.277510 3.832097 2.265881 4.724113 4.733708 3.542794 0.000000 7.393679 8.030275 4.794261 3.553089 3.138232 4.505302 2.175695 5.626910 4.169580 3.464460 5.720903 1.107168 2.810830 7.043676 8.876033 9.634627 4.388346 3.853734 5.083979 5.637369 5.137109 3.778928 4.198421 2.811582 6.411721 6.445194 5.323720 1.782787 0.000000 7.482010 7.962982 4.481412 3.132596 3.548742 4.778335 2.176112 5.602338 3.439134 4.170930 5.219515 1.107198 2.817439 7.034484 8.961217 9.456556 3.846880 4.388511 5.489563 5.590191 4.176449 2.771769 5.137995 3.786615 6.125484 5.690597 4.750875 1.783063 1.786574 0.000000 7.778270 7.245121 5.287528 2.740737 2.741896 5.245971 2.189028 5.408197 4.230322 4.235968 6.672440 3.514292 1.105895 6.785557 9.164820 9.871147 2.445869 2.450859 6.266652 4.694140 4.647173 4.601746 4.652932 4.621402 7.464400 7.010444 6.842611 4.375745 3.825291 3.828399 0.000000 8.434609 8.209660 5.543863 3.105357 3.523297 5.758192 2.186334 6.134660 4.248026 4.856896 6.689349 2.827174 1.107396 7.591437 9.885733 10.453197 3.085705 3.737496 6.724749 5.637334 4.672523 4.184398 5.545397 4.922273 7.614013 6.987900 6.593995 3.848256 3.178505 2.638926 1.786897 0.000000 8.344286 8.262554 5.790988 3.524052 3.102216 5.523769 2.186282 6.146200 4.852455 4.256686 7.079238 2.830509 1.107364 7.587947 9.795824 10.602251 3.734660 3.084357 6.387687 5.673406 5.542224 4.906364 4.678226 4.211671 7.836630 7.607056 7.011340 3.847232 2.635386 3.193776 1.786780 1.789507 0.000000 2.120362 2.426595 5.099897 7.067924 6.875010 4.812727 8.166148 4.013116 6.457700 6.013638 5.108503 8.705426 9.393037 2.583584 1.104290 2.186165 7.390560 7.089328 4.444256 4.604771 6.560893 7.226910 5.848948 6.739429 4.332338 5.348536 6.065070 8.024357 9.311823 9.465696 9.228246 10.127611 9.970652 0.000000 2.054181 3.744548 5.101999 7.406006 7.146462 4.727135 8.322390 4.443993 6.615826 6.009429 4.767753 8.549007 9.698044 3.292728 1.102269 2.197967 7.958781 7.566354 4.004289 5.324385 6.891329 7.156431 5.934182 6.468427 3.757706 5.203329 5.498153 7.704374 9.082352 9.306645 9.735190 10.410543 10.197788 1.809885 0.000000 3.449140 4.105686 6.124906 8.450628 8.596247 6.316046 9.648796 5.549473 7.450605 7.754918 5.492450 9.973525 10.978649 4.198422 2.172038 1.106148 8.796725 9.014617 5.863670 6.289244 7.350170 8.018678 7.851902 8.336980 4.612281 5.409500 6.331009 9.157040 10.700184 10.554432 10.921839 11.545137 11.665806 2.548794 2.539562 0.000000 2.735303 3.989469 4.832296 7.322514 7.593569 5.232095 8.461752 4.665995 6.147332 6.749315 3.924978 8.608884 9.864591 3.625759 2.186533 1.104194 7.789650 8.189406 4.781340 5.558975 6.095728 6.555159 7.058781 7.206295 3.032355 3.853366 4.659737 7.730598 9.370666 9.107438 9.947434 10.345788 10.566683 3.106216 2.554886 1.790249 0.000000 2.802289 2.823281 4.876741 7.026646 7.372123 5.337842 8.348194 4.295966 6.029948 6.777407 4.384083 8.803053 9.605443 3.030103 2.179712 1.102747 7.257465 7.780752 5.173791 4.913563 5.781424 6.684799 7.002554 7.472899 3.763040 4.112604 5.363630 8.086817 9.626573 9.313955 9.492197 10.106508 10.383223 2.507440 3.108926 1.788900 1.796624 0.000000 C14H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,12,13,11,15,10,9,5,6,4,8,14,7,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4s5;s3s6;s3s4;s5s6;s3;s7;s7;s1s2s8;s1;s15;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3564567 0.2487938 0.2398333 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9005 LenP2D= 29520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.60D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.770049963728 -695.903960978717 -0.133911014989 -695.988207516756 -0.084246538039 -695.235234906540 0.752972610216 -696.090740375687 -0.855505469147 -696.149293045563 -0.058552669876 -696.160851725596 -0.011558680033 -696.161324234824 -0.000472509228 -696.161375078326 -0.000050843502 -696.161933267543 -0.000558189217 -696.161934116215 -0.000000848672 -696.161931992163 0.000002124052 -696.161935535132 -0.000003542970 -696.161935661645 -0.000000126513 -696.161935663315 -0.000000001669 -696.161935663843 -0.000000000528 -696.161935663876 -0.000000000033 -696.161935663866 0.000000000009 -696.161935664 18 6.925820914615e+02 -3.928604616346e+03 1.385848303905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943020. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 1.71D+02 4.58D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 2.82D+01 1.40D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 4.44D-02 1.99D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 1.13D-05 3.02D-04. 53 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 9.32D-10 2.17D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 5.97D-14 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.121 -2.973 134.765 -1.106 1.386 128.099 261.489 -19.145 239.459 -8.123 17.033 237.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2498.900S 2018-02-12T23:32:56.000+01:00 -18.79136 -18.74282 -10.01487 -9.94871 -9.92214 -9.91131 -9.90744 -9.90670 -9.89919 -9.89902 -9.89721 -9.89670 -9.88842 -9.88573 -9.88349 -9.88081 -0.98903 -0.91178 -0.80983 -0.77798 -0.69423 -0.67947 -0.66551 -0.63698 -0.62494 -0.61176 -0.58904 -0.55269 -0.52117 -0.48802 -0.47331 -0.45171 -0.43513 -0.43268 -0.41858 -0.40804 -0.39560 -0.39214 -0.38721 -0.37736 -0.36855 -0.35510 -0.35122 -0.34698 -0.34142 -0.33769 -0.33496 -0.33278 -0.33140 -0.32843 -0.32065 -0.31260 -0.29073 -0.28830 -0.27603 -0.24887 -0.24325 -0.23611 -0.22784 -0.21770 -0.20749 -0.03635 0.05911 0.07060 0.07601 0.08484 0.09079 0.09412 0.10102 0.10288 0.10794 0.11131 0.12151 0.12650 0.13140 0.13377 0.14427 0.14551 0.15451 0.15924 0.15944 0.16414 0.16798 0.17656 0.18143 0.18727 0.19432 0.19887 0.20042 0.20445 0.20556 0.20743 0.21182 0.21613 0.22213 0.23239 0.23689 0.24819 0.25276 0.25833 0.25987 0.27149 0.27678 0.28960 0.29360 0.30313 0.31208 0.31890 0.32363 0.33470 0.34239 0.35066 0.35415 0.36974 0.37607 0.37917 0.38875 0.40266 0.40562 0.41085 0.41559 0.42808 0.44412 0.45441 0.46052 0.46689 0.47222 0.47760 0.47941 0.49821 0.51531 0.51835 0.52875 0.53490 0.54421 0.55440 0.55937 0.57533 0.58995 0.60691 0.63613 0.65477 0.70202 0.74490 0.74986 0.79692 0.81315 0.83875 0.85350 0.86869 0.88329 0.89666 0.91338 0.93615 0.94123 0.95919 0.97990 0.98555 0.99258 1.02005 1.02124 1.04463 1.05363 1.07615 1.08262 1.08640 1.09647 1.09895 1.11381 1.11813 1.12852 1.14736 1.17601 1.18515 1.20681 1.22671 1.23994 1.24301 1.25881 1.27934 1.30544 1.31296 1.36030 1.43234 1.45902 1.49279 1.68939 1.76497 22.35066 22.48129 22.49698 22.53134 22.59341 22.61838 22.63515 22.64068 22.65127 22.66861 22.67195 22.69073 22.70353 22.71137 41.52152 41.57475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.297425 -0.262872 0.342994 -0.242096 -0.231489 -0.225129 0.307994 -0.363265 -0.520939 -0.489231 -0.784905 -0.787003 -0.754498 0.247077 -0.257581 -0.668125 0.236613 0.238337 0.262776 0.283967 0.214753 0.209934 0.212574 0.211709 0.254617 0.210871 0.208582 0.225728 0.217131 0.216746 0.214409 0.213994 0.214076 0.234889 0.215974 0.214953 0.220437 0.253425 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 O O C C C C C C C C C C C C C C -0.297425 -0.262872 0.342994 -0.005483 0.006848 0.037647 0.307994 -0.079298 -0.096252 -0.064949 -0.110837 -0.127398 -0.112020 0.247077 0.193283 0.020690 0.00000 -4.27620295e-01 7.18078390e-01 5.63239400e-01 1.95120893e+02 -2.97316228e+00 1.34764951e+02 -1.10614245e+00 1.38580177e+00 1.28098843e+02 -11.2673 -0.0006 -0.0005 -0.0004 2.9513 18.7093 34.7955 43.6257 54.8511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3217 42.8869 54.3294 84.6569 107.4613 142.4277 150.8865 171.3454 178.6133 189.2255 206.5011 222.9688 238.7656 277.9592 287.0808 310.8928 322.1713 346.0082 382.3233 405.7486 431.1833 442.3978 470.4072 483.9206 522.6066 609.7973 667.8867 680.3070 694.6620 721.8279 742.0438 755.8330 790.2233 810.1837 827.7500 877.3586 920.8799 938.8164 944.5678 948.8437 958.3539 966.4187 992.7550 1010.2401 1021.3456 1037.3064 1043.4343 1065.0400 1084.0554 1092.3867 1095.4701 1118.6651 1145.6816 1150.8796 1163.5322 1188.7780 1201.8764 1215.2011 1229.7634 1245.6293 1274.4211 1279.4661 1290.1930 1316.1602 1317.6536 1336.1831 1348.7830 1355.1751 1385.8383 1388.5619 1390.9807 1395.2942 1415.3572 1426.9030 1454.2330 1456.5290 1461.9938 1464.5886 1469.4959 1471.2325 1479.9141 1482.8718 1486.6885 1487.7371 1493.9164 1621.3716 2961.2555 2964.9845 2969.4929 2970.6637 2976.3004 2990.1741 3018.5802 3024.8825 3026.2044 3048.0257 3048.1197 3051.6178 3063.1854 3078.6413 3083.4445 3090.2817 3090.8236 3100.1765 3106.8889 3115.5416 3121.0280 3142.0219 3.2281 3.1367 3.4217 5.2125 2.9700 2.9106 2.0746 1.3080 2.1154 1.5188 1.6177 1.2608 1.6200 1.7953 2.1267 2.6045 2.6272 2.5141 2.4088 3.3480 3.5026 2.2776 4.3809 3.4788 4.3386 4.6531 3.9433 3.2191 3.8559 2.7703 3.2687 3.9444 2.7438 1.3730 3.1761 2.4297 2.2024 1.8164 1.5403 1.4608 2.0474 1.5787 1.4507 1.7160 3.1279 1.6487 1.6030 1.3709 1.4558 1.7540 1.9897 1.9778 2.0756 1.6897 2.9574 1.6980 1.8738 1.8848 1.3453 1.4590 1.5135 1.1930 1.5536 1.8092 1.3896 1.7831 1.6280 1.3121 1.2892 1.2307 1.2379 1.4418 2.1318 2.4401 1.0951 1.0679 1.0451 1.0634 1.0687 1.0598 1.0890 1.1348 1.1201 1.0724 1.0548 9.0606 1.0358 1.0561 1.0381 1.0445 1.0602 1.0361 1.0978 1.0987 1.0592 1.0988 1.0987 1.0983 1.0989 1.0970 1.0981 1.1028 1.0885 1.0968 1.0917 1.1054 1.0896 1.0870 0.0021 0.0034 0.0060 0.0220 0.0202 0.0348 0.0278 0.0226 0.0398 0.0320 0.0406 0.0369 0.0544 0.0817 0.1033 0.1483 0.1607 0.1773 0.2074 0.3247 0.3837 0.2626 0.5712 0.4800 0.6981 1.0194 1.0364 0.8778 1.0963 0.8504 1.0604 1.3277 1.0095 0.5310 1.2822 1.1019 1.1004 0.9432 0.8097 0.7749 1.1079 0.8687 0.8424 1.0319 1.9224 1.0452 1.0283 0.9162 1.0080 1.2332 1.4068 1.4583 1.6052 1.3186 2.3589 1.4138 1.5948 1.6399 1.1987 1.3338 1.4483 1.1507 1.5237 1.8466 1.4215 1.8756 1.7450 1.4198 1.4588 1.3981 1.4112 1.6538 2.5162 2.9272 1.3646 1.3348 1.3161 1.3440 1.3597 1.3516 1.4053 1.4701 1.4586 1.3985 1.3870 14.0336 5.3514 5.4701 5.3933 5.4310 5.5333 5.4581 5.8938 5.9229 5.7152 6.0144 6.0143 6.0259 6.0751 6.1258 6.1514 6.2052 6.1265 6.2107 6.2088 6.3219 6.2532 6.3226 0.0418 0.3297 1.1411 1.1494 0.2429 0.7007 0.4803 0.0759 0.5518 0.8923 1.4024 1.4697 0.5057 0.4062 0.2998 9.9328 1.6525 0.9559 1.0944 4.2467 3.1892 2.9792 9.3936 2.1640 2.9466 3.8630 3.7019 1.2458 2.1519 3.3773 13.6960 0.3250 6.0150 4.7166 16.9752 10.4633 13.2966 13.9946 3.0856 15.3557 6.4939 0.5057 5.9813 3.9826 146.6951 14.8310 35.1947 9.3831 9.8241 44.6434 7.9824 4.4779 6.9850 36.2447 3.1487 13.9394 168.7443 62.9137 8.5726 35.5569 21.8364 12.0905 1.2328 0.3066 0.7292 6.9610 0.8970 5.9501 22.2477 22.6252 13.8092 8.0503 0.2499 16.1433 22.0219 5.5623 15.4317 0.7193 9.5947 18.5842 21.0938 9.9562 0.5249 6.6477 1.6871 293.4484 52.2426 8.1205 18.6372 97.2505 49.7314 22.0149 16.4331 19.7673 39.1201 14.4886 24.5200 59.0916 31.3722 42.5110 40.1776 5.1821 14.8434 8.2565 43.6110 31.7477 6.7628 3.7259 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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