Gaussian 09 GINC-KIMIK2025 CBGUSER 000090899 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,11,12,9,8,13,7,6,10,14,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:35OO1CCCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s4;s3;s5;s5;s10;s2s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12001.inp" -scrdir="/scratch/" chk=000090899.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000090899 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 16 16 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 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 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 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 3 4 14 4 5 10 6 9 7 11 12 8 16 17 8 18 19 20 21 22 23 24 13 25 26 27 28 29 30 31 14 32 15 33 34 35 1.4435 1.4268 1.229 1.5091 1.5193 1.4701 1.492 1.4981 1.5505 1.5413 1.5432 1.5266 1.0965 1.0972 1.5283 1.0987 1.0972 1.0958 1.0961 1.095 1.0951 1.0955 1.3392 1.0874 1.0948 1.0959 1.096 1.0975 1.0957 1.0966 1.4888 1.0842 1.5063 1.0935 1.093 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 1 1 3 3 6 3 3 3 7 7 11 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 4 4 4 22 22 23 3 3 13 5 5 5 26 26 27 5 5 5 29 29 30 10 10 14 2 2 13 14 14 14 33 33 34 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 10 5 10 10 6 9 6 9 9 7 11 12 11 12 12 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 13 15 15 33 34 35 34 35 35 114.9137 117.6675 121.443 116.4412 115.9058 115.0162 111.5769 121.1726 120.6128 115.267 111.2847 110.3481 108.9611 110.5468 107.9003 107.6849 112.9799 110.2497 108.7196 109.026 108.8273 106.8435 113.234 109.7039 110.0578 107.9566 109.3768 106.2545 110.6748 110.2373 109.2092 110.2417 109.7026 106.687 110.1318 113.1424 110.5089 108.2455 107.849 106.7654 123.8131 116.1984 119.988 112.0199 111.3205 111.1046 107.0957 107.4475 107.622 110.1176 113.0358 112.0697 105.9758 106.6434 108.627 120.6597 121.2928 118.0475 122.1511 120.9523 116.8959 109.1031 109.1895 111.5415 110.0599 108.0874 108.8469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 1 1 1 4 4 4 10 10 10 1 1 4 4 5 5 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 6 6 6 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 25 25 10 10 32 32 2 2 2 13 13 13 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 14 14 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 6 9 6 9 7 11 12 7 11 12 7 11 12 13 25 13 25 13 25 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 8 18 19 8 18 19 8 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 14 32 14 32 2 15 2 15 33 34 35 33 34 35 0.7976 160.4524 -150.3636 9.2911 -79.1267 43.981 162.0158 -13.0663 110.0414 -131.9238 138.2394 -98.6528 19.3819 -51.5812 128.1618 -117.2317 62.5114 89.9936 -90.2634 48.6799 -73.5872 169.5979 -18.6513 -140.9184 102.2667 -179.3294 58.4035 -58.4113 -149.8297 -28.5428 91.114 -84.2157 37.0711 156.728 76.5794 -162.1337 -42.4769 44.0651 -76.6066 166.8249 -78.9288 160.3995 43.831 163.5558 42.8841 -73.6844 -62.6826 57.2013 177.1339 60.8541 -179.262 -59.3294 178.5018 -61.6143 58.3183 174.4123 -67.2761 55.8801 53.4599 171.7714 -65.0723 -65.8878 52.4238 175.58 48.7009 -73.5243 169.5695 171.6506 49.4253 -67.4809 -72.1559 165.6188 48.7126 -63.8024 58.4203 175.6222 57.8545 -179.9227 -62.7208 173.0612 -64.7161 52.4859 179.9329 -0.0332 0.1991 -179.767 -0.3272 179.9518 179.6399 -0.081 51.8757 -68.4479 171.2131 -128.3997 111.2766 -9.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7990 LenP2D= 26757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.12D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00118 0.00226 0.00302 0.00412 0.00467 0.00745 0.00920 0.01306 0.01876 0.01933 0.01942 0.02178 0.02819 0.02937 0.03302 0.03602 0.04209 0.04448 0.04782 0.05004 0.05224 0.05453 0.05528 0.05625 0.05680 0.05715 0.05810 0.05986 0.06427 0.06898 0.07276 0.07387 0.07826 0.08470 0.08621 0.08763 0.10423 0.11828 0.13038 0.14275 0.15601 0.15950 0.15979 0.15993 0.15996 0.16002 0.16004 0.16035 0.16068 0.16101 0.16177 0.16206 0.16257 0.16369 0.16926 0.17661 0.19108 0.20066 0.21956 0.22094 0.23808 0.24973 0.25250 0.26045 0.26560 0.28332 0.28631 0.28714 0.28869 0.30338 0.31934 0.32145 0.32900 0.33041 0.33840 0.33944 0.33988 0.34009 0.34043 0.34072 0.34090 0.34128 0.34143 0.34148 0.34165 0.34213 0.34235 0.34248 0.34308 0.34389 0.34414 0.34670 0.34892 0.35511 0.35984 0.37974 0.57831 0.90068 RFO step: Lambda=-9.50439678D-08. 1 2 0.00088619 0.00000092 0.00000088 0.00000005 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.87624 2.86846 2.39729 2.90183 2.96039 2.81888 2.88592 2.87003 2.94971 2.93750 2.93803 2.91048 2.09436 2.09639 2.91041 2.09804 2.09295 2.08871 2.09081 2.09010 2.08007 2.08944 2.57740 2.07664 2.08415 2.08893 2.08997 2.08970 2.08721 2.09106 2.82167 2.07315 2.88042 2.07975 2.09184 2.09185 1.99685 1.97467 2.11827 2.08150 2.01761 1.97487 2.00747 2.08309 2.12613 2.00444 1.95585 1.86987 1.93946 1.92531 1.87374 1.89946 1.96634 1.88424 1.89371 1.93182 1.91947 1.86492 1.99740 1.90030 1.88314 1.88828 1.92951 1.86031 1.91256 1.90998 1.91423 1.92914 1.92123 1.87637 1.92680 1.95483 1.91419 1.89357 1.88119 1.89141 2.17828 2.05555 2.04924 1.93730 1.93734 1.91966 1.88054 1.90069 1.88695 1.90196 1.95873 1.95410 1.87806 1.87596 1.89173 2.12098 2.08997 2.07221 2.13398 2.12088 2.02833 1.92516 1.92713 1.92478 1.91124 1.91080 1.86373 -0.00851 2.72091 -2.75159 -0.02218 -1.28234 0.83170 2.90453 -0.09654 2.01749 -2.19286 2.66024 -1.50891 0.56393 -0.18333 2.97499 -1.35055 1.80778 2.16725 -0.95761 0.74414 -1.39440 2.87369 -0.42894 -2.56748 1.70062 3.09719 0.95865 -1.05644 -2.93013 -0.81802 1.28271 -1.73173 0.38039 2.48111 1.01488 3.12699 -1.05546 0.65386 -1.46125 2.80942 -1.42788 2.74019 0.72768 2.78807 0.67295 -1.33956 -1.12197 0.96907 3.05657 1.01125 3.10229 -1.09339 3.06267 -1.12947 0.95804 3.04038 -1.16448 0.96754 0.89602 2.97434 -1.17682 -1.18784 0.89047 3.02250 0.96318 -1.15476 3.07403 3.07477 0.95683 -1.09757 -1.15176 3.01349 0.95909 -1.11400 0.99235 3.06257 1.00772 3.11407 -1.09889 3.03873 -1.13810 0.93212 -3.12572 0.00811 -0.00080 3.13302 -0.02873 3.11026 3.12055 -0.02364 -0.00549 -2.12033 2.10726 3.13868 1.02384 -1.03176 0.00012 -0.00001 -0.00008 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00038 -0.00036 0.00009 -0.00006 0.00012 -0.00008 0.00011 0.00010 -0.00006 0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 0.00001 -0.00005 0.00002 0.00001 0.00005 0.00001 0.00028 0.00002 -0.00010 -0.00013 -0.00007 0.00009 -0.00008 0.00007 -0.00003 0.00002 0.00000 -0.00012 0.00001 -0.00002 0.00009 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00005 -0.00003 0.00003 -0.00002 0.00001 -0.00003 -0.00008 -0.00007 0.00009 -0.00003 0.00005 0.00004 0.00009 0.00008 -0.00017 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00004 -0.00010 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-0.00010 0.00016 0.00023 0.00020 0.00004 0.00011 0.00008 0.00020 0.00014 0.00010 0.00026 0.00020 0.00016 0.00029 0.00023 0.00019 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00026 -0.00029 -0.00022 -0.00035 -0.00038 -0.00030 -0.00030 -0.00033 -0.00025 -0.00014 -0.00015 -0.00013 -0.00019 -0.00020 -0.00017 -0.00022 -0.00023 -0.00020 0.00004 0.00009 0.00006 0.00010 0.00015 0.00012 0.00008 0.00013 0.00010 -0.00009 -0.00015 -0.00005 -0.00011 0.00028 0.00033 0.00034 0.00038 -0.00033 -0.00055 -0.00028 -0.00038 -0.00059 -0.00032 0.00086 -0.00060 0.00000 -0.00005 -0.00010 -0.00009 0.00011 0.00008 -0.00003 -0.00008 0.00006 -0.00005 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00001 0.00005 -0.00003 -0.00008 -0.00031 0.00000 0.00007 0.00022 -0.00001 0.00029 0.00006 -0.00005 -0.00027 -0.00004 0.00006 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00011 0.00006 -0.00011 0.00011 0.00005 -0.00003 0.00001 0.00003 0.00005 -0.00006 -0.00001 0.00008 0.00000 -0.00001 -0.00005 0.00002 -0.00005 0.00001 0.00002 0.00000 -0.00007 0.00002 0.00002 0.00020 -0.00006 -0.00013 0.00005 0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00006 0.00003 -0.00007 -0.00006 0.00000 -0.00006 0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00005 -0.00018 0.00025 -0.00005 0.00016 -0.00014 0.00048 -0.00032 -0.00042 -0.00123 -0.00025 -0.00021 -0.00021 -0.00077 -0.00073 -0.00072 0.00007 0.00011 0.00012 0.00028 0.00023 0.00086 0.00081 0.00006 0.00000 0.00065 0.00087 0.00084 0.00009 0.00031 0.00028 0.00080 0.00102 0.00099 0.00197 0.00190 0.00193 0.00266 0.00259 0.00263 0.00196 0.00189 0.00193 0.00054 0.00048 0.00046 0.00047 0.00042 0.00040 0.00046 0.00041 0.00039 -0.00004 -0.00006 -0.00003 -0.00004 -0.00006 -0.00003 -0.00002 -0.00004 -0.00001 -0.00009 -0.00012 -0.00005 -0.00002 -0.00005 0.00002 -0.00004 -0.00008 0.00000 -0.00031 -0.00031 -0.00024 -0.00054 -0.00053 -0.00046 -0.00047 -0.00047 -0.00040 -0.00005 -0.00003 -0.00011 -0.00002 0.00001 -0.00007 -0.00003 0.00000 -0.00008 -0.00001 -0.00016 0.00004 -0.00010 0.00009 0.00038 0.00023 0.00052 0.00232 0.00253 0.00266 0.00204 0.00225 0.00237 2.87711 2.86786 2.39729 2.90178 2.96029 2.81879 2.88604 2.87011 2.94968 2.93742 2.93808 2.91043 2.09435 2.09636 2.91038 2.09803 2.09294 2.08872 2.09081 2.09009 2.08005 2.08943 2.57740 2.07663 2.08416 2.08892 2.08997 2.08971 2.08720 2.09105 2.82167 2.07315 2.88032 2.07974 2.09189 2.09182 1.99676 1.97436 2.11826 2.08157 2.01784 1.97486 2.00776 2.08315 2.12608 2.00417 1.95581 1.86993 1.93942 1.92533 1.87375 1.89945 1.96634 1.88413 1.89377 1.93171 1.91958 1.86497 1.99737 1.90031 1.88317 1.88833 1.92945 1.86031 1.91264 1.90998 1.91423 1.92909 1.92125 1.87631 1.92681 1.95485 1.91419 1.89349 1.88122 1.89143 2.17847 2.05549 2.04911 1.93735 1.93735 1.91964 1.88050 1.90066 1.88697 1.90198 1.95880 1.95414 1.87799 1.87590 1.89173 2.12092 2.08997 2.07226 2.13398 2.12087 2.02834 1.92511 1.92695 1.92504 1.91119 1.91096 1.86359 -0.00803 2.72058 -2.75201 -0.02340 -1.28259 0.83149 2.90433 -0.09731 2.01676 -2.19358 2.66031 -1.50880 0.56404 -0.18305 2.97522 -1.34968 1.80858 2.16731 -0.95761 0.74479 -1.39353 2.87454 -0.42884 -2.56717 1.70090 3.09799 0.95967 -1.05545 -2.92817 -0.81613 1.28464 -1.72906 0.38298 2.48374 1.01685 3.12889 -1.05353 0.65440 -1.46077 2.80989 -1.42741 2.74060 0.72808 2.78853 0.67336 -1.33917 -1.12202 0.96901 3.05654 1.01121 3.10224 -1.09342 3.06265 -1.12951 0.95802 3.04029 -1.16461 0.96749 0.89601 2.97429 -1.17679 -1.18789 0.89040 3.02250 0.96287 -1.15507 3.07379 3.07423 0.95630 -1.09803 -1.15223 3.01302 0.95869 -1.11405 0.99233 3.06246 1.00770 3.11408 -1.09896 3.03870 -1.13810 0.93203 -3.12573 0.00795 -0.00076 3.13292 -0.02864 3.11064 3.12078 -0.02312 -0.00317 -2.11779 2.10992 3.14072 1.02609 -1.02938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000015 0.005021 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.896183e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 3 4 14 4 5 10 6 9 7 11 12 8 16 17 8 18 19 20 21 22 23 24 13 25 26 27 28 29 30 31 14 32 15 33 34 35 1.522 1.5179 1.2686 1.5356 1.5666 1.4917 1.5272 1.5188 1.5609 1.5545 1.5547 1.5402 1.1083 1.1094 1.5401 1.1102 1.1075 1.1053 1.1064 1.106 1.1007 1.1057 1.3639 1.0989 1.1029 1.1054 1.106 1.1058 1.1045 1.1065 1.4932 1.0971 1.5243 1.1006 1.107 1.107 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 5 1 1 3 3 6 3 3 3 7 7 11 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 4 4 4 22 22 23 3 3 13 5 5 5 26 26 27 5 5 5 29 29 30 10 10 14 2 2 13 14 14 14 33 33 34 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 10 5 10 10 6 9 6 9 9 7 11 12 11 12 12 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 13 15 15 33 34 35 34 35 35 114.4109 113.1403 121.3677 119.261 115.6008 113.1517 115.0194 119.352 121.8181 114.846 112.0619 107.1355 111.123 110.312 107.3573 108.8309 112.6631 107.9588 108.5013 110.6851 109.9773 106.8521 114.4425 108.8789 107.896 108.1906 110.5525 106.5882 109.5814 109.434 109.6776 110.5316 110.0783 107.5078 110.3973 112.0035 109.6748 108.4935 107.7845 108.3701 124.8062 117.7745 117.4127 110.9993 111.0016 109.9882 107.7472 108.9012 108.1143 108.9745 112.2272 111.9619 107.6051 107.4844 108.3882 121.5233 119.7463 118.729 122.268 121.5173 116.2146 110.3034 110.4161 110.2819 109.5057 109.4805 106.7837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 5 5 10 10 1 1 1 4 4 4 10 10 10 1 1 4 4 5 5 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 6 6 6 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 25 25 10 10 32 32 2 2 2 13 13 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 14 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 6 9 6 9 7 11 12 7 11 12 7 11 12 13 25 13 25 13 25 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 8 18 19 8 18 19 8 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 14 32 14 32 2 15 2 15 33 34 35 33 34 -0.4874 155.8965 -157.6547 -1.2707 -73.4726 47.6529 166.4175 -5.5316 115.5939 -125.6415 152.4205 -86.454 32.3107 -10.5041 170.4545 -77.3805 103.578 124.1746 -54.8669 42.6359 -79.8935 164.6505 -24.5762 -147.1056 97.4383 177.4559 54.9265 -60.5295 -167.8843 -46.8692 73.4937 -99.2206 21.7945 142.1574 58.1485 179.1636 -60.4735 37.4636 -83.7236 160.9681 -81.8117 157.0011 41.6928 159.7446 38.5574 -76.7509 -64.2843 55.5235 175.1288 57.9405 177.7484 -62.6464 175.4783 -64.7139 54.8914 174.2011 -66.72 55.436 51.3384 170.4173 -67.4266 -68.0584 51.0205 173.1765 55.1862 -66.1627 176.1291 176.1711 54.8222 -62.886 -65.9908 172.6603 54.9521 -63.8275 56.8576 175.4724 57.7382 178.4232 -62.9619 174.1064 -65.2085 53.4063 -179.0906 0.4644 -0.046 179.509 -1.6463 178.2047 178.7943 -1.3547 -0.3148 -121.4859 120.7368 179.833 58.6619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,11,12,9,8,13,7,6,10,14,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:35OO1CCCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s4;s3;s5;s5;s10;s2s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.135096 0.000000 1.443518 4.297867 0.000000 1.426820 5.142901 1.509113 0.000000 2.497970 5.148713 1.519325 2.641568 0.000000 2.462202 6.515095 2.614295 1.492027 3.074082 0.000000 3.213265 6.401956 2.534295 2.890403 1.550498 2.512719 0.000000 2.913933 7.117523 2.904447 2.516981 2.570865 1.526612 1.528308 0.000000 2.419123 4.905959 2.612308 1.498072 3.985424 2.525562 4.306406 3.880407 0.000000 2.493106 2.827918 1.470070 2.532634 2.533983 3.860508 3.756126 4.329691 2.934296 0.000000 2.858841 5.859986 2.512445 3.619524 1.541270 4.024669 2.541066 3.245948 4.973175 3.418846 0.000000 3.793364 4.650649 2.492695 3.766105 1.543214 4.302626 2.501286 3.871641 4.860482 2.707253 2.490406 0.000000 3.071053 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2.651566 4.175836 5.885498 3.967788 2.818794 1.105824 5.132620 5.976025 7.328460 5.933134 4.950740 2.663542 2.575258 4.607363 4.772743 6.020293 6.082498 6.791651 3.702777 3.795739 3.270696 2.562286 0.000000 4.228823 4.157229 2.904593 4.343785 2.221782 5.079453 3.494838 4.783182 5.309271 2.691832 2.727563 1.104505 3.671972 4.301253 5.645532 6.106479 5.291690 3.647731 3.800667 5.056777 5.650492 5.567938 5.187893 6.287492 2.326137 3.780822 2.569662 2.954764 1.783706 0.000000 4.296936 4.807669 2.811354 3.789135 2.220011 4.218504 2.832756 4.121588 4.674755 2.987543 3.509781 1.106540 4.300113 5.060277 6.539939 5.316280 4.084079 2.451397 3.381904 4.764326 4.825409 4.614238 4.817002 5.695246 2.450674 4.381524 3.802581 3.781500 1.783971 1.793165 0.000000 2.519129 3.378970 2.773096 3.390108 3.993401 4.831082 5.250241 5.325269 3.534009 2.132739 4.015844 4.709713 1.097064 2.237822 2.724278 5.226559 5.525632 5.797606 6.010214 5.072490 6.419211 4.440289 2.833204 4.020488 3.089556 4.056979 3.445965 5.067012 5.699152 4.389854 5.047930 0.000000 6.256325 2.569778 6.008970 6.765485 7.031641 8.285780 8.480154 8.884380 6.430723 4.651291 7.082710 7.016930 3.494016 2.167658 1.100557 8.758714 8.717931 8.789381 9.194775 8.775405 9.977552 6.975207 5.380158 7.000446 4.783708 7.450867 6.189410 7.914690 7.983400 6.239264 7.149942 3.799819 0.000000 5.132402 3.168744 5.250869 5.694069 6.512424 7.203692 7.824526 7.932756 5.221526 4.139416 6.588640 6.872786 2.833721 2.173904 1.106955 7.497178 7.732866 8.213777 8.624706 7.744865 9.009534 5.914218 4.175251 5.587812 4.620406 6.721961 5.833144 7.566047 7.905666 6.312493 7.018199 2.718885 1.802813 0.000000 5.210843 3.163257 5.232506 6.071913 6.161627 7.536803 7.620915 7.936839 6.032936 4.123997 5.895472 6.420450 2.834953 2.172201 1.106958 7.962043 8.162028 8.134431 8.239098 7.640559 9.042080 6.799773 5.102621 6.514420 4.593269 6.116160 4.950707 6.737223 7.330982 5.681396 6.799359 2.737702 1.802535 1.777181 0.000000 0.9873001 0.3746762 0.3195834 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7965 LenP2D= 26566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.37D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.501473080163 -656.640912067745 -0.139438987582 -656.786139497591 -0.145227429847 -654.169199639626 2.616939857965 -656.583933311363 -2.414733671737 -656.873539737673 -0.289606426310 -656.884661146522 -0.011121408849 -656.886806436216 -0.002145289695 -656.887148314852 -0.000341878636 -656.887150547774 -0.000002232922 -656.887437442904 -0.000286895130 -656.887437993123 -0.000000550218 -656.887438011431 -0.000000018308 -656.887438210475 -0.000000199044 -656.887438220906 -0.000000010431 -656.887438221654 -0.000000000748 -656.887438221912 -0.000000000258 -656.887438221927 -0.000000000015 -656.887438221914 0.000000000012 -656.887438222 19 6.546581417035e+02 -3.661106349744e+03 1.284164061831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.85311358e-01 -3.26152071e-01 2.26414266e-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 8 8 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 -0.006105405 -0.008822908 0.074495357 -0.010667324 0.014668851 -0.052450731 0.002561343 -0.001025922 -0.023829670 0.005734071 0.020311246 -0.020012537 0.005315934 -0.020643982 -0.009978546 0.012617264 -0.003044534 -0.004960065 0.001638569 0.001881112 0.002391081 0.003006835 -0.002868227 0.000691607 -0.004316108 0.009378018 -0.011227265 0.005163826 0.004099578 -0.001457708 0.000952710 0.002998389 0.005108372 0.002510097 -0.007893055 -0.004461833 -0.017768429 -0.000504229 0.004564744 0.012215346 -0.011107597 0.040430901 0.002147684 -0.006343423 0.006014728 0.000686935 0.007071738 0.004116041 0.000993738 0.003211265 -0.007113608 -0.002087835 0.001185359 -0.007222945 0.000257513 -0.007228821 0.001416061 -0.000634844 -0.000715706 0.006631338 0.006641510 -0.000034392 -0.001873537 -0.001408796 0.004415754 -0.007401752 -0.004338091 -0.003690002 0.001438892 0.004935835 0.004467899 0.001904032 -0.005308883 0.000185170 -0.007848338 0.002661765 0.004403113 0.003356936 -0.006398537 -0.000619479 0.001850393 0.001824838 -0.005796215 -0.003505833 0.005170398 -0.004598160 -0.000698170 -0.004908991 0.001416119 0.002065038 -0.001441198 0.003079680 -0.005102050 0.001933124 -0.000315282 0.007904239 -0.007734102 -0.001013642 -0.002843334 -0.006702315 0.004703113 0.000895684 0.000851521 -0.001210827 0.006712478 0.074495357 0.011852946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.911304179742 -656.911325542704 -0.000021362962 -656.911324715841 0.000000826862 -656.911325649007 -0.000000933166 -656.911325657664 -0.000000008657 -656.911325659230 -0.000000001566 -656.911325659661 -0.000000000431 -656.911325659650 0.000000000011 -656.911325659640 0.000000000010 -656.911325660 9 6.535433674679e+02 -3.624303889050e+03 1.266506183340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 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 -18.764908 -18.745612 -9.984335 -9.966436 -9.964669 -9.924626 -9.921824 -9.908049 -9.903178 -9.895032 -9.894382 -9.893847 -9.892756 -9.887869 -9.879182 -0.958463 -0.938337 -0.754981 -0.729815 -0.712852 -0.679172 -0.667376 -0.618763 -0.616167 -0.610562 -0.562842 -0.525450 -0.512827 -0.471935 -0.465795 -0.437023 -0.421817 -0.411835 -0.401574 -0.399670 -0.390658 -0.386905 -0.380814 -0.369918 -0.363023 -0.357298 -0.349152 -0.337585 -0.331585 -0.327425 -0.320377 -0.314311 -0.312718 -0.308486 -0.306074 -0.286800 -0.278974 -0.273570 -0.262339 -0.227308 -0.213911 -0.195561 -0.094645 0.009590 0.042792 0.048075 0.080467 0.089635 0.095131 0.097516 0.111545 0.112001 0.120088 0.126232 0.129429 0.134808 0.137746 0.141739 0.146933 0.152374 0.161612 0.163406 0.167635 0.172367 0.178208 0.181141 0.184381 0.188397 0.194146 0.197282 0.205400 0.212261 0.216499 0.227234 0.229144 0.237026 0.251881 0.254330 0.257452 0.260075 0.273392 0.279507 0.285442 0.298891 0.308804 0.321790 0.329213 0.339487 0.346369 0.348572 0.360739 0.368947 0.375841 0.382255 0.392846 0.399969 0.415558 0.419274 0.426298 0.435501 0.444709 0.451971 0.465341 0.469911 0.486867 0.489791 0.510565 0.517749 0.530910 0.541859 0.561974 0.576291 0.599672 0.627888 0.635797 0.648365 0.674153 0.698685 0.733493 0.763312 0.775704 0.797193 0.807730 0.816083 0.843018 0.878981 0.885484 0.906254 0.917859 0.927690 0.943229 0.973986 0.993747 1.006996 1.042146 1.050309 1.061172 1.076145 1.079496 1.102544 1.115941 1.132251 1.148799 1.153770 1.175520 1.176664 1.186719 1.194984 1.204343 1.237495 1.261623 1.283992 1.294226 1.321926 1.369786 1.391354 1.431830 1.477160 1.649463 1.720106 22.364273 22.461407 22.552348 22.572658 22.595403 22.619760 22.635868 22.652058 22.658725 22.672902 22.693490 22.714614 22.748615 41.539156 41.556553 29.117232 29.117528 15.957620 15.957997 15.956470 15.959814 15.953043 15.953803 15.956440 15.954755 15.957271 15.957426 15.954982 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2.607580 2.243458 2.147793 2.086849 1.993571 1.999857 2.076401 2.228376 1.998678 2.203886 2.499468 2.474824 2.288022 2.322597 2.672697 2.627607 2.946482 3.074927 2.977565 2.780779 3.021875 3.052324 3.004106 3.020513 2.973213 2.972705 2.538653 2.836277 2.672043 2.754308 2.698730 2.661269 2.733840 2.680634 2.645244 2.719891 2.696645 2.886154 2.736524 2.918475 2.669179 2.830330 2.664202 2.716130 2.895633 2.904119 3.085329 2.930234 3.007345 5.086115 5.375358 57.416842 57.419168 57.401653 57.407171 57.411575 57.386238 57.399110 57.383553 57.400984 57.387178 57.385617 57.383360 57.402729 105.845763 105.843524 6.535433674679D+02 PT4362.800S 2017-06-20T09:34:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 -0.266693 -0.203678 0.079852 0.352378 0.295553 -0.492416 -0.458493 -0.453980 -0.786813 -0.205013 -0.774193 -0.756252 -0.349890 0.186256 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13269 0.85895 0.96893 0.98722 1.28913 1.08517 0.94339 0.44932 0.31099 0.29493 1.13255 0.85916 0.97680 0.86635 1.32581 0.96649 1.07001 0.44402 0.34995 0.24655 1.17446 0.81369 0.74767 0.61118 0.91265 0.88622 0.72598 0.00861 -0.05866 0.04152 1.17451 0.81380 0.75960 0.49174 0.90835 0.87427 0.71754 -0.02872 -0.10712 0.06091 1.17440 0.81391 0.72402 0.52616 0.85750 0.83547 0.86453 0.00363 -0.02361 -0.03973 1.17428 0.81416 0.72530 0.63146 0.85494 0.89962 0.91768 0.08556 0.14121 0.21757 1.17431 0.81416 0.72203 0.65150 0.86014 0.89732 0.89808 0.10208 0.14914 0.17311 1.17427 0.81421 0.72124 0.64291 0.90138 0.84706 0.91709 0.17256 0.06622 0.17632 1.17419 0.81425 0.72334 0.72730 0.93024 0.88182 0.92230 0.21803 0.16555 0.21091 1.17445 0.81381 0.75973 0.56714 0.91548 0.72665 0.93904 0.00494 0.19696 0.12452 1.17426 0.81426 0.72431 0.70660 0.92442 0.89524 0.88458 0.25269 0.20776 0.16618 1.17426 0.81422 0.72338 0.72694 0.92050 0.90160 0.88124 0.23013 0.22720 0.17656 1.17441 0.81398 0.75371 0.55547 0.89798 0.78149 0.93035 0.00918 0.25282 0.14677 1.17467 0.81394 0.79343 0.34473 0.92615 0.67372 0.84720 0.06544 0.16146 0.00854 1.17421 0.81427 0.72745 0.71910 0.91202 0.91601 0.90629 0.20840 0.20843 0.19670 0.51149 0.27312 0.51076 0.28439 0.51472 0.28592 0.51425 0.28137 0.51155 0.26135 0.51416 0.28299 0.50768 0.27521 0.50897 0.23792 0.50770 0.26869 0.50929 0.20440 0.51010 0.24335 0.51128 0.26303 0.51131 0.27898 0.51101 0.26503 0.51148 0.24999 0.51147 0.27502 0.50887 0.22228 0.50642 0.24075 0.50402 0.26156 0.50381 0.25913 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 O O 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 -0.320719 -0.237700 0.136675 0.335110 0.263714 -0.461761 -0.441870 -0.433277 -0.767947 -0.222729 -0.750299 -0.776027 -0.316156 0.190706 -0.782877 0.215384 0.204857 0.199359 0.204378 0.227105 0.202845 0.217115 0.253103 0.223611 0.286306 0.246542 0.225690 0.209709 0.223961 0.238526 0.213507 0.268843 0.252837 0.234417 0.237062 0.00000 1.04989818e+00 3.46822290e-01 2.04010088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6686 0.8815 0.5185 2.8578 -94.5484 -87.5517 -95.0256 -2.7560 -12.8233 -1.2822 -2.1732 4.8235 -2.6503 -2.7560 -12.8233 -1.2822 29.9089 32.3921 -5.6854 5.8897 23.7072 44.1109 3.8288 10.1124 -0.6700 2.1958 -3346.7289 -1144.0718 -512.8559 8.9836 -91.5975 54.3866 -39.8882 64.5654 -60.7595 -732.5978 -666.8095 -281.4391 -27.7408 24.4567 19.0703 0 -656.9113257 4.566E-9 4.14E-5 -1.6157109,3.5861742,-1.9704633,-2.048986,-9.5337946,-0.9532815 C01 [X(C13H20O2)] 1.0498982 0.3468223 0.2040101 @ 0.000052066 0.000141318 0.000114222 0.000025081 0.000016534 0.000069225 -0.000000771 -0.000152172 -0.000265650 -0.000040069 -0.000068956 0.000100848 -0.000007423 0.000056256 0.000062118 0.000003781 0.000009921 -0.000014354 -0.000000200 -0.000010887 -0.000000679 -0.000017970 0.000008999 -0.000001745 0.000008410 -0.000015080 -0.000020985 -0.000025629 0.000023349 0.000049495 -0.000000725 0.000007537 -0.000028772 -0.000011168 0.000002590 0.000005162 0.000008658 0.000005975 -0.000004889 -0.000056912 -0.000019192 -0.000085863 0.000005009 0.000022144 -0.000030878 0.000001608 -0.000007583 0.000004728 0.000003917 0.000000905 0.000004841 0.000003098 -0.000006680 0.000007654 0.000003452 0.000005114 0.000009413 0.000003401 -0.000000819 0.000003477 0.000002654 0.000001738 0.000002483 -0.000010131 0.000002340 -0.000006596 0.000003734 0.000011075 -0.000008907 0.000005987 -0.000000351 -0.000007733 0.000014026 -0.000001278 0.000002961 -0.000002038 0.000001134 0.000013155 0.000001308 0.000004593 0.000011450 0.000001352 0.000004221 0.000011382 -0.000000246 -0.000008590 0.000002212 0.000006486 -0.000010214 0.000000737 0.000004489 -0.000011123 0.000001954 0.000007173 -0.000003250 -0.000001312 0.000003483 -0.000011783 -0.000005682 0.000005211 -0.000005548 0.000000018 -0.000001101 0.000007764 0.000006509 188.13789999999995 AuxInfo=1/0/N:15,11,12,9,8,13,7,6,10,14,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:35OO1CCCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s4;s3;s5;s5;s10;s2s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000090899 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,11,12,9,8,13,7,6,10,14,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:35OO1CCCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s4;s3;s5;s5;s10;s2s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31339.inp" -scrdir="/scratch/" chk=000090899-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 000090899 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 16 16 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 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 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 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 (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| 0.000400 0.000088 0.019861 0.007064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.210485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.3430439881 190 440 190 57 57 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 35 35 35 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 0 188.13789999999995 AuxInfo=1/0/N:15,11,12,9,8,13,7,6,10,14,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:35OO1CCCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s4;s3;s5;s5;s10;s2s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187977 0.000000 1.522042 4.376484 0.000000 1.517922 5.305071 1.535582 0.000000 2.596455 5.234065 1.566570 2.704907 0.000000 2.541483 6.731056 2.643719 1.527166 3.099632 0.000000 3.257583 6.628048 2.593753 2.958274 1.560919 2.516750 0.000000 2.904062 7.290006 2.933840 2.552820 2.607281 1.540158 1.540125 0.000000 2.561382 5.151982 2.669042 1.518753 4.066890 2.566705 4.392332 3.929836 0.000000 2.515197 2.885131 1.491688 2.611972 2.588196 3.968575 3.895874 4.416370 3.065582 0.000000 2.897473 5.690464 2.511064 3.685474 1.554458 4.107186 2.556826 3.317277 5.060783 3.300497 0.000000 3.940401 4.880909 2.574256 3.821117 1.554737 4.281737 2.510310 3.893350 4.928997 2.880262 2.528577 0.000000 2.891049 2.421040 2.531398 3.393874 3.703108 4.875311 5.059275 5.391187 3.516070 1.363902 3.988599 4.087108 0.000000 4.380958 1.268593 3.900521 4.760764 4.935007 6.255554 6.353260 6.817339 4.627957 2.493862 5.197161 4.954420 1.493164 0.000000 5.212483 2.440149 5.091557 5.816380 6.171687 7.331474 7.594613 7.909755 5.558037 3.833000 6.183941 6.340042 2.561956 1.524251 0.000000 2.936432 7.436500 3.485035 2.145757 4.083208 1.108287 3.489222 2.192322 2.761573 4.744920 4.888332 5.353407 5.451907 6.844346 7.769792 0.000000 3.466564 6.948795 3.192129 2.153634 3.552069 1.109364 2.809328 2.184090 2.813639 4.349765 4.805999 4.411319 5.391319 6.652773 7.838746 1.780971 0.000000 3.945815 6.720226 3.028356 3.243871 2.188738 2.712580 1.110236 2.161527 4.469075 4.153804 3.478297 2.559482 5.443579 6.625040 7.975795 3.750189 2.542884 0.000000 4.080457 7.367817 3.508603 4.010148 2.173842 3.486189 1.107540 2.190044 5.475730 4.733240 2.626628 2.861747 5.847996 7.108528 8.319320 4.349085 3.785102 1.778022 0.000000 2.627915 7.444492 3.110586 2.849016 2.847120 2.174068 2.188090 1.105298 4.241829 4.575670 3.030621 4.319996 5.337488 6.812605 7.748465 2.490674 3.091791 3.088585 2.571630 0.000000 3.967237 8.330390 4.008363 3.500952 3.553424 2.178031 2.183140 1.106407 4.737429 5.475513 4.221173 4.675609 6.484315 7.899914 9.007148 2.546585 2.485332 2.516567 2.490163 1.783707 0.000000 3.498312 5.448080 3.252025 2.168138 4.474504 2.821456 4.620885 4.263386 1.106032 3.575823 5.690110 5.101604 4.215110 5.160245 6.208627 3.096382 2.615459 4.426667 5.727266 4.810390 4.924247 0.000000 2.763159 4.264072 2.789786 2.184234 4.327796 3.522752 4.989569 4.734673 1.100725 2.639338 5.194898 5.036152 2.752606 3.686900 4.541099 3.780368 3.813331 5.112807 6.046901 4.939893 5.643118 1.790876 0.000000 2.928850 6.032003 3.496489 2.158680 4.848965 2.827880 5.017168 4.235888 1.105683 4.009039 5.684971 5.880501 4.254349 5.374364 6.091944 2.567108 3.192873 5.183518 6.059261 4.403045 4.932859 1.786867 1.789202 0.000000 3.515412 2.536077 2.227214 3.307273 2.923418 4.517391 4.175215 4.947820 3.648868 1.098911 3.835351 2.620768 2.109010 2.667152 4.170826 5.401486 4.661133 4.187177 4.974010 5.284967 5.932292 3.863035 3.234089 4.698322 0.000000 2.574008 6.314131 2.788858 3.597456 2.204863 3.876796 2.794755 3.025457 4.990662 3.790994 1.102885 3.500898 4.306679 5.639768 6.467647 4.449357 4.756089 3.860344 2.873742 2.397129 3.902198 5.740356 5.215094 5.414285 4.530171 0.000000 3.102379 4.987069 2.715829 4.072220 2.206796 4.817010 3.526941 4.265696 5.256754 3.003045 1.105414 2.819158 3.399253 4.446853 5.327978 5.568604 5.524079 4.342081 3.686252 3.940817 5.238940 5.954556 5.157029 5.918234 3.554267 1.783684 0.000000 3.962896 6.447987 3.486194 4.632845 2.194271 4.835420 2.819109 3.790149 6.054136 4.232536 1.105967 2.722572 4.974679 6.074004 7.075994 5.646816 5.438782 3.678258 2.445486 3.554637 4.498584 6.599066 6.236926 6.693379 4.588975 1.797154 1.790340 0.000000 4.760302 5.863462 3.523394 4.675623 2.181304 4.864273 2.651566 4.175836 5.885497 3.967787 2.818794 1.105824 5.132620 5.976025 7.328460 5.933135 4.950740 2.663542 2.575258 4.607363 4.772743 6.020293 6.082499 6.791651 3.702776 3.795739 3.270696 2.562286 0.000000 4.228823 4.157229 2.904593 4.343785 2.221782 5.079453 3.494838 4.783182 5.309271 2.691831 2.727562 1.104505 3.671972 4.301254 5.645533 6.106480 5.291690 3.647731 3.800666 5.056776 5.650492 5.567938 5.187893 6.287492 2.326137 3.780822 2.569661 2.954763 1.783705 0.000000 4.296936 4.807668 2.811354 3.789135 2.220011 4.218504 2.832757 4.121588 4.674754 2.987543 3.509781 1.106541 4.300112 5.060277 6.539938 5.316281 4.084079 2.451397 3.381905 4.764326 4.825409 4.614238 4.817002 5.695246 2.450673 4.381524 3.802581 3.781500 1.783972 1.793166 0.000000 2.519129 3.378969 2.773096 3.390108 3.993401 4.831082 5.250241 5.325269 3.534009 2.132740 4.015844 4.709713 1.097065 2.237822 2.724279 5.226560 5.525633 5.797607 6.010214 5.072490 6.419211 4.440289 2.833204 4.020488 3.089557 4.056980 3.445965 5.067012 5.699153 4.389854 5.047930 0.000000 6.256325 2.569779 6.008971 6.765485 7.031641 8.285780 8.480155 8.884381 6.430723 4.651292 7.082710 7.016930 3.494017 2.167658 1.100556 8.758715 8.717931 8.789382 9.194775 8.775404 9.977552 6.975207 5.380158 7.000445 4.783708 7.450868 6.189411 7.914691 7.983400 6.239265 7.149942 3.799819 0.000000 5.132402 3.168744 5.250869 5.694068 6.512423 7.203692 7.824526 7.932756 5.221525 4.139416 6.588639 6.872785 2.833721 2.173903 1.106955 7.497178 7.732866 8.213777 8.624705 7.744864 9.009534 5.914218 4.175251 5.587811 4.620406 6.721961 5.833144 7.566047 7.905666 6.312492 7.018198 2.718885 1.802813 0.000000 5.210844 3.163256 5.232506 6.071912 6.161626 7.536803 7.620915 7.936839 6.032935 4.123997 5.895472 6.420450 2.834953 2.172200 1.106957 7.962043 8.162028 8.134431 8.239098 7.640559 9.042080 6.799772 5.102621 6.514419 4.593269 6.116160 4.950708 6.737223 7.330982 5.681397 6.799359 2.737701 1.802535 1.777180 0.000000 C13H20O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,11,12,9,8,13,7,6,10,14,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:35OO1CCCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s4;s3;s5;s5;s10;s2s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9873003 0.3746762 0.3195834 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= 8515 NPrTT= 42570 LenC2= 7965 LenP2D= 26566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.37D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.541118333351 -656.671205867236 -0.130087533885 -656.773849361995 -0.102643494758 -654.362031000297 2.411818361697 -656.632097757017 -2.270066756719 -656.900258940746 -0.268161183729 -656.909041341794 -0.008782401049 -656.910644620065 -0.001603278271 -656.911061016066 -0.000416396000 -656.911062421686 -0.000001405620 -656.911065005763 -0.000002584077 -656.911340297611 -0.000275291848 -656.911340770070 -0.000000472459 -656.911340560251 0.000000209819 -656.911340840552 -0.000000280301 -656.911340851010 -0.000000010458 -656.911340851716 -0.000000000706 -656.911340851923 -0.000000000207 -656.911340851930 -0.000000000008 -656.911340851914 0.000000000017 -656.911340852 20 6.535432956304e+02 -3.624303668153e+03 1.266505987683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123621. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 2.86D+02 1.29D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 6.74D+01 2.07D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 1.57D-01 4.73D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 7.16D-05 7.46D-04. 50 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 5.78D-09 7.41D-06. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 3.94D-13 5.01D-08. 1 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 2.86D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.921 4.196 135.227 -4.277 3.568 120.748 292.203 13.916 215.208 -5.765 21.336 237.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2171S 2017-06-20T09:43:38.000+02:00 -18.76494 -18.74561 -9.98433 -9.96645 -9.96468 -9.92463 -9.92182 -9.90805 -9.90318 -9.89503 -9.89438 -9.89385 -9.89276 -9.88786 -9.87917 -0.95848 -0.93833 -0.75498 -0.72982 -0.71285 -0.67917 -0.66738 -0.61876 -0.61616 -0.61057 -0.56285 -0.52545 -0.51283 -0.47194 -0.46580 -0.43703 -0.42182 -0.41183 -0.40157 -0.39967 -0.39066 -0.38691 -0.38081 -0.36992 -0.36302 -0.35730 -0.34915 -0.33758 -0.33159 -0.32742 -0.32038 -0.31431 -0.31272 -0.30848 -0.30608 -0.28680 -0.27898 -0.27357 -0.26234 -0.22731 -0.21393 -0.19556 -0.09465 0.00959 0.04277 0.04807 0.08046 0.08964 0.09513 0.09752 0.11154 0.11200 0.12008 0.12623 0.12943 0.13480 0.13775 0.14174 0.14693 0.15238 0.16161 0.16341 0.16764 0.17237 0.17821 0.18114 0.18437 0.18840 0.19415 0.19728 0.20540 0.21226 0.21650 0.22723 0.22914 0.23703 0.25188 0.25433 0.25745 0.26007 0.27339 0.27951 0.28544 0.29886 0.30880 0.32178 0.32918 0.33948 0.34637 0.34858 0.36075 0.36892 0.37584 0.38227 0.39284 0.39997 0.41556 0.41927 0.42627 0.43550 0.44470 0.45197 0.46533 0.46993 0.48688 0.48979 0.51055 0.51776 0.53090 0.54187 0.56196 0.57629 0.59968 0.62789 0.63580 0.64839 0.67416 0.69870 0.73349 0.76334 0.77571 0.79714 0.80771 0.81606 0.84302 0.87897 0.88549 0.90626 0.91785 0.92768 0.94324 0.97398 0.99374 1.00699 1.04214 1.05031 1.06116 1.07615 1.07949 1.10254 1.11593 1.13224 1.14881 1.15378 1.17552 1.17666 1.18672 1.19499 1.20437 1.23749 1.26162 1.28399 1.29422 1.32192 1.36979 1.39138 1.43182 1.47715 1.64947 1.72010 22.36427 22.46140 22.55235 22.57266 22.59540 22.61976 22.63588 22.65205 22.65873 22.67289 22.69349 22.71461 22.74862 41.53916 41.55652 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 O O 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 -0.320749 -0.237718 0.136257 0.335218 0.264095 -0.461674 -0.441783 -0.433355 -0.768043 -0.222655 -0.750283 -0.776053 -0.316169 0.190721 -0.782886 0.215393 0.204851 0.199338 0.204346 0.227128 0.202846 0.217141 0.253099 0.223625 0.286266 0.246529 0.225661 0.209704 0.223972 0.238520 0.213516 0.268818 0.252844 0.234415 0.237063 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 O O C C C C C C C C C C C C C -0.320749 -0.237718 0.136257 0.335218 0.264095 -0.041430 -0.038100 -0.003382 -0.074178 0.063611 -0.068389 -0.100044 -0.047351 0.190721 -0.058564 0.00000 1.01920570e+00 4.34263479e-01 1.92680736e-01 1.86920613e+02 4.19561252e+00 1.35226854e+02 -4.27737365e+00 3.56754761e+00 1.20748176e+02 -8.6023 -0.0010 -0.0006 -0.0005 7.8002 9.7448 38.5861 57.1753 68.5427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4269 57.1162 68.5356 107.1570 115.0370 134.8789 144.3674 175.0163 206.3371 214.7856 242.0369 258.9418 296.1055 302.0555 310.3096 339.4278 353.1341 370.4913 383.6380 403.2159 432.6531 477.4173 515.5559 536.4735 555.5707 568.4397 575.4491 640.5467 698.2649 785.1612 804.4112 837.5518 861.3978 877.5592 895.3921 917.6435 931.6607 937.5162 956.8809 980.1103 993.4331 1002.6398 1007.9738 1025.5271 1038.1923 1058.0699 1083.6085 1124.7809 1141.5423 1165.2574 1175.5953 1192.7704 1204.6208 1222.0408 1252.5617 1280.8010 1291.5389 1299.7806 1335.7068 1341.9307 1354.1029 1355.8369 1367.3470 1377.3289 1390.9054 1397.0036 1442.4204 1445.3325 1454.0159 1455.8308 1464.8048 1467.8463 1469.9288 1472.1526 1474.7494 1484.3952 1490.9888 1578.2409 1647.4215 2960.5868 2968.6028 2972.5460 2978.1367 2981.0328 2985.8676 3000.3975 3021.6727 3027.6386 3060.1215 3062.1085 3064.6774 3069.1875 3072.5762 3077.6495 3094.2339 3109.3410 3111.3315 3124.1183 3134.2011 3.4919 3.6176 4.3925 3.1130 1.0618 2.0582 2.7083 1.2334 5.1531 1.1336 2.4681 2.0721 1.7098 2.5446 2.3519 2.0066 2.1859 2.8720 2.7214 2.4106 3.1765 2.5533 4.1224 3.2200 2.2921 4.5248 2.8720 5.0804 3.8866 3.1257 3.0505 2.2280 1.6809 2.1754 2.0263 2.6455 1.5087 2.0006 1.9920 1.5433 1.6956 1.3742 1.1269 1.8594 1.8618 1.5552 1.6918 2.5829 1.8753 1.8263 1.7063 2.6181 2.4877 1.9422 2.0456 1.3726 1.6214 2.1896 2.7166 1.4159 1.6280 1.9504 1.2700 1.1905 1.2553 1.2100 1.0893 1.0852 1.0502 1.0651 1.0708 1.0925 1.0733 1.0470 1.0601 1.0522 1.0577 7.6275 6.4576 1.0617 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