Gaussian 09 GINC-KIMIK2021 CBGUSER 000178233 EM64L-G09RevD.01 14-Sep-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 212.1146999999999 0 1 AuxInfo=1/0/N:11,12,16,14,10,6,9,13,15,8,7,5,2,4,1,3/CRV:4.3,7.3,8.3,9.3,10.3,12.1/rA:30OOOOO1CCC3C3CCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s3s6;s8;s1s9;s6;s7;s4s9;s13;s3s5s14;s4;s6;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15574.inp" -scrdir="/scratch/" chk=000178233.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 000178233 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 14 14 16 16 16 7 10 7 26 8 15 13 16 15 7 8 11 17 12 9 10 13 18 19 20 21 22 23 24 25 14 15 27 28 29 30 1.4351 1.4338 1.4347 0.9706 1.4133 1.3678 1.3775 1.4151 1.2267 1.5529 1.5098 1.5331 1.0984 1.5307 1.3416 1.5037 1.442 1.0945 1.0952 1.0946 1.0958 1.0962 1.0943 1.0949 1.0967 1.3383 1.4758 1.0842 1.0943 1.0957 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 13 7 7 7 8 8 11 1 1 1 2 2 6 3 3 6 8 8 10 1 1 1 9 9 18 6 6 6 20 20 21 7 7 7 23 23 24 4 4 9 13 13 15 3 3 5 4 4 4 28 28 29 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 26 15 16 8 11 17 11 17 17 2 6 12 6 12 12 6 9 9 10 13 13 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 14 14 15 27 27 5 14 14 28 29 30 29 30 30 113.9197 109.8353 120.7533 110.8703 109.4741 113.8409 108.5307 108.3141 108.1154 108.418 112.1088 109.0706 107.2331 108.1944 107.5781 112.7085 115.2668 122.3709 122.3461 121.3342 118.163 120.5001 113.4963 107.49 106.3025 111.1019 110.445 107.7207 111.0733 111.7068 111.2437 108.1286 106.7583 107.718 112.196 111.2339 109.9365 109.6507 106.6413 106.9466 116.1977 122.742 121.0601 120.4903 121.634 117.8756 122.1395 117.1594 120.701 108.0642 110.4458 113.0906 107.7476 107.8824 109.4303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 26 26 26 15 15 8 8 16 16 13 13 13 8 8 8 11 11 11 17 17 17 7 7 11 11 17 17 7 7 7 8 8 8 17 17 17 1 1 1 2 2 2 6 6 6 3 3 6 6 8 8 8 13 13 13 8 8 10 10 4 4 9 9 13 13 27 27 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 7 7 7 10 10 10 7 7 7 8 8 15 15 13 13 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 2 6 12 9 18 19 1 6 12 6 9 5 14 9 14 28 29 30 1 2 12 1 2 12 1 2 12 3 9 3 9 3 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 13 10 13 1 18 19 1 18 19 4 14 4 14 15 27 15 27 3 5 3 5 55.1761 -64.6278 173.0356 43.4295 -79.8411 165.0299 -91.8223 28.492 150.5237 -179.1702 -0.6039 -179.5042 0.6064 90.0004 -89.809 -171.4615 70.9072 -52.1099 50.0036 -72.1916 168.9819 -71.3721 166.4327 47.6062 167.8019 45.6067 -73.2199 159.1747 -19.392 -76.1698 105.2635 41.117 -137.4498 -66.0664 54.7505 175.1614 171.915 -67.2681 53.1429 54.8227 175.6396 -63.9495 52.2652 175.5079 -66.2251 173.0373 -63.72 54.547 -67.7774 55.4653 173.7323 -179.2021 0.1959 -0.7367 178.6612 -9.5997 111.6677 -128.8568 171.0163 -67.7163 51.7592 -179.6433 0.1696 -0.2402 179.5727 179.6609 -0.2214 -0.1395 179.9782 -0.2502 179.8587 179.6365 -0.2546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7209 LenP2D= 24333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.73D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00359 0.00490 0.00637 0.01183 0.01203 0.01428 0.01522 0.01693 0.01847 0.01935 0.01987 0.02323 0.02652 0.04274 0.04533 0.04659 0.04998 0.05553 0.05586 0.05596 0.05655 0.05871 0.06037 0.06674 0.07478 0.09711 0.10457 0.10868 0.11031 0.11763 0.12076 0.12317 0.15395 0.15973 0.16000 0.16003 0.16004 0.16021 0.16047 0.16099 0.16128 0.16287 0.16718 0.16919 0.18098 0.19595 0.23761 0.24056 0.24817 0.25005 0.25919 0.26726 0.28262 0.29137 0.29415 0.30059 0.30872 0.31611 0.33875 0.34060 0.34112 0.34159 0.34221 0.34244 0.34270 0.34288 0.34316 0.34322 0.34345 0.34566 0.35088 0.35837 0.38046 0.39222 0.39997 0.41234 0.43656 0.46860 0.52463 0.53494 0.53758 0.64673 0.92640 RFO step: Lambda=-1.90391130D-07. 1 2 3 0.00100121 0.00000100 0.00000000 0.00000077 0.00000004 0.00000004 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 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 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 2.80206 2.77270 2.76856 1.87648 2.61819 2.81592 2.62094 2.78399 2.35062 2.95206 2.86318 2.93128 2.09355 2.87578 2.60688 2.87160 2.73525 2.09599 2.08298 2.08499 2.08585 2.08498 2.08021 2.08393 2.08176 2.63004 2.73038 2.06237 2.07630 2.08882 2.08885 1.97907 1.91958 2.12294 2.06244 1.89160 1.97931 1.88715 1.92263 1.88282 1.89774 1.94042 1.88897 1.84248 1.92274 1.85104 2.01724 1.98123 2.14076 2.16112 2.10578 2.05469 2.12272 1.96315 1.91955 1.83890 1.92696 1.93282 1.87888 1.93367 1.92375 1.92036 1.89812 1.88593 1.90122 1.92994 1.93075 1.89184 1.91389 1.89882 1.89791 1.98339 2.17723 2.12256 2.12711 2.14107 2.01500 2.02901 1.99816 2.25600 1.83082 1.93166 1.93177 1.92316 1.92296 1.92179 0.94146 -1.17248 2.94113 0.77768 -1.37788 2.88503 -1.43865 0.65537 2.85021 3.11843 -0.01020 -3.12902 0.01743 -3.13543 0.00222 3.13890 1.06504 -1.07060 0.90945 -1.21541 2.97055 -1.23124 2.92709 0.82986 2.94606 0.82120 -1.27603 2.77902 -0.37571 -1.32942 1.79905 0.73962 -2.41511 -1.16990 0.93186 3.02892 2.98984 -1.19158 0.90548 0.92998 3.03175 -1.15438 0.86694 2.99072 -1.21307 2.92752 -1.23190 0.84750 -1.21982 0.90396 2.98335 3.13468 -0.00442 0.00738 -3.13172 -0.18290 1.96852 -2.23539 2.95610 -1.17567 0.90361 -3.13424 0.01116 0.00988 -3.12791 -3.14030 -0.00209 -0.00294 3.13526 -0.01080 3.13642 3.13395 -0.00201 0.00003 0.00000 0.00001 0.00005 0.00009 0.00000 -0.00007 -0.00008 0.00017 0.00007 -0.00003 -0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00004 0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00003 0.00000 -0.00006 0.00002 0.00016 -0.00055 -0.00001 -0.00005 0.00010 0.00007 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00007 0.00001 0.00000 0.00002 0.00006 0.00003 0.00004 0.00002 -0.00010 -0.00003 0.00002 -0.00004 0.00005 0.00001 -0.00001 0.00003 -0.00001 -0.00005 0.00003 0.00004 -0.00005 -0.00006 -0.00002 0.00008 -0.00003 -0.00001 0.00004 -0.00002 0.00006 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00005 -0.00002 0.00003 0.00003 -0.00003 -0.00004 0.00000 0.00002 0.00002 0.00003 0.00002 0.00005 -0.00007 -0.00002 0.00011 -0.00009 0.00011 0.00010 -0.00021 0.00000 0.00005 -0.00003 -0.00001 0.00008 -0.00009 0.00005 -0.00001 0.00009 0.00011 0.00011 0.00008 -0.00016 -0.00013 -0.00014 0.00008 0.00013 -0.00020 -0.00011 0.00076 0.00118 -0.00104 -0.00106 -0.00096 -0.00009 -0.00014 -0.00019 -0.00014 -0.00019 -0.00024 -0.00011 -0.00017 -0.00021 0.00006 0.00002 0.00010 0.00005 0.00013 0.00008 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00003 0.00002 0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00006 0.00004 0.00005 0.00003 0.00004 0.00009 0.00009 -0.00014 -0.00009 -0.00012 -0.00014 -0.00009 -0.00012 0.00018 -0.00023 0.00018 -0.00022 -0.00021 0.00010 0.00024 0.00055 -0.00007 0.00003 -0.00036 -0.00026 0.00009 -0.00002 -0.00003 0.00006 0.00015 0.00013 -0.00012 -0.00013 0.00013 0.00020 -0.00012 -0.00003 0.00000 0.00015 -0.00002 0.00011 -0.00007 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00007 -0.00012 0.00004 -0.00005 0.00007 0.00003 -0.00018 -0.00006 -0.00014 0.00025 -0.00025 0.00010 -0.00004 0.00011 -0.00006 0.00014 -0.00036 -0.00012 0.00003 -0.00004 0.00017 0.00030 -0.00012 0.00002 0.00009 -0.00008 0.00008 0.00000 0.00005 -0.00003 -0.00003 -0.00013 0.00007 0.00007 -0.00009 0.00001 0.00001 -0.00003 0.00008 0.00002 -0.00012 0.00005 -0.00001 -0.00003 0.00009 0.00002 0.00015 -0.00007 -0.00009 0.00007 -0.00002 -0.00005 -0.00009 0.00005 0.00004 0.00005 0.00012 0.00003 0.00008 0.00007 -0.00033 -0.00071 -0.00036 -0.00067 -0.00010 0.00004 -0.00001 0.00016 -0.00025 0.00021 -0.00008 -0.00002 0.00013 0.00004 0.00088 0.00058 -0.00174 -0.00193 -0.00161 0.00063 0.00117 0.00076 0.00061 0.00115 0.00075 0.00040 0.00094 0.00053 -0.00040 -0.00047 -0.00039 -0.00045 -0.00019 -0.00026 -0.00005 -0.00014 -0.00010 0.00013 0.00004 0.00008 0.00006 -0.00003 0.00000 -0.00128 -0.00136 -0.00131 -0.00159 -0.00168 -0.00163 -0.00132 -0.00141 -0.00135 -0.00002 -0.00002 0.00006 0.00005 0.00023 0.00014 0.00019 0.00024 0.00015 0.00019 -0.00025 0.00004 -0.00026 0.00003 0.00031 0.00014 -0.00001 -0.00019 -0.00003 -0.00013 0.00014 0.00004 0.00012 -0.00003 -0.00009 0.00008 0.00031 -0.00041 -0.00013 -0.00018 0.00023 0.00027 -0.00010 -0.00005 0.00001 0.00015 -0.00006 0.00011 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00005 0.00005 -0.00004 0.00009 0.00010 -0.00015 -0.00003 -0.00012 0.00015 -0.00029 0.00012 -0.00009 0.00015 -0.00004 0.00014 -0.00032 -0.00014 -0.00002 -0.00001 0.00021 0.00026 -0.00018 0.00000 0.00017 -0.00011 0.00007 0.00004 0.00003 0.00004 -0.00002 -0.00015 0.00005 0.00006 -0.00010 0.00003 -0.00004 -0.00004 0.00011 0.00004 -0.00015 0.00002 -0.00002 -0.00001 0.00012 0.00005 0.00017 -0.00002 -0.00015 0.00005 0.00009 -0.00014 0.00002 0.00015 -0.00017 0.00005 0.00017 0.00000 0.00007 0.00016 -0.00042 -0.00067 -0.00037 -0.00058 0.00001 0.00015 0.00007 0.00000 -0.00038 0.00007 0.00000 0.00011 -0.00007 -0.00007 0.00164 0.00176 -0.00279 -0.00299 -0.00257 0.00054 0.00102 0.00057 0.00047 0.00096 0.00051 0.00028 0.00077 0.00032 -0.00034 -0.00046 -0.00029 -0.00040 -0.00006 -0.00018 0.00002 -0.00008 -0.00003 0.00020 0.00010 0.00015 0.00008 -0.00001 0.00003 -0.00130 -0.00140 -0.00134 -0.00157 -0.00168 -0.00161 -0.00126 -0.00136 -0.00130 0.00002 0.00001 0.00015 0.00014 0.00010 0.00005 0.00007 0.00010 0.00006 0.00007 -0.00008 -0.00019 -0.00008 -0.00019 0.00011 0.00024 0.00023 0.00036 -0.00010 -0.00010 -0.00023 -0.00022 2.80218 2.77267 2.76847 1.87656 2.61850 2.81551 2.62081 2.78381 2.35085 2.95232 2.86308 2.93123 2.09356 2.87594 2.60681 2.87171 2.73524 2.09602 2.08299 2.08497 2.08585 2.08498 2.08021 2.08393 2.08173 2.63009 2.73033 2.06242 2.07626 2.08890 2.08895 1.97891 1.91956 2.12282 2.06258 1.89132 1.97943 1.88706 1.92278 1.88278 1.89788 1.94010 1.88883 1.84246 1.92273 1.85125 2.01749 1.98105 2.14076 2.16129 2.10567 2.05476 2.12275 1.96319 1.91958 1.83888 1.92681 1.93287 1.87894 1.93358 1.92378 1.92032 1.89807 1.88604 1.90127 1.92979 1.93077 1.89182 1.91388 1.89893 1.89796 1.98356 2.17721 2.12241 2.12715 2.14116 2.01486 2.02903 1.99831 2.25583 1.83088 1.93183 1.93177 1.92323 1.92312 1.92137 0.94079 -1.17285 2.94055 0.77769 -1.37772 2.88510 -1.43864 0.65499 2.85027 3.11843 -0.01009 -3.12909 0.01736 -3.13379 0.00398 3.13611 1.06205 -1.07317 0.90999 -1.21438 2.97112 -1.23077 2.92805 0.83037 2.94635 0.82198 -1.27570 2.77868 -0.37616 -1.32970 1.79864 0.73956 -2.41528 -1.16988 0.93178 3.02889 2.99004 -1.19148 0.90563 0.93007 3.03173 -1.15435 0.86565 2.98932 -1.21441 2.92594 -1.23357 0.84588 -1.22108 0.90259 2.98205 3.13470 -0.00441 0.00753 -3.13157 -0.18281 1.96857 -2.23532 2.95620 -1.17561 0.90369 -3.13431 0.01097 0.00980 -3.12811 -3.14019 -0.00185 -0.00272 3.13562 -0.01090 3.13632 3.13373 -0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000025 0.006072 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.015125e-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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 14 14 16 16 16 7 10 7 26 8 15 13 16 15 7 8 11 17 12 9 10 13 18 19 20 21 22 23 24 25 14 15 27 28 29 30 1.4828 1.4672 1.4651 0.993 1.3855 1.4901 1.3869 1.4732 1.2439 1.5622 1.5151 1.5512 1.1079 1.5218 1.3795 1.5196 1.4474 1.1091 1.1023 1.1033 1.1038 1.1033 1.1008 1.1028 1.1016 1.3918 1.4449 1.0914 1.0987 1.1054 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 7 7 8 13 7 7 7 8 8 11 1 1 1 2 2 6 3 3 6 8 8 10 1 1 1 9 9 18 6 6 6 20 20 21 7 7 7 23 23 24 4 4 9 13 13 15 3 3 5 4 4 4 28 28 29 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 26 15 16 8 11 17 11 17 17 2 6 12 6 12 12 6 9 9 10 13 13 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 14 14 15 27 27 5 14 14 28 29 30 29 30 30 113.3922 109.9839 121.6356 118.1689 108.3809 113.4061 108.1256 110.1585 107.8776 108.7325 111.1781 108.23 105.5663 110.1647 106.057 115.5791 113.516 122.6565 123.8231 120.6521 117.725 121.6228 112.4805 109.982 105.3614 110.4067 110.7422 107.6518 110.7914 110.223 110.0287 108.7541 108.0557 108.932 110.5775 110.6239 108.3942 109.6576 108.7941 108.7423 113.6398 124.7459 121.6139 121.8742 122.6746 115.451 116.2534 114.4864 129.2594 104.8985 110.6759 110.682 110.189 110.1777 110.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 10 7 7 7 26 26 26 15 15 8 8 16 16 13 13 13 8 8 8 11 11 11 17 17 17 7 7 11 11 17 17 7 7 7 8 8 8 17 17 17 1 1 1 2 2 2 6 6 6 3 3 6 6 8 8 8 13 13 13 8 8 10 10 4 4 9 9 13 13 27 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 7 7 7 10 10 10 7 7 7 8 8 15 15 13 13 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 2 6 12 9 18 19 1 6 12 6 9 5 14 9 14 28 29 30 1 2 12 1 2 12 1 2 12 3 9 3 9 3 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 13 10 13 1 18 19 1 18 19 4 14 4 14 15 27 15 27 3 5 3 53.9416 -67.1782 168.5144 44.5577 -78.9465 165.2998 -82.4285 37.55 163.3048 178.673 -0.5847 -179.2795 0.9988 -179.6468 0.1274 179.8456 61.0221 -61.3411 52.1077 -69.6377 170.1999 -70.5448 167.7097 47.5473 168.797 47.0516 -73.1109 159.226 -21.5263 -76.17 103.0777 42.3769 -138.3754 -67.0306 53.3916 173.5443 171.3054 -68.2725 51.8803 53.284 173.7062 -66.141 49.6723 171.3554 -69.504 167.7343 -70.5825 48.558 -69.8903 51.7928 170.9334 179.6037 -0.2534 0.4231 -179.4341 -10.4795 112.7877 -128.0784 169.372 -67.3608 51.7731 -179.5785 0.6394 0.5659 -179.2162 -179.9258 -0.12 -0.1687 179.637 -0.6187 179.7036 179.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1146999999999 AuxInfo=1/0/N:11,12,16,14,10,6,9,13,15,8,7,5,2,4,1,3/CRV:4.3,7.3,8.3,9.3,10.3,12.1/rA:30OOOOO1CCC3C3CCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s3s6;s8;s1s9;s6;s7;s4s9;s13;s3s5s14;s4;s6;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380659 0.000000 4.194457 4.096020 0.000000 4.228661 5.049463 4.155644 0.000000 6.273230 6.138632 2.271718 4.733104 0.000000 2.434596 2.420959 2.469506 4.893139 4.740796 0.000000 1.435090 1.434666 3.767719 4.971181 5.991770 1.552899 0.000000 2.785728 2.994684 1.413286 3.612574 3.549810 1.509811 2.500860 0.000000 2.456845 3.158298 2.414017 2.393918 4.057940 2.499362 2.798983 1.341579 0.000000 1.433822 2.833740 3.799469 2.813978 5.561603 2.931395 2.404977 2.481739 1.503687 0.000000 3.093240 3.795611 3.097615 5.682982 5.194608 1.533054 2.585785 2.466659 3.407604 3.781822 0.000000 2.388312 2.393255 5.020064 6.421112 7.287890 2.567045 1.530681 3.869515 4.278492 3.709418 2.987795 0.000000 3.792220 4.382766 2.779951 1.377499 3.551012 3.807150 4.222778 2.388619 1.442037 2.557658 4.609516 5.716492 0.000000 4.873910 5.172453 2.427315 2.383802 2.351885 4.273820 5.050052 2.765933 2.421099 3.787906 4.975214 6.527380 1.338256 0.000000 5.078387 5.078504 1.367797 3.731969 1.226659 3.749299 4.889218 2.417682 2.831321 4.334976 4.338518 6.249793 2.444028 1.475837 0.000000 4.731850 5.034089 4.838172 1.415136 5.352731 5.477029 5.337798 4.291453 3.124788 3.332439 6.529162 6.791779 2.299791 3.129526 4.416620 0.000000 3.362529 2.545281 2.595746 5.611353 4.741172 1.098397 2.168446 2.125391 3.273863 3.834767 2.149600 2.905830 4.443477 4.696780 3.923957 6.042355 0.000000 2.048704 2.687220 4.397089 2.904882 6.038495 3.584956 2.797316 3.155327 2.155041 1.094543 4.666016 4.061312 2.922217 4.168251 4.834563 2.929061 4.306035 0.000000 2.033920 3.880862 4.464946 2.683350 6.035766 3.769453 3.299532 3.243175 2.147315 1.095174 4.307268 4.419799 2.805898 4.086644 4.832553 3.429455 4.763552 1.768376 0.000000 3.609255 4.090525 4.023623 6.696026 6.111242 2.180666 2.899704 3.429568 4.380935 4.566270 1.094646 2.727171 5.649234 6.030311 5.322461 7.472861 2.464245 5.370647 5.115506 0.000000 2.799387 4.183094 3.608123 5.405827 5.605151 2.189457 2.823001 2.790097 3.347914 3.481616 1.095810 3.216274 4.510269 5.042575 4.669809 6.380733 3.075941 4.483254 3.745229 1.773559 0.000000 4.027728 4.595929 2.776008 5.908877 4.590348 2.183992 3.535062 2.669081 3.758063 4.465629 1.096225 4.037214 4.718834 4.795282 3.931695 6.837956 2.526025 5.375320 4.944382 1.758394 1.770218 0.000000 2.611276 3.361556 5.325904 6.718491 7.582015 2.906987 2.192275 4.196130 4.601301 4.011032 2.757530 1.094308 6.029685 6.840178 6.555938 7.274147 3.423670 4.566205 4.506061 2.354451 2.736435 3.822605 0.000000 3.353119 2.692245 5.171679 7.139938 7.404031 2.796505 2.180806 4.233738 4.889319 4.559854 3.211420 1.094946 6.302331 6.956094 6.475109 7.456807 2.716222 4.864085 5.366593 2.712240 3.735428 4.123758 1.789496 0.000000 2.688916 2.600691 5.892724 6.760764 8.135675 3.510268 2.165790 4.660700 4.838524 3.987874 4.042112 1.096735 6.238769 7.174666 7.051659 6.979644 3.839654 4.109161 4.639052 3.797600 4.141072 5.107418 1.757198 1.761190 0.000000 2.826236 0.970613 3.458887 4.576893 5.345997 2.387445 1.986293 2.544009 2.753746 2.849808 3.905227 3.199835 3.803473 4.448202 4.326988 4.503574 2.384135 2.681058 3.944362 4.369898 4.375100 4.518167 4.096232 3.398565 3.547142 0.000000 5.857787 6.161283 3.395443 2.662364 2.610804 5.357109 6.105823 3.849887 3.418441 4.674947 6.018284 7.594433 2.118559 1.084163 2.202208 3.275313 5.749907 4.960206 4.843102 7.081395 6.044333 5.772401 7.903657 8.032512 8.210982 5.405209 0.000000 5.254822 5.745888 5.873711 2.039694 6.375129 6.344805 6.035981 5.236624 3.985168 3.879154 7.343721 7.411710 3.229267 4.104598 5.452967 1.094259 6.976739 3.379235 3.744696 8.267523 7.083643 7.716582 7.855517 8.158450 7.479696 5.331046 4.131423 0.000000 5.606400 5.627877 4.953363 2.070414 5.034822 5.992601 6.037886 4.701390 3.720799 4.232223 7.082141 7.534003 2.661615 3.023970 4.294089 1.095749 6.421917 3.859455 4.420983 8.049127 7.042653 7.262197 8.065671 8.097832 7.784136 4.954686 2.889277 1.768915 0.000000 4.176238 4.136032 4.689801 2.101350 5.547685 4.966422 4.638998 3.979978 2.899923 2.906531 6.175842 6.055273 2.555694 3.493657 4.534739 1.094575 5.455556 2.240117 3.283008 7.029066 6.123980 6.601483 6.652800 6.678083 6.165522 3.634885 3.884807 1.769483 1.787941 0.000000 0.7850045 0.4416832 0.3213719 -10.03790 -10.02312 -10.00196 -9.99779 -9.96908 -9.96363 -9.94419 -9.93903 -9.92929 -9.89870 -9.89244 -1.05407 -1.01610 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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 1.13232 0.85936 0.94126 0.90618 1.05334 1.18731 1.20332 0.24669 0.33254 0.36582 1.13229 0.85944 0.94381 0.90502 1.11382 1.29664 1.05570 0.31413 0.49702 0.29823 1.13231 0.85931 0.95152 0.87682 1.03783 1.19269 1.22644 0.12320 0.35092 0.43940 1.13221 0.85951 0.93611 0.89802 1.36177 1.01256 1.10229 0.45140 0.18194 0.31986 1.13249 0.85918 0.97534 0.84837 1.17557 1.18533 1.03210 0.32362 0.30695 0.36389 1.17425 0.81398 0.72380 0.60867 0.84306 0.89586 0.92013 0.04219 0.02526 0.17594 1.17457 0.81390 0.76157 0.42871 0.93994 0.80775 0.70631 0.07822 0.01762 -0.00855 1.17441 0.81375 0.75934 0.38034 0.86604 0.85210 0.81400 -0.07113 0.05816 0.19875 1.17419 0.81376 0.74583 0.37774 0.91450 0.92011 0.83080 -0.01300 -0.04432 0.24320 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-2690.6441 -1420.2543 -359.3305 110.9877 -4.0463 91.3474 -15.8023 -4.4009 31.5111 -776.6970 -556.6908 -300.2854 -29.6450 -0.2546 -7.1849 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 0 212.1146999999999 AuxInfo=1/0/N:11,12,16,14,10,6,9,13,15,8,7,5,2,4,1,3/CRV:4.3,7.3,8.3,9.3,10.3,12.1/rA:30OOOOO1CCC3C3CCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s3s6;s8;s1s9;s6;s7;s4s9;s13;s3s5s14;s4;s6;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432009 0.000000 4.176499 4.090205 0.000000 4.241878 5.063368 4.183940 0.000000 6.340857 6.204826 2.325415 4.883162 0.000000 2.467440 2.482868 2.427009 4.926949 4.747286 0.000000 1.482786 1.465060 3.726913 5.000447 6.022803 1.562161 0.000000 2.798646 3.009894 1.385488 3.634045 3.595039 1.515129 2.495731 0.000000 2.483347 3.189488 2.425956 2.372472 4.149888 2.554504 2.837985 1.379501 0.000000 1.467247 2.871578 3.813126 2.800457 5.668616 2.997996 2.465564 2.519843 1.519583 0.000000 3.107366 3.865753 3.102090 5.730346 5.212973 1.551168 2.602240 2.514279 3.482474 3.849817 0.000000 2.392823 2.386549 5.010281 6.429647 7.332805 2.609415 1.521799 3.887785 4.314313 3.735105 3.051601 0.000000 3.834679 4.423213 2.802854 1.386941 3.661140 3.852212 4.268942 2.419908 1.447432 2.590500 4.673665 5.757875 0.000000 4.953402 5.249363 2.468363 2.461885 2.430964 4.329747 5.119817 2.819024 2.478708 3.871578 5.049009 6.602817 1.391757 0.000000 5.174665 5.188718 1.490123 3.778229 1.243895 3.840034 4.981279 2.511139 2.913463 4.432990 4.452592 6.366114 2.479579 1.444853 0.000000 5.712101 6.434227 5.127837 1.473222 5.199746 6.265561 6.447456 4.870988 3.738923 4.269945 7.022246 7.893801 2.454207 2.879805 4.324649 0.000000 3.409007 2.616062 2.558376 5.653989 4.727184 1.107857 2.178189 2.133903 3.333498 3.908620 2.176521 2.954044 4.492281 4.748785 4.014681 6.922104 0.000000 2.120206 2.740278 4.423869 2.881206 6.161698 3.675192 2.885094 3.202316 2.171339 1.109149 4.756026 4.098670 2.952441 4.254761 4.936014 4.263057 4.405430 0.000000 2.055401 3.924624 4.486539 2.685815 6.155333 3.828983 3.360500 3.287721 2.170384 1.102267 4.362998 4.448037 2.851727 4.179866 4.926625 4.054997 4.832357 1.785121 0.000000 3.640982 4.163172 4.022150 6.751730 6.112739 2.199653 2.921636 3.473241 4.461305 4.646804 1.103330 2.812401 5.719703 6.106043 5.434857 8.078714 2.480786 5.473390 5.187453 0.000000 2.758303 4.209091 3.627146 5.439750 5.663577 2.192751 2.806471 2.833969 3.404810 3.511804 1.103785 3.232924 4.570245 5.128653 4.794538 6.740367 3.093707 4.529462 3.767738 1.794092 0.000000 4.029002 4.665078 2.775851 5.927594 4.570258 2.189920 3.547336 2.699179 3.806329 4.510042 1.103324 4.112824 4.749284 4.827021 4.013397 7.080742 2.552636 5.443198 4.973186 1.785851 1.796081 0.000000 2.552944 3.351736 5.334499 6.702781 7.642182 2.953261 2.169147 4.222623 4.625206 3.999101 2.835394 1.100797 6.059237 6.913707 6.682662 8.163963 3.489523 4.563174 4.487083 2.479057 2.753435 3.920937 0.000000 3.368683 2.728111 5.152396 7.163875 7.424581 2.816449 2.171219 4.244886 4.933132 4.603059 3.230073 1.102766 6.349860 7.027854 6.586386 8.600731 2.747973 4.934086 5.405415 2.733288 3.714774 4.166021 1.801269 0.000000 2.688532 2.510133 5.840293 6.716977 8.142647 3.529678 2.141837 4.637214 4.824510 3.971079 4.110264 1.101622 6.230085 7.202834 7.118604 8.179458 3.856184 4.085451 4.642610 3.901553 4.172481 5.181008 1.790723 1.791744 0.000000 2.814004 0.992989 3.495302 4.462932 5.438303 2.518064 2.031451 2.564443 2.702558 2.770005 4.043346 3.252095 3.747803 4.465565 4.433752 5.750568 2.583670 2.575325 3.870314 4.529352 4.437499 4.660068 4.138626 3.533735 3.486364 0.000000 5.951725 6.250894 3.448351 2.780212 2.701122 5.419311 6.188159 3.909999 3.483363 4.771772 6.094119 7.679509 2.183590 1.091359 2.152657 2.600315 5.806670 5.061227 4.952811 7.159114 6.136524 5.802074 7.984884 8.113377 8.249454 5.426887 0.000000 6.063997 6.910486 6.090905 2.051813 6.294157 6.976599 6.955255 5.674348 4.422434 4.618340 7.731946 8.335637 3.321000 3.946207 5.388105 1.098730 7.693505 4.475761 4.240228 8.760395 7.350777 7.891161 8.584367 9.124830 8.501982 6.305398 3.694993 0.000000 6.158078 7.075301 5.186759 2.131227 4.979431 6.532007 6.907096 5.102062 4.106479 4.793187 7.083905 8.339018 2.771419 2.866920 4.238682 1.105354 7.216303 5.004378 4.475515 8.173931 6.758791 7.003913 8.501682 9.030987 8.732000 6.406170 2.394541 1.807567 0.000000 6.241096 6.563454 5.186531 2.131318 4.985274 6.539217 6.776395 5.104346 4.111554 4.803857 7.444803 8.267948 2.773746 2.869721 4.242821 1.105373 7.043433 4.656721 4.804550 8.487041 7.312503 7.456146 8.657439 8.880486 8.549408 5.768267 2.397827 1.807458 1.812144 0.000000 0.8038855 0.3975173 0.2981588 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7145 LenP2D= 23982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.74D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -802.287332596534 -802.377422413526 -0.090089816992 -802.402701082548 -0.025278669022 -802.058392048619 0.344309033929 -802.628633788746 -0.570241740127 -802.644113962058 -0.015480173312 -802.647297065322 -0.003183103264 -802.647450143869 -0.000153078547 -802.647496312546 -0.000046168677 -802.647499667734 -0.000003355188 -802.647678911574 -0.000179243840 -802.647678791288 0.000000120286 -802.647679263077 -0.000000471789 -802.647679398634 -0.000000135557 -802.647679452182 -0.000000053547 -802.647679455343 -0.000000003161 -802.647679455401 -0.000000000059 -802.647679455423 -0.000000000022 -802.647679455460 -0.000000000037 -802.647679455 19 8.000629574781e+02 -4.265114305485e+03 1.468546407606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.19281239e-01 -1.16729300e+00 2.50003497e-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 8 8 8 8 8 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 0.013891956 -0.005813297 -0.016856147 0.015777449 -0.014197321 0.011191301 0.046924910 0.003800711 -0.000016015 -0.003127986 -0.003416583 -0.027014354 -0.015220496 0.038158214 0.009045369 -0.009989314 0.010513455 -0.006408169 0.013224237 0.022970196 -0.002407855 0.014909513 0.021989654 0.011778326 -0.008340077 -0.018372890 -0.003584148 -0.003978955 -0.004994436 -0.002840378 0.004383766 0.006220882 -0.005007990 0.000370768 -0.007112976 0.000799796 0.022252832 -0.007005611 -0.007616724 -0.010792695 0.024037253 0.005042153 -0.041405849 -0.040566558 -0.010623234 -0.010967535 -0.027601044 0.019706211 0.001883799 0.003367996 0.005142874 -0.004370973 -0.007171604 0.007377858 -0.001238989 -0.002058503 -0.003855601 0.005655773 0.001896476 0.000460875 -0.000239923 -0.004926309 -0.003082619 -0.004496535 0.003122344 0.000873948 -0.001869880 0.001752499 -0.004483245 -0.001047632 0.005058917 0.002527739 -0.000994088 -0.005350261 0.002458489 -0.017439894 0.003443891 0.008004618 -0.005428314 0.002304215 -0.000126342 -0.000477453 -0.004481702 -0.002927094 -0.005107169 0.002567332 0.006845670 0.007258752 0.001865059 0.005594686 0.046924910 0.013034176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.682055779234 -802.682076494445 -0.000020715211 -802.682070598900 0.000005895545 -802.682076992692 -0.000006393793 -802.682101527326 -0.000024534634 -802.682101724278 -0.000000196952 -802.682101689126 0.000000035152 -802.682101861734 -0.000000172609 -802.682101875131 -0.000000013396 -802.682101875409 -0.000000000278 -802.682101875578 -0.000000000169 -802.682101875605 -0.000000000027 -802.682101876 12 7.990176302604e+02 -4.215244340872e+03 1.444602895856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.834631 -18.827946 -18.775456 -18.773929 -18.756849 -10.033743 -10.016245 -10.012104 -9.998625 -9.978517 -9.963746 -9.942391 -9.935862 -9.931444 -9.897926 -9.889386 -1.017094 -1.010277 -0.976866 -0.949999 -0.918178 -0.781442 -0.754535 -0.723104 -0.687100 -0.666585 -0.637386 -0.599431 -0.590214 -0.570498 -0.525481 -0.505828 -0.498951 -0.479487 -0.453295 -0.450122 -0.433776 -0.432867 -0.420684 -0.406599 -0.403403 -0.387688 -0.379159 -0.374630 -0.360538 -0.351323 -0.345231 -0.343026 -0.340517 -0.330565 -0.322242 -0.312973 -0.308876 -0.299193 -0.291279 -0.254441 -0.244858 -0.234726 -0.224184 -0.212734 -0.092837 -0.040341 0.008931 0.035923 0.040667 0.054035 0.060186 0.070899 0.090977 0.101236 0.105346 0.108913 0.116661 0.121753 0.127360 0.140483 0.143720 0.146127 0.154064 0.156325 0.161044 0.166400 0.176464 0.181009 0.184070 0.195360 0.203912 0.208501 0.209543 0.220669 0.237792 0.247350 0.255938 0.261134 0.264970 0.275853 0.285806 0.296773 0.310199 0.311752 0.325681 0.330378 0.341026 0.347972 0.352346 0.361597 0.371261 0.375720 0.385329 0.396280 0.404862 0.412145 0.431050 0.439360 0.464425 0.469953 0.474043 0.482623 0.494634 0.504643 0.506959 0.535234 0.541825 0.566921 0.598916 0.640891 0.673413 0.681246 0.728012 0.738066 0.757773 0.758138 0.777169 0.795473 0.816078 0.821920 0.840333 0.863911 0.875256 0.891143 0.907596 0.914602 0.933037 0.949908 0.983559 0.988296 1.003888 1.022866 1.028087 1.038483 1.060943 1.068637 1.088212 1.091136 1.103557 1.108450 1.114929 1.130928 1.149249 1.184739 1.210035 1.240125 1.271060 1.296934 1.353023 1.379317 1.409931 1.656267 1.676072 1.726153 1.781376 1.835382 22.291306 22.469025 22.485784 22.493757 22.542997 22.578877 22.628078 22.633234 22.661390 22.673281 22.748020 41.504696 41.512452 41.524667 41.563948 41.572220 29.116147 29.114799 29.116954 29.116874 29.116833 15.956996 15.962583 15.955839 15.954793 15.958039 15.957894 15.951534 15.956102 15.952960 15.956382 15.954482 2.478225 2.568267 2.331802 2.733843 2.681207 1.803205 1.634322 1.644327 1.635490 1.570479 1.672200 1.589425 1.773900 1.748112 1.759377 1.547083 1.476921 1.802902 1.375629 1.196999 1.454069 1.155051 1.355687 1.490917 1.435059 1.473664 1.534365 2.092535 1.303264 1.471948 1.340459 1.379093 1.361655 1.606721 2.181662 1.797163 1.949969 1.981959 2.141017 1.996610 2.311096 2.448892 2.316724 1.806312 1.988797 1.896928 2.009725 1.572396 2.417033 2.045335 2.172514 1.366589 1.608952 1.718915 1.406127 1.610428 1.838495 1.773971 1.464271 1.550254 1.183368 1.258148 1.536921 1.309346 1.681370 1.598092 1.324001 1.556858 1.281993 1.598630 1.538410 1.262042 2.268651 1.494631 1.649312 1.812857 1.694376 1.935474 1.382138 1.189382 1.577238 1.663075 1.645938 1.894680 1.905107 1.793579 1.878565 1.678702 1.869868 2.058595 1.787070 1.655760 1.788391 2.295221 2.093108 2.476481 1.995428 1.997695 2.899362 1.962525 2.094512 1.792274 1.793447 1.913177 2.175441 2.617529 2.263040 2.992018 2.397333 2.168994 2.451123 2.317656 2.527331 2.646133 2.660995 2.590826 2.600103 2.591869 2.789403 2.964318 2.819673 2.716763 3.022768 2.666286 2.736409 2.819062 2.995570 2.830052 2.817561 2.719089 2.894283 2.919631 2.601450 2.666820 2.720393 2.793116 2.734554 2.750883 2.830029 2.783354 2.656768 2.687354 2.743487 2.982496 2.905663 3.085567 2.890325 3.218136 3.021561 3.049007 3.038248 5.207321 5.131224 5.361256 5.424031 5.228565 57.408060 57.404715 57.391028 57.408722 57.408271 57.399568 57.394395 57.385559 57.396697 57.389622 57.397672 105.843642 105.845621 105.843778 105.840141 105.846461 7.990176302604D+02 PT3422.400S 2017-09-14T02:30:53.000+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 O O O O O 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 -0.228138 -0.416088 -0.190422 -0.255689 -0.202825 -0.223120 0.279965 0.154236 0.037186 -0.420601 -0.745783 -0.762725 0.330619 -0.470657 0.109586 -0.548252 0.265179 0.239195 0.270714 0.240886 0.241080 0.248123 0.239847 0.225645 0.254480 0.353666 0.281357 0.247030 0.232315 0.213190 0.00000 -10.03374 -10.01624 -10.01210 -9.99862 -9.97852 -9.96375 -9.94239 -9.93586 -9.93144 -9.89793 -9.88939 -1.01709 -1.01028 -0.97687 -0.95000 -0.91818 -0.78144 -0.75454 -0.72310 -0.68710 -0.66659 -0.63739 -0.59943 -0.59021 -0.57050 -0.52548 -0.50583 -0.49895 -0.47949 -0.45329 -0.45012 -0.43378 -0.43287 -0.42068 -0.40660 -0.40340 -0.38769 -0.37916 -0.37463 -0.36054 -0.35132 -0.34523 -0.34303 -0.34052 -0.33056 -0.32224 -0.31297 -0.30888 -0.29919 -0.29128 -0.25444 -0.24486 -0.23473 -0.22418 -0.21273 -0.09284 -0.04034 0.00893 0.03592 0.04067 0.05403 0.06019 0.07090 0.09098 0.10124 0.10535 0.10891 0.11666 0.12175 0.12736 0.14048 0.14372 0.14613 0.15406 0.15633 0.16104 0.16640 0.17646 0.18101 0.18407 0.19536 0.20391 0.20850 0.20954 0.22067 0.23779 0.24735 0.25594 0.26113 0.26497 0.27585 0.28581 0.29677 0.31020 0.31175 0.32568 0.33038 0.34103 0.34797 0.35235 0.36160 0.37126 0.37572 0.38533 0.39628 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2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13242 0.85929 0.94718 0.91800 1.07772 1.12506 1.20091 0.28928 0.30709 0.39529 1.13237 0.85938 0.94736 0.91720 1.09720 1.31716 1.02249 0.32095 0.52087 0.29110 1.13243 0.85920 0.95568 0.90479 1.01707 1.18582 1.20799 0.17776 0.35512 0.44409 1.13233 0.85935 0.94644 0.90133 1.09104 1.05415 1.28424 0.26974 0.25619 0.46859 1.13254 0.85913 0.97846 0.85748 1.17789 1.15053 1.04619 0.34110 0.28954 0.37263 1.17429 0.81400 0.72327 0.61632 0.84010 0.89217 0.90894 0.04237 0.04292 0.14100 1.17466 0.81386 0.76275 0.45261 0.93730 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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 O O O O O 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 -0.252230 -0.426070 -0.239932 -0.263408 -0.205505 -0.195385 0.277926 0.159390 0.068680 -0.419670 -0.721710 -0.748050 0.319190 -0.463569 0.119167 -0.531786 0.262591 0.245337 0.252729 0.233518 0.236746 0.244383 0.233396 0.219474 0.253475 0.351510 0.262041 0.254530 0.236998 0.236231 0.00000 -4.33444472e-01 -1.54349699e+00 -3.15420886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1017 -3.9232 -0.8017 4.1531 -93.8848 -96.9874 -95.5105 25.9024 -1.1436 -4.1239 1.5761 -1.5265 -0.0496 25.9024 -1.1436 -4.1239 -73.5896 -32.7047 -34.5449 -12.8235 -38.4586 -29.5156 -25.4400 5.0266 -19.2156 9.4396 -2961.3891 -1400.9063 -370.5231 98.0449 57.6257 -0.7193 -9.3257 71.2654 13.6334 -733.5835 -619.4750 -302.5636 -29.1318 50.5485 -41.4639 0 -802.6821019 7.861E-9 5.629E-5 1.1718107,-1.1349152,-0.0368955,19.2578081,-0.8502623,-3.0660089 C01 [X(C11H14O5)] -0.4334445 -1.543497 -0.3154209 @ -0.000004426 -0.000033567 -0.000010935 0.000019471 -0.000047030 -0.000006546 -0.000050179 0.000111196 0.000018425 -0.000100025 0.000056125 0.000068686 -0.000100492 0.000144184 0.000010078 -0.000105029 0.000105227 -0.000057755 0.000035036 0.000036589 0.000026294 0.000116364 -0.000143550 -0.000008152 -0.000090339 0.000062214 0.000024380 0.000037938 -0.000017021 0.000001812 0.000005646 0.000007521 -0.000010804 0.000077713 -0.000032076 0.000008057 0.000097901 -0.000147322 -0.000059281 0.000000974 0.000084646 0.000014456 0.000085650 -0.000205931 -0.000045764 0.000143360 -0.000058299 -0.000047422 -0.000001319 -0.000006301 0.000010054 -0.000010814 0.000004041 0.000023555 0.000009334 0.000000768 -0.000004960 0.000004170 -0.000017722 0.000006581 0.000010784 -0.000006568 0.000000116 -0.000003844 -0.000010296 -0.000000023 -0.000012682 -0.000002370 0.000001716 -0.000004555 0.000011477 -0.000003883 -0.000013047 0.000010338 0.000022607 -0.000054502 0.000012458 0.000015419 -0.000022539 0.000001795 -0.000003280 0.000008881 0.000014529 -0.000007110 -0.000044355 0.000033092 0.000001583 -0.000035075 0.000031852 0.000012095 212.1146999999999 AuxInfo=1/0/N:11,12,16,14,10,6,9,13,15,8,7,5,2,4,1,3/CRV:4.3,7.3,8.3,9.3,10.3,12.1/rA:30OOOOO1CCC3C3CCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s3s6;s8;s1s9;s6;s7;s4s9;s13;s3s5s14;s4;s6;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000178233 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:11,12,16,14,10,6,9,13,15,8,7,5,2,4,1,3/CRV:4.3,7.3,8.3,9.3,10.3,12.1/rA:30OOOOO1CCC3C3CCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s3s6;s8;s1s9;s6;s7;s4s9;s13;s3s5s14;s4;s6;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26227.inp" -scrdir="/scratch/" chk=000178233-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178233 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000257 0.000090 0.051665 0.017128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.595289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.9416993319 188 440 188 60 60 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 30 30 30 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 0 212.1146999999999 AuxInfo=1/0/N:11,12,16,14,10,6,9,13,15,8,7,5,2,4,1,3/CRV:4.3,7.3,8.3,9.3,10.3,12.1/rA:30OOOOO1CCC3C3CCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s3s6;s8;s1s9;s6;s7;s4s9;s13;s3s5s14;s4;s6;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432009 0.000000 4.176498 4.090205 0.000000 4.241879 5.063368 4.183941 0.000000 6.340857 6.204826 2.325415 4.883162 0.000000 2.467440 2.482869 2.427009 4.926950 4.747286 0.000000 1.482785 1.465060 3.726912 5.000448 6.022803 1.562161 0.000000 2.798647 3.009894 1.385487 3.634046 3.595039 1.515130 2.495731 0.000000 2.483347 3.189488 2.425956 2.372473 4.149888 2.554504 2.837984 1.379501 0.000000 1.467247 2.871578 3.813126 2.800457 5.668617 2.997996 2.465564 2.519844 1.519584 0.000000 3.107366 3.865753 3.102090 5.730346 5.212973 1.551167 2.602240 2.514279 3.482474 3.849817 0.000000 2.392823 2.386550 5.010281 6.429647 7.332805 2.609415 1.521799 3.887786 4.314313 3.735105 3.051601 0.000000 3.834679 4.423213 2.802854 1.386941 3.661139 3.852213 4.268942 2.419908 1.447432 2.590501 4.673665 5.757875 0.000000 4.953402 5.249363 2.468363 2.461885 2.430964 4.329748 5.119817 2.819024 2.478708 3.871579 5.049009 6.602816 1.391757 0.000000 5.174665 5.188718 1.490123 3.778229 1.243895 3.840034 4.981278 2.511138 2.913462 4.432991 4.452592 6.366114 2.479578 1.444853 0.000000 5.712102 6.434228 5.127838 1.473222 5.199746 6.265562 6.447457 4.870988 3.738924 4.269946 7.022246 7.893801 2.454207 2.879805 4.324649 0.000000 3.409006 2.616062 2.558375 5.653989 4.727184 1.107856 2.178189 2.133902 3.333497 3.908620 2.176521 2.954044 4.492280 4.748784 4.014680 6.922103 0.000000 2.120206 2.740278 4.423868 2.881206 6.161698 3.675192 2.885094 3.202316 2.171338 1.109149 4.756025 4.098670 2.952441 4.254760 4.936013 4.263057 4.405429 0.000000 2.055401 3.924624 4.486539 2.685815 6.155333 3.828983 3.360500 3.287722 2.170384 1.102266 4.362998 4.448037 2.851727 4.179866 4.926624 4.054998 4.832356 1.785120 0.000000 3.640982 4.163173 4.022150 6.751730 6.112739 2.199654 2.921637 3.473242 4.461305 4.646804 1.103330 2.812401 5.719703 6.106043 5.434857 8.078715 2.480787 5.473390 5.187453 0.000000 2.758303 4.209091 3.627145 5.439751 5.663577 2.192751 2.806470 2.833969 3.404810 3.511804 1.103785 3.232924 4.570244 5.128653 4.794538 6.740367 3.093707 4.529462 3.767737 1.794091 0.000000 4.029002 4.665079 2.775851 5.927595 4.570259 2.189920 3.547335 2.699179 3.806330 4.510042 1.103324 4.112824 4.749284 4.827021 4.013397 7.080743 2.552636 5.443198 4.973186 1.785851 1.796080 0.000000 2.552944 3.351737 5.334499 6.702782 7.642183 2.953262 2.169147 4.222624 4.625207 3.999101 2.835395 1.100797 6.059238 6.913707 6.682662 8.163963 3.489523 4.563174 4.487083 2.479058 2.753435 3.920938 0.000000 3.368683 2.728111 5.152395 7.163876 7.424581 2.816449 2.171220 4.244886 4.933132 4.603060 3.230074 1.102767 6.349860 7.027853 6.586386 8.600731 2.747973 4.934086 5.405414 2.733289 3.714774 4.166021 1.801270 0.000000 2.688531 2.510133 5.840292 6.716977 8.142647 3.529678 2.141836 4.637215 4.824510 3.971079 4.110264 1.101622 6.230085 7.202833 7.118604 8.179458 3.856184 4.085451 4.642610 3.901553 4.172480 5.181007 1.790723 1.791744 0.000000 2.814004 0.992989 3.495301 4.462932 5.438302 2.518064 2.031452 2.564443 2.702558 2.770006 4.043346 3.252095 3.747803 4.465565 4.433751 5.750568 2.583670 2.575325 3.870315 4.529352 4.437499 4.660068 4.138627 3.533735 3.486364 0.000000 5.951725 6.250894 3.448351 2.780212 2.701122 5.419311 6.188159 3.909998 3.483363 4.771772 6.094118 7.679509 2.183589 1.091358 2.152657 2.600316 5.806669 5.061226 4.952810 7.159114 6.136524 5.802074 7.984884 8.113377 8.249453 5.426887 0.000000 6.063997 6.910485 6.090905 2.051812 6.294156 6.976599 6.955255 5.674348 4.422434 4.618340 7.731945 8.335636 3.320999 3.946206 5.388105 1.098729 7.693504 4.475760 4.240228 8.760395 7.350776 7.891161 8.584367 9.124829 8.501982 6.305397 3.694993 0.000000 6.158078 7.075301 5.186759 2.131228 4.979431 6.532007 6.907096 5.102062 4.106480 4.793188 7.083904 8.339018 2.771420 2.866919 4.238682 1.105355 7.216302 5.004378 4.475515 8.173931 6.758791 7.003913 8.501683 9.030987 8.731999 6.406170 2.394541 1.807567 0.000000 6.241097 6.563454 5.186532 2.131318 4.985274 6.539217 6.776396 5.104346 4.111555 4.803858 7.444803 8.267949 2.773747 2.869721 4.242821 1.105373 7.043433 4.656722 4.804551 8.487042 7.312503 7.456147 8.657440 8.880487 8.549408 5.768267 2.397827 1.807458 1.812145 0.000000 C11H14O5 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 0 212.1146999999999 AuxInfo=1/0/N:11,12,16,14,10,6,9,13,15,8,7,5,2,4,1,3/CRV:4.3,7.3,8.3,9.3,10.3,12.1/rA:30OOOOO1CCC3C3CCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s3s6;s8;s1s9;s6;s7;s4s9;s13;s3s5s14;s4;s6;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8038855 0.3975173 0.2981588 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= 7750 NPrTT= 39718 LenC2= 7145 LenP2D= 23982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.74D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -802.341429550655 -802.418237188927 -0.076807638272 -802.406099246724 0.012137942203 -802.125668260579 0.280430986145 -802.668957599026 -0.543289338447 -802.677434445345 -0.008476846320 -802.681700005186 -0.004265559840 -802.681800874598 -0.000100869412 -802.681840326293 -0.000039451695 -802.681843451622 -0.000003125328 -802.682038695787 -0.000195244165 -802.682038283751 0.000000412036 -802.682038989995 -0.000000706244 -802.682039116235 -0.000000126240 -802.682039156842 -0.000000040606 -802.682039161051 -0.000000004209 -802.682039161272 -0.000000000222 -802.682039161249 0.000000000023 -802.682039161253 -0.000000000003 -802.682039161 19 7.990179251143e+02 -4.215244868777e+03 1.444603205170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208720. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 3.25D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 1.65D+02 2.35D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 6.71D-01 1.20D-01. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 3.34D-04 1.87D-03. 62 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 5.63D-08 3.08D-05. 6 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 4.89D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 1.52D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.425 1.371 150.906 -3.940 3.652 89.373 280.349 -15.361 324.037 -8.330 21.640 150.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1766.900S 2017-09-14T02:38:33.000+02:00 -18.83463 -18.82794 -18.77545 -18.77393 -18.75685 -10.03374 -10.01624 -10.01210 -9.99860 -9.97852 -9.96374 -9.94236 -9.93586 -9.93144 -9.89793 -9.88938 -1.01709 -1.01027 -0.97686 -0.95000 -0.91818 -0.78144 -0.75453 -0.72310 -0.68710 -0.66658 -0.63739 -0.59943 -0.59021 -0.57050 -0.52548 -0.50582 -0.49895 -0.47948 -0.45329 -0.45012 -0.43377 -0.43286 -0.42068 -0.40659 -0.40340 -0.38769 -0.37916 -0.37463 -0.36054 -0.35132 -0.34523 -0.34302 -0.34052 -0.33056 -0.32224 -0.31297 -0.30887 -0.29919 -0.29128 -0.25444 -0.24486 -0.23472 -0.22419 -0.21273 -0.09283 -0.04033 0.00893 0.03593 0.04069 0.05404 0.06019 0.07089 0.09099 0.10124 0.10535 0.10891 0.11665 0.12175 0.12738 0.14049 0.14371 0.14613 0.15407 0.15633 0.16105 0.16640 0.17647 0.18102 0.18409 0.19537 0.20392 0.20848 0.20954 0.22066 0.23780 0.24737 0.25595 0.26114 0.26501 0.27586 0.28583 0.29678 0.31021 0.31179 0.32571 0.33039 0.34102 0.34801 0.35235 0.36163 0.37129 0.37572 0.38538 0.39628 0.40491 0.41213 0.43104 0.43936 0.46443 0.46997 0.47408 0.48264 0.49466 0.50469 0.50700 0.53525 0.54187 0.56694 0.59899 0.64091 0.67347 0.68126 0.72800 0.73807 0.75777 0.75814 0.77716 0.79547 0.81606 0.82192 0.84034 0.86392 0.87525 0.89115 0.90760 0.91461 0.93305 0.94992 0.98355 0.98830 1.00389 1.02287 1.02808 1.03847 1.06096 1.06865 1.08821 1.09114 1.10360 1.10847 1.11494 1.13093 1.14926 1.18474 1.21004 1.24013 1.27105 1.29693 1.35302 1.37933 1.40991 1.65629 1.67612 1.72618 1.78143 1.83542 22.29132 22.46903 22.48578 22.49376 22.54301 22.57888 22.62807 22.63323 22.66139 22.67329 22.74804 41.50470 41.51246 41.52467 41.56395 41.57222 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 O O O O O 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 -0.252355 -0.426076 -0.240010 -0.263370 -0.205506 -0.195548 0.278203 0.159519 0.068772 -0.419650 -0.721758 -0.748137 0.319033 -0.463466 0.119210 -0.531812 0.262616 0.245325 0.252703 0.233542 0.236740 0.244388 0.233378 0.219477 0.253476 0.351493 0.262033 0.254533 0.237007 0.236238 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 O O O C C C C C C C C C C C -0.252355 -0.074583 -0.240010 -0.263370 -0.205506 0.067068 0.278203 0.159519 0.068772 0.078379 -0.007089 -0.041805 0.319033 -0.201433 0.119210 0.195966 0.00000 -7.03186073e-01 -1.43814457e+00 -3.27306954e-01 1.72425013e+02 1.37125991e+00 1.50906066e+02 -3.94012527e+00 3.65155291e+00 8.93728230e+01 -18.5843 -5.0113 -0.0006 -0.0004 0.0002 9.6407 53.4582 58.8805 122.6617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.1393 58.8354 122.6498 132.5973 157.5353 171.9963 187.8618 200.5410 211.1504 225.0817 237.5231 244.2339 272.8528 283.7958 316.1351 328.6130 378.0136 397.2532 410.0999 437.7400 481.0103 497.1920 550.7901 560.3552 585.5513 622.6222 658.8365 672.0902 685.8279 703.8123 734.5287 783.9991 822.9305 824.0092 877.3548 901.4442 982.1731 995.2662 1003.3991 1034.4224 1063.8743 1072.2075 1091.2103 1105.6893 1114.1779 1133.9276 1147.1840 1171.0886 1195.3718 1204.4823 1218.8847 1222.8122 1289.6506 1307.7873 1336.3804 1352.7399 1384.7317 1394.7116 1410.8969 1447.4431 1455.0066 1464.0261 1464.8901 1468.0377 1470.6422 1479.7715 1483.4158 1561.3614 1622.0618 1709.7431 2971.9304 2982.0806 2996.0802 3008.9967 3013.7409 3072.3370 3079.8086 3097.9877 3102.7775 3115.8841 3126.2646 3143.3433 3194.8392 3525.6027 4.7822 3.5980 4.5486 4.1181 3.5621 2.1649 1.0530 2.8052 2.6721 3.6146 1.6227 1.7030 2.1593 3.6376 3.3665 3.0399 2.1123 3.2933 2.1116 5.1099 5.0713 6.3449 4.7364 4.7135 6.4649 4.3039 6.3844 5.7031 4.3543 5.0145 5.2641 4.1420 2.8695 1.6101 2.9643 2.8666 2.7017 2.0998 4.3226 1.6001 2.4755 2.6185 3.2162 2.2245 1.2657 2.0668 1.7374 2.3215 2.5147 1.2642 1.7257 2.3122 1.4080 2.0266 1.3902 1.9222 1.2103 1.4209 1.8643 1.5412 1.0525 1.1113 1.0731 1.0504 1.0882 1.0524 1.0545 8.2825 8.1516 10.9446 1.0677 1.0318 1.0344 1.0820 1.0366 1.0941 1.1050 1.1004 1.1013 1.1000 1.1004 1.1016 1.0909 1.0655 0.0080 0.0073 0.0403 0.0427 0.0521 0.0377 0.0219 0.0665 0.0702 0.1079 0.0539 0.0598 0.0947 0.1726 0.1982 0.1934 0.1778 0.3062 0.2092 0.5769 0.6913 0.9241 0.8466 0.8720 1.3060 0.9830 1.6328 1.5178 1.2067 1.4635 1.6734 1.5000 1.1450 0.6441 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