Gaussian 09 GINC-KIMIK2063 CBGUSER 000078605 EM64L-G09RevD.01 13-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 160.12779999999998 0 1 AuxInfo=1/0/N:13,11,12,9,10,3,4,5,6,7,2,8,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29935.inp" -scrdir="/scratch/" chk=000078605.chk nprocshared=4 mem=3GB #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 000078605 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 16 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 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 8 3 4 7 14 5 15 16 6 17 18 8 19 20 8 21 22 9 10 11 23 12 24 13 25 13 26 27 1.23 1.5397 1.5397 1.518 1.0997 1.5239 1.0969 1.0982 1.5239 1.0962 1.0969 1.5119 1.0953 1.095 1.5119 1.0951 1.0954 1.3931 1.3931 1.3949 1.0866 1.3948 1.0838 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 8 8 19 4 4 4 8 8 21 2 2 9 1 1 5 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 9 10 10 5 6 6 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 110.235 111.8233 108.2707 111.8039 106.9664 107.5197 111.569 110.3424 109.6761 109.1728 109.3579 106.5911 111.5677 111.2071 110.6774 106.5447 109.3337 107.3339 110.6493 110.9329 109.8211 108.1215 109.1048 108.145 110.6456 109.9008 110.9203 109.1045 108.109 108.0919 119.8779 119.8741 120.248 121.6223 121.6103 116.5319 119.8782 120.8176 119.3041 119.8746 122.9107 117.1938 120.0 120.0083 119.9916 120.0003 120.041 119.9575 119.9989 120.0044 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 4 4 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 4 4 21 21 22 22 2 2 10 10 2 2 9 9 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 9 10 9 10 9 10 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 1 6 1 6 1 6 1 5 1 5 1 5 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 -57.3916 -178.9385 63.9328 177.5764 56.0295 -61.0993 59.3019 -62.245 -179.3737 57.3996 -61.4047 179.3841 -177.5573 63.6384 -55.5728 -60.1034 -178.9077 61.8811 -90.0245 89.9978 145.8175 -34.1601 28.6966 -151.281 52.645 -67.357 173.151 174.8673 54.8653 -64.6267 -68.864 171.134 51.642 -52.6592 -173.2143 67.3164 68.8877 -51.6674 -171.1367 -175.4155 64.0294 -55.4399 135.2675 -50.2236 -103.0601 71.4488 14.3355 -171.1556 -135.2603 50.2301 -14.2319 171.2585 103.0932 -71.4164 -179.977 0.1642 0.0005 -179.8583 179.9774 -1.7348 -0.0001 178.2876 -0.0061 -179.9341 179.8549 -0.0732 0.0052 179.6137 -178.3787 1.2298 0.0112 -179.8968 179.9392 0.0312 -0.0108 179.8972 -179.6196 0.2884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5332 LenP2D= 18564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.41D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00424 0.00575 0.00599 0.01591 0.01696 0.01995 0.02154 0.02157 0.02160 0.02164 0.02166 0.02185 0.02192 0.02243 0.03458 0.03880 0.04155 0.04459 0.04908 0.04937 0.05259 0.05765 0.05921 0.06194 0.07419 0.07989 0.08199 0.08964 0.09172 0.09328 0.09809 0.12624 0.13632 0.15392 0.15980 0.15997 0.16016 0.16030 0.16826 0.17694 0.21963 0.22007 0.22083 0.23540 0.24976 0.26673 0.26726 0.27758 0.28795 0.29769 0.30617 0.30873 0.33102 0.33816 0.33954 0.34003 0.34043 0.34126 0.34208 0.34239 0.34254 0.34767 0.35258 0.35266 0.35272 0.35330 0.36256 0.42375 0.42940 0.45825 0.46200 0.46654 0.47847 0.88526 RFO step: Lambda=-2.85887814D-08. 1 2 3 0.00112349 0.00000102 0.00000000 0.00000084 0.00000019 0.00000019 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 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 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 2.38117 2.93822 2.93997 2.88757 2.10016 2.93549 2.08980 2.09346 2.93561 2.09376 2.08981 2.88876 2.09887 2.08548 2.88853 2.08549 2.09883 2.67988 2.68456 2.67192 2.07387 2.66827 2.07324 2.67051 2.07116 2.67342 2.07123 2.07059 1.91530 1.95823 1.87567 1.95313 1.87485 1.88279 1.95363 1.91845 1.90870 1.91303 1.90539 1.86234 1.95259 1.90788 1.91836 1.90720 1.91325 1.86233 1.95097 1.89878 1.94763 1.88185 1.90187 1.88026 1.95084 1.94778 1.89826 1.90233 1.88176 1.88037 2.10463 2.11540 2.06314 2.13576 2.13589 2.01153 2.11368 2.08124 2.08827 2.11043 2.09307 2.07969 2.09596 2.09211 2.09512 2.09910 2.09115 2.09293 2.08406 2.09987 2.09925 -0.98984 -3.12010 1.12398 3.11052 0.98026 -1.05884 1.04366 -1.08660 -3.12570 0.99053 -1.12433 3.12030 -3.10690 1.06142 -0.97713 -1.04349 3.12484 1.08628 -2.09891 1.04805 2.02242 -1.11381 -0.03626 3.11069 0.91781 -1.15836 3.05265 3.05116 0.97499 -1.09718 -1.19793 3.00909 0.93692 -0.91948 -3.05495 1.15616 1.19578 -0.93969 -3.01177 -3.05218 1.09554 -0.97654 2.28294 -0.85623 -1.91408 1.22994 0.12211 -3.01705 -2.28177 0.85740 -0.12050 3.01867 1.91602 -1.22800 -3.13680 0.00450 -0.00041 3.14089 3.13688 -0.00543 0.00053 3.14140 0.00010 -3.14106 -3.14119 0.00083 -0.00035 3.14117 -3.14122 0.00029 0.00009 -3.14116 3.14125 0.00000 0.00003 3.14128 -3.14149 -0.00024 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00003 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 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00010 0.00001 -0.00005 -0.00016 -0.00001 0.00000 -0.00030 0.00001 0.00000 -0.00003 0.00004 0.00002 0.00010 0.00002 0.00006 0.00002 -0.00004 -0.00007 0.00000 -0.00001 0.00004 0.00002 -0.00001 -0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00019 -0.00015 0.00002 -0.00003 0.00014 0.00013 -0.00011 -0.00008 -0.00005 -0.00006 -0.00001 -0.00011 -0.00011 0.00016 0.00004 0.00003 0.00044 0.00007 0.00002 -0.00022 -0.00008 -0.00025 0.00048 0.00011 0.00010 -0.00015 -0.00033 -0.00025 0.00001 -0.00004 0.00003 -0.00010 -0.00018 0.00028 -0.00003 -0.00001 0.00004 0.00000 -0.00009 0.00009 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00008 -0.00017 -0.00012 0.00013 0.00003 0.00009 0.00003 -0.00006 -0.00001 0.00015 0.00002 0.00012 0.00004 -0.00009 0.00000 -0.00007 -0.00020 -0.00011 -0.00137 -0.00121 -0.00122 -0.00107 -0.00114 -0.00098 -0.00077 -0.00080 -0.00055 -0.00056 -0.00059 -0.00033 -0.00069 -0.00073 -0.00047 0.00058 0.00036 0.00053 0.00055 0.00032 0.00050 0.00070 0.00047 0.00065 0.00250 0.00173 0.00270 0.00194 0.00223 0.00147 -0.00233 -0.00156 -0.00197 -0.00120 -0.00253 -0.00176 0.00019 0.00008 0.00004 -0.00008 -0.00021 -0.00030 -0.00006 -0.00015 -0.00001 0.00002 0.00010 0.00014 0.00006 0.00005 0.00014 0.00014 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00003 0.00009 -0.00006 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00007 0.00000 0.00001 -0.00002 0.00005 0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00006 0.00003 -0.00010 0.00007 -0.00002 0.00007 -0.00002 -0.00018 0.00003 0.00007 0.00008 0.00002 0.00002 -0.00002 0.00006 -0.00002 0.00004 -0.00008 0.00020 0.00002 0.00005 -0.00014 -0.00008 -0.00006 0.00013 0.00007 -0.00002 -0.00008 -0.00006 -0.00005 0.00009 -0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00007 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00008 -0.00010 -0.00005 0.00001 -0.00014 -0.00009 -0.00003 0.00008 0.00010 0.00018 0.00013 0.00015 0.00023 0.00024 0.00026 0.00034 -0.00011 0.00000 -0.00012 0.00000 -0.00017 -0.00006 -0.00016 -0.00013 -0.00009 -0.00036 -0.00032 -0.00029 -0.00024 -0.00021 -0.00017 0.00009 0.00004 0.00008 0.00006 0.00002 0.00006 -0.00003 -0.00007 -0.00003 0.00061 0.00042 0.00066 0.00048 0.00047 0.00028 -0.00062 -0.00043 -0.00049 -0.00031 -0.00063 -0.00045 -0.00005 0.00010 -0.00016 -0.00002 0.00007 0.00014 0.00018 0.00025 0.00007 0.00006 -0.00007 -0.00009 -0.00011 -0.00008 -0.00018 -0.00015 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00001 -0.00017 0.00000 0.00000 -0.00024 0.00000 0.00000 -0.00003 0.00007 0.00002 0.00003 0.00002 0.00007 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00005 0.00009 -0.00007 -0.00001 0.00004 0.00012 -0.00005 -0.00008 0.00000 0.00004 -0.00003 0.00002 -0.00013 -0.00005 0.00015 0.00007 -0.00006 0.00063 0.00009 0.00007 -0.00036 -0.00016 -0.00032 0.00061 0.00018 0.00008 -0.00023 -0.00039 -0.00030 0.00009 -0.00008 -0.00001 -0.00013 -0.00017 0.00030 -0.00001 -0.00004 0.00005 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00010 -0.00015 -0.00004 0.00002 -0.00002 0.00009 -0.00011 -0.00015 -0.00004 0.00023 0.00012 0.00029 0.00017 0.00006 0.00024 0.00017 0.00006 0.00023 -0.00148 -0.00121 -0.00134 -0.00107 -0.00132 -0.00104 -0.00093 -0.00093 -0.00064 -0.00092 -0.00091 -0.00062 -0.00094 -0.00094 -0.00064 0.00067 0.00040 0.00062 0.00061 0.00034 0.00056 0.00067 0.00040 0.00062 0.00310 0.00215 0.00336 0.00241 0.00270 0.00175 -0.00294 -0.00199 -0.00246 -0.00151 -0.00316 -0.00221 0.00014 0.00017 -0.00013 -0.00009 -0.00015 -0.00016 0.00012 0.00011 0.00006 0.00008 0.00003 0.00005 -0.00005 -0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 2.38120 2.93819 2.94001 2.88755 2.10015 2.93532 2.08980 2.09346 2.93536 2.09376 2.08981 2.88874 2.09893 2.08549 2.88856 2.08551 2.09891 2.67988 2.68457 2.67191 2.07387 2.66826 2.07325 2.67051 2.07115 2.67340 2.07123 2.07059 1.91521 1.95828 1.87576 1.95305 1.87485 1.88283 1.95375 1.91840 1.90862 1.91303 1.90542 1.86231 1.95261 1.90775 1.91831 1.90734 1.91332 1.86227 1.95160 1.89887 1.94770 1.88149 1.90171 1.87994 1.95146 1.94796 1.89834 1.90210 1.88137 1.88007 2.10472 2.11532 2.06313 2.13563 2.13572 2.01183 2.11367 2.08120 2.08832 2.11045 2.09302 2.07971 2.09597 2.09213 2.09508 2.09908 2.09115 2.09295 2.08407 2.09985 2.09927 -0.98995 -3.12025 1.12394 3.11055 0.98024 -1.05875 1.04355 -1.08675 -3.12574 0.99075 -1.12421 3.12059 -3.10673 1.06149 -0.97690 -1.04332 3.12490 1.08651 -2.10039 1.04684 2.02107 -1.11488 -0.03758 3.10965 0.91687 -1.15929 3.05201 3.05025 0.97408 -1.09780 -1.19887 3.00815 0.93627 -0.91881 -3.05455 1.15677 1.19639 -0.93935 -3.01121 -3.05151 1.09594 -0.97592 2.28604 -0.85407 -1.91072 1.23235 0.12482 -3.01530 -2.28471 0.85541 -0.12296 3.01715 1.91286 -1.23021 -3.13666 0.00467 -0.00054 3.14080 3.13674 -0.00559 0.00065 3.14151 0.00017 -3.14097 -3.14116 0.00088 -0.00040 3.14114 -3.14126 0.00028 0.00010 -3.14115 3.14124 -0.00001 0.00001 3.14126 -3.14153 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.006332 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.723309e-08 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 8 3 4 7 14 5 15 16 6 17 18 8 19 20 8 21 22 9 10 11 23 12 24 13 25 13 26 27 1.2601 1.5548 1.5558 1.528 1.1114 1.5534 1.1059 1.1078 1.5535 1.108 1.1059 1.5287 1.1107 1.1036 1.5285 1.1036 1.1107 1.4181 1.4206 1.4139 1.0974 1.412 1.0971 1.4132 1.096 1.4147 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 8 8 19 4 4 4 8 8 21 2 2 9 1 1 5 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 9 10 10 5 6 6 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 109.7388 112.1985 107.4678 111.906 107.4211 107.8761 111.9347 109.9189 109.3605 109.6088 109.1706 106.7044 111.8751 109.3134 109.9141 109.2742 109.6211 106.7034 111.7824 108.7918 111.5908 107.8222 108.9692 107.7311 111.7752 111.5998 108.7623 108.9957 107.8167 107.7375 120.5865 121.2035 118.2093 122.3699 122.3776 115.2524 121.1047 119.2463 119.649 120.9187 119.9238 119.1575 120.0895 119.869 120.0415 120.2696 119.8141 119.9163 119.4081 120.3135 120.2784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 4 4 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 4 4 21 21 22 22 2 2 10 10 2 2 9 9 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 9 10 9 10 9 10 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 1 6 1 6 1 6 1 5 1 5 1 5 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 -56.7139 -178.7688 64.3991 178.2198 56.1649 -60.6672 59.7973 -62.2576 -179.0897 56.753 -64.4196 178.7797 -178.0123 60.815 -55.9856 -59.7875 179.0399 62.2392 -120.2586 60.0487 115.8759 -63.8168 -2.0777 178.2295 52.5865 -66.3692 174.9041 174.8187 55.8631 -62.8636 -68.6363 172.408 53.6813 -52.6824 -175.0358 66.243 68.5129 -53.8405 -172.5617 -174.8769 62.7697 -55.9516 130.8026 -49.0583 -109.6687 70.4704 6.9966 -172.8643 -130.7356 49.1253 -6.9041 172.9568 109.7799 -70.3592 -179.7252 0.258 -0.0235 179.9597 179.7302 -0.3112 0.0304 179.989 0.006 -179.9692 -179.9772 0.0476 -0.0198 179.9757 -179.9788 0.0168 0.0052 -179.9752 179.9804 0.0 0.0016 179.982 -179.9939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,9,10,3,4,5,6,7,2,8,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108990 0.000000 3.537179 1.539728 0.000000 3.536979 1.539710 2.526145 0.000000 2.397692 2.533452 1.523943 2.969680 0.000000 2.397550 2.533396 2.969716 1.523917 2.571803 0.000000 5.493716 1.517968 2.532335 2.532030 3.883724 3.883479 0.000000 1.229984 2.911118 2.496685 2.496605 1.511940 1.511936 4.344956 0.000000 6.588026 2.520258 3.355011 3.756245 4.679249 4.979903 1.393071 5.395963 0.000000 5.925038 2.520276 3.354778 2.897315 4.709911 4.389932 1.393147 4.913438 2.415944 0.000000 7.849925 3.803728 4.579409 4.880650 5.988191 6.225658 2.412975 6.684067 1.394905 2.789748 0.000000 7.302309 3.803633 4.579134 4.254979 6.012078 5.764516 2.412913 6.300860 2.789662 1.394807 2.415962 0.000000 8.159788 4.304211 5.082002 5.081223 6.556129 6.555475 2.786243 7.068871 2.415901 2.416042 1.394736 1.394993 0.000000 4.446272 1.099745 2.154514 2.137378 2.750404 2.736648 2.125734 3.218720 2.608320 3.353785 3.980336 4.504085 4.752330 0.000000 4.429776 2.179037 1.096901 3.483698 2.150249 3.969129 2.756962 3.440733 3.136957 3.736268 4.296862 4.751986 4.983244 2.506382 0.000000 3.626444 2.171543 1.098234 2.794122 2.153611 3.370281 2.786813 2.807146 3.787374 3.157161 4.811314 4.332583 5.036063 3.066180 1.759904 0.000000 3.577423 2.189370 2.795198 1.096160 3.347517 2.115481 2.828760 2.765462 4.199425 2.699934 5.155823 4.029398 5.087573 3.065130 3.803914 2.615722 0.000000 4.429792 2.183247 3.486374 1.096884 3.972658 2.152273 2.758332 3.442324 3.841751 3.007042 4.834041 4.201232 4.981386 2.489041 4.331632 3.795318 1.766687 0.000000 2.985113 2.850589 2.171354 3.434459 1.095296 2.899683 4.226073 2.125039 4.777989 5.270614 6.146064 6.536286 6.907999 2.623127 2.465349 3.067566 4.070840 4.273034 0.000000 2.528647 3.478289 2.157108 3.925094 1.095006 3.485260 4.681790 2.137460 5.436936 5.408111 6.677302 6.653752 7.207062 3.774678 2.511396 2.431938 4.102919 4.975521 1.773619 0.000000 2.528268 3.479049 3.925935 2.158184 3.485469 1.095120 4.682551 2.137538 5.863230 4.943928 7.028628 6.282136 7.207366 3.758421 4.973649 4.128938 2.387725 2.510979 3.882741 4.257171 0.000000 2.985122 2.850076 3.433989 2.171276 2.899304 1.095432 4.225408 2.124974 5.097942 4.960161 6.397583 6.288242 6.906941 2.606818 4.266615 4.090467 3.039117 2.471221 2.802408 3.882658 1.773225 0.000000 6.626980 2.732915 3.428978 4.106542 4.545751 5.085358 2.161582 5.417005 1.086635 3.405305 2.147159 3.876238 3.395882 2.414044 3.023233 4.111764 4.742879 4.235464 4.404133 5.306059 6.063302 5.005457 0.000000 5.428828 2.768315 3.452598 2.627557 4.632119 4.043497 2.180915 4.560340 3.415820 1.083845 3.872417 2.121781 3.378325 3.745936 4.077531 3.030346 2.049083 2.828128 5.346433 5.277171 4.405729 4.797634 4.327403 0.000000 8.726569 4.673165 5.381542 5.834246 6.737209 7.110412 3.397573 7.541939 2.154247 3.875853 1.086106 3.400171 2.153917 4.673707 4.941887 5.699674 6.189052 5.758409 6.773020 7.400231 7.958144 7.176269 2.469953 4.958415 0.000000 7.835503 4.673441 5.380160 4.887329 6.774322 6.382794 3.397770 6.930584 3.875775 2.154524 3.399913 1.086127 2.153803 5.454912 5.632910 4.968376 4.462229 4.797293 7.394010 7.361150 6.758815 7.003862 4.962340 2.434065 4.296691 0.000000 9.218098 5.390270 6.131481 6.131212 7.619630 7.619371 3.872302 8.141946 3.400143 3.400201 2.154016 2.154164 1.086060 5.816700 5.979026 6.034858 6.087673 5.977645 7.972597 8.236618 8.237546 7.971955 4.290897 4.267652 2.480754 2.480337 0.000000 2.3385729 0.3960103 0.3731808 -9.90231 -9.90197 -9.90115 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13249 0.85919 0.97660 0.84474 1.04938 1.25123 1.08753 0.22999 0.40380 0.34859 1.17426 0.81402 0.72037 0.62696 0.87362 0.87958 0.89452 0.01871 0.06296 0.11535 1.17426 0.81417 0.72477 0.62514 0.86088 0.92259 0.89277 0.06873 0.22899 0.15074 1.17424 0.81418 0.72254 0.63559 0.86423 0.88775 0.92988 0.06826 0.12808 0.23242 1.17420 0.81414 0.72709 0.63064 0.89031 0.88774 0.93292 0.08747 0.13848 0.24694 1.17420 0.81412 0.72603 0.63110 0.89171 0.91976 0.89937 0.09484 0.22525 0.16586 1.17436 0.81386 0.75678 0.37599 0.91230 0.88767 0.80426 -0.16080 -0.16546 0.07280 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-596.9314 -122.6062 21.0895 -0.7738 5.0275 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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,9,10,3,4,5,6,7,2,8,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.192951 0.000000 3.598138 1.554841 0.000000 3.597682 1.555767 2.543987 0.000000 2.446858 2.575851 1.553393 2.997175 0.000000 2.446838 2.575767 2.996758 1.553457 2.582041 0.000000 5.575656 1.528035 2.558846 2.555219 3.938329 3.935520 0.000000 1.260063 2.984183 2.551905 2.551748 1.528668 1.528546 4.427207 0.000000 6.751978 2.559540 3.658285 3.622331 4.948112 4.920452 1.418131 5.538360 0.000000 5.979121 2.569483 3.151679 3.178534 4.613461 4.632204 1.420607 4.999808 2.435941 0.000000 8.023075 3.865611 4.844469 4.811997 6.241747 6.215618 2.466166 6.843261 1.413920 2.820383 0.000000 7.380473 3.869409 4.470611 4.484017 5.976762 5.987013 2.464379 6.411645 2.816721 1.411987 2.441685 0.000000 8.301038 4.383050 5.180046 5.168231 6.682854 6.673323 2.855041 7.220529 2.449438 2.451312 1.413174 1.414712 0.000000 4.545913 1.111355 2.165644 2.165832 2.785271 2.784188 2.147686 3.285852 2.596233 3.457057 4.008762 4.611966 4.837452 0.000000 4.502242 2.193648 1.105874 3.508087 2.188378 4.004466 2.781940 3.500671 3.589335 3.416868 4.674929 4.540992 5.077657 2.511931 0.000000 3.665466 2.187877 1.107809 2.811482 2.184140 3.398511 2.809316 2.863598 4.101425 2.866748 5.097687 4.164078 5.128306 3.085450 1.776081 0.000000 3.665654 2.188198 2.811242 1.107969 3.398545 2.185661 2.805182 2.863998 4.067701 2.896296 5.065094 4.178035 5.115138 3.085396 3.819309 2.624360 0.000000 4.501907 2.194405 3.507862 1.105879 4.005074 2.188596 2.775686 3.500674 3.525743 3.458755 4.616549 4.563088 5.056447 2.511856 4.356517 3.819473 1.776203 0.000000 3.078341 2.860068 2.181324 3.439405 1.110672 2.899281 4.249416 2.147026 4.993489 5.183890 6.349207 6.497932 7.003339 2.616101 2.484016 3.091455 4.105392 4.275541 0.000000 2.565324 3.540423 2.211917 3.977871 1.103587 3.508953 4.761666 2.156732 5.804296 5.256129 7.025619 6.576459 7.363729 3.816224 2.568038 2.504710 4.189582 5.031393 1.788319 0.000000 2.565747 3.540823 3.978384 2.212093 3.509304 1.103595 4.758481 2.156975 5.765412 5.284568 6.987467 6.593024 7.350141 3.814895 5.031597 4.191040 2.507588 2.567814 3.890086 4.297403 0.000000 3.078904 2.858120 3.436939 2.180981 2.898248 1.110655 4.244777 2.146835 4.962057 5.200240 6.319686 6.506446 6.991780 2.612791 4.272544 4.103593 3.092426 2.484361 2.776588 3.889456 1.788385 0.000000 6.818389 2.755174 3.891104 3.837632 4.944565 4.900902 2.176285 5.563928 1.097447 3.431690 2.176871 3.914160 3.441078 2.323311 3.767536 4.577415 4.530088 3.671852 4.747653 5.857959 5.796628 4.696724 0.000000 5.392075 2.782433 3.009397 3.068778 4.340883 4.383319 2.185579 4.577139 3.435512 1.097112 3.917402 2.169527 3.438849 3.841942 3.478400 2.380776 2.456902 3.565830 5.109446 4.858997 4.923320 5.146924 4.345601 0.000000 8.928141 4.736805 5.742724 5.698995 7.075110 7.038395 3.454646 7.716228 2.178056 3.916372 1.096008 3.437257 2.179240 4.680969 5.482882 6.095366 6.052152 5.403593 7.053501 7.876044 7.821450 7.011976 2.502645 5.013407 0.000000 7.882409 4.744037 5.177004 5.203024 6.657606 6.678457 3.453537 7.027799 3.912757 2.175760 3.436205 1.096049 2.179311 5.584244 5.280499 4.667286 4.696171 5.323694 7.292632 7.154756 7.188263 7.311614 5.010201 2.491465 4.345297 0.000000 9.367306 5.478760 6.240532 6.227735 7.757202 7.746553 3.950752 8.303568 3.444108 3.444840 2.181908 2.182919 1.095711 5.911227 6.085533 6.139057 6.124775 6.062500 8.078877 8.405809 8.390283 8.066119 4.347530 4.342276 2.514906 2.513811 0.000000 2.2948000 0.3725237 0.3694073 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5315 LenP2D= 18451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.72D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.897330674838 -539.949456875978 -0.052126201140 -540.098610027117 -0.149153151139 -539.542905850745 0.555704176372 -540.102903666679 -0.559997815934 -540.164378675409 -0.061475008730 -540.164856631124 -0.000477955715 -540.164917597977 -0.000060966853 -540.164919505005 -0.000001907028 -540.164935197570 -0.000015692565 -540.164935407469 -0.000000209900 -540.164935373983 0.000000033486 -540.164935505109 -0.000000131126 -540.164935508084 -0.000000002975 -540.164935508603 -0.000000000519 -540.164935508659 -0.000000000056 -540.164935508669 -0.000000000010 -540.164935509 17 5.381365345776e+02 -2.759995162347e+03 9.298697011607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10371587e+00 3.37894986e-01 4.96836827e-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 8 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 0.039179602 -0.013581232 -0.021725910 -0.004588438 -0.006468485 0.000079183 -0.006908006 0.004444929 0.001572996 -0.000780128 0.001288758 0.003641754 0.001117946 -0.002447511 -0.007930122 0.001118091 -0.004582489 -0.003043809 0.026193328 0.000413604 0.004601294 -0.014030497 0.013045829 0.020588359 -0.004931180 0.007976817 0.003516507 -0.006869047 -0.008921828 -0.009585769 -0.007178191 0.008788727 0.003681447 -0.004634793 -0.006968653 -0.005475934 -0.013926218 -0.002099377 -0.002304567 0.001942166 0.005405486 0.005242510 -0.004648732 0.004551436 -0.001009782 -0.001823341 -0.003860457 -0.004874188 -0.003659951 -0.003011511 -0.005862095 -0.004689202 -0.002751498 0.003115211 -0.000264920 0.005453895 0.007090125 0.005619373 0.002803992 -0.002730093 0.005625838 -0.003493799 0.001340591 0.000332331 0.004282951 0.007940863 0.004214622 0.004621781 0.003744527 0.007406572 -0.003249178 0.000304927 -0.004612411 0.004530853 0.002269669 -0.002423677 -0.005406636 -0.003289774 -0.006781138 -0.000766404 -0.000897918 0.039179602 0.008210082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.174917087914 -540.174960135280 -0.000043047366 -540.174960195110 -0.000000059830 -540.174960376431 -0.000000181321 -540.174960389070 -0.000000012639 -540.174960395578 -0.000000006508 -540.174960395602 -0.000000000025 -540.174960395638 -0.000000000036 -540.174960395629 0.000000000009 -540.174960396 9 5.373227063236e+02 -2.736725975628e+03 9.187151204020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 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 -18.753784 -9.987118 -9.917869 -9.917572 -9.909719 -9.909672 -9.908456 -9.908223 -9.908191 -9.907870 -9.907492 -9.906893 -9.906856 -0.947875 -0.786060 -0.758583 -0.696795 -0.687996 -0.676999 -0.642900 -0.570123 -0.560013 -0.546479 -0.517392 -0.480004 -0.466123 -0.422489 -0.413200 -0.412412 -0.399776 -0.396449 -0.382152 -0.380416 -0.372994 -0.354503 -0.349554 -0.328257 -0.326293 -0.317889 -0.314641 -0.302745 -0.291946 -0.287838 -0.280887 -0.229123 -0.221151 -0.194208 -0.064675 -0.041999 -0.039220 0.075231 0.087855 0.090536 0.098368 0.099598 0.104691 0.119659 0.124106 0.130658 0.135360 0.135613 0.152940 0.163530 0.164123 0.173591 0.180094 0.192564 0.199088 0.202118 0.212631 0.216641 0.223813 0.226759 0.239205 0.257322 0.268860 0.271129 0.276791 0.285242 0.303866 0.308032 0.312887 0.323875 0.338992 0.342653 0.348301 0.354399 0.365388 0.369938 0.378254 0.394210 0.399744 0.401694 0.420698 0.423936 0.425169 0.434303 0.462582 0.465864 0.478754 0.485462 0.492099 0.501902 0.517692 0.525566 0.563177 0.572573 0.583051 0.609241 0.620199 0.635954 0.656862 0.691897 0.713901 0.716723 0.759744 0.782375 0.834453 0.868597 0.881430 0.886033 0.906131 0.918189 0.932336 0.942957 0.960710 0.993888 1.012531 1.038765 1.079151 1.110133 1.115330 1.130853 1.167261 1.178398 1.187200 1.215248 1.238771 1.241349 1.261760 1.324480 1.412715 1.423162 1.500725 1.651249 22.313369 22.435226 22.530580 22.553685 22.595496 22.595735 22.638506 22.651916 22.666812 22.676918 22.700749 22.776273 41.533873 29.117154 15.957125 15.955587 15.957326 15.955958 15.955477 15.956260 15.957590 15.957881 15.954881 15.954676 15.955539 15.955814 2.641602 1.435421 1.408796 1.562874 1.407616 1.600457 1.638036 1.377906 1.437721 1.485633 1.379006 1.243095 0.978823 1.322509 1.048295 1.339438 1.364303 1.210364 1.249389 1.333127 1.303722 1.610970 1.145803 1.586215 1.036997 1.125190 1.401198 1.519658 1.305474 1.438072 1.482872 1.132050 1.223740 2.293712 2.033996 1.375056 1.437607 1.079034 1.188649 1.607580 0.997007 1.157137 1.166302 1.209898 1.054036 1.102056 1.217031 1.230253 1.300340 1.292107 1.357911 1.447748 1.433538 1.334364 1.144642 1.499920 0.990949 1.474342 1.062461 1.305777 1.235264 1.492921 1.248663 1.341046 1.314138 1.474690 1.358869 1.528962 1.716037 1.439374 1.794450 1.431603 1.857872 1.770155 1.766156 1.537831 1.664341 1.988116 1.879377 1.881648 2.406539 1.966344 1.993803 1.791910 1.979834 1.921740 2.314371 2.184334 1.643196 2.289337 2.950418 1.914015 2.269545 1.963726 2.143506 1.909377 3.114404 2.474652 2.035760 2.279561 2.458681 1.683008 2.356624 2.405933 2.506953 2.734453 2.633456 2.908968 3.000388 2.888718 2.977879 3.109593 2.952378 3.168445 2.950773 3.105298 2.853466 2.586758 2.743834 2.727818 2.599690 2.808795 2.732755 2.692077 2.596798 2.594450 2.713420 2.717016 2.935451 2.842714 2.952963 5.110039 57.411850 57.413137 57.410973 57.406076 57.405545 57.412003 57.383016 57.387421 57.388609 57.392388 57.392110 57.381935 105.845148 5.373227063236D+02 PT1905.100S 2017-06-13T09:03:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 -0.183541 -0.180349 -0.463034 -0.457175 -0.529922 -0.542246 0.528230 0.192125 -0.456189 -0.387677 -0.236007 -0.265435 -0.248145 0.204656 0.231719 0.228005 0.205077 0.235341 0.230527 0.249106 0.246604 0.232814 0.240636 0.231348 0.230409 0.229980 0.233144 0.00000 -9.90967 -9.90846 -9.90822 -9.90819 -9.90787 -9.90749 -9.90689 -9.90686 -0.94788 -0.78606 -0.75858 -0.69679 -0.68800 -0.67700 -0.64290 -0.57012 -0.56001 -0.54648 -0.51739 -0.48000 -0.46612 -0.42249 -0.41320 -0.41241 -0.39978 -0.39645 -0.38215 -0.38042 -0.37299 -0.35450 -0.34955 -0.32826 -0.32629 -0.31789 -0.31464 -0.30274 -0.29195 -0.28784 -0.28089 -0.22912 -0.22115 -0.19421 -0.06467 -0.04200 -0.03922 0.07523 0.08786 0.09054 0.09837 0.09960 0.10469 0.11966 0.12411 0.13066 0.13536 0.13561 0.15294 0.16353 0.16412 0.17359 0.18009 0.19256 0.19909 0.20212 0.21263 0.21664 0.22381 0.22676 0.23921 0.25732 0.26886 0.27113 0.27679 0.28524 0.30387 0.30803 0.31289 0.32388 0.33899 0.34265 0.34830 0.35440 0.36539 0.36994 0.37825 0.39421 0.39974 0.40169 0.42070 0.42394 0.42517 0.43430 0.46258 0.46586 0.47875 0.48546 0.49210 0.50190 0.51769 0.52557 0.56318 0.57257 0.58305 0.60924 0.62020 0.63595 0.65686 0.69190 0.71390 0.71672 0.75974 0.78237 0.83445 0.86860 0.88143 0.88603 0.90613 0.91819 0.93234 0.94296 0.96071 0.99389 1.01253 1.03876 1.07915 1.11013 1.11533 1.13085 1.16726 1.17840 1.18720 1.21525 1.23877 1.24135 1.26176 1.32448 1.41271 1.42316 1.50072 1.65125 22.31337 22.43523 22.53058 22.55368 22.59550 22.59574 22.63851 22.65192 22.66681 22.67692 22.70075 22.77627 41.53387 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 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 -18.75378 -9.98712 -9.91787 -9.91757 -9.90972 -9.90967 -9.90846 -9.90822 -9.90819 -9.90787 -9.90749 -9.90689 -9.90686 -0.94788 -0.78606 -0.75858 -0.69679 -0.68800 -0.67700 -0.64290 -0.57012 -0.56001 -0.54648 -0.51739 -0.48000 -0.46612 -0.42249 -0.41320 -0.41241 -0.39978 -0.39645 -0.38215 -0.38042 -0.37299 -0.35450 -0.34955 -0.32826 -0.32629 -0.31789 -0.31464 -0.30274 -0.29195 -0.28784 -0.28089 -0.22912 -0.22115 -0.19421 -0.06467 -0.04200 -0.03922 0.07523 0.08786 0.09054 0.09837 0.09960 0.10469 0.11966 0.12411 0.13066 0.13536 0.13561 0.15294 0.16353 0.16412 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13256 0.85914 0.97936 0.85756 1.03140 1.17812 1.15307 0.24865 0.38493 0.37852 1.17431 0.81403 0.71897 0.64660 0.86428 0.87929 0.88301 0.02295 0.10006 0.11014 1.17431 0.81420 0.72309 0.64370 0.84625 0.92437 0.88144 0.06503 0.23784 0.13335 1.17431 0.81420 0.72331 0.64300 0.84698 0.87900 0.92511 0.06811 0.12874 0.24084 1.17426 0.81416 0.72492 0.65223 0.87748 0.88292 0.92165 0.09296 0.13934 0.23180 1.17426 0.81416 0.72499 0.65230 0.87623 0.92118 0.88465 0.09037 0.23049 0.14246 1.17442 0.81393 0.75557 0.40482 0.90355 0.82529 0.84587 -0.16603 -0.01967 -0.08489 1.17471 0.81389 0.79578 0.35022 0.80306 0.81960 0.80249 0.05552 0.08821 0.09421 1.17440 0.81403 0.75186 0.55954 0.91861 0.83562 0.85643 0.08975 0.23764 0.23112 1.17437 0.81403 0.75070 0.54529 0.92632 0.83466 0.85545 0.10932 0.20135 0.18488 1.17442 0.81414 0.75551 0.52180 0.92377 0.82808 0.85058 0.05737 0.15994 0.13487 1.17442 0.81412 0.75471 0.53220 0.91652 0.83161 0.85527 -0.00786 0.19544 0.18074 1.17442 0.81417 0.75479 0.53563 0.93641 0.82350 0.84308 0.13496 0.13123 0.09730 0.51637 0.28523 0.51375 0.25606 0.51403 0.27130 0.51377 0.26952 0.51381 0.25605 0.50694 0.27543 0.50951 0.24482 0.50949 0.24459 0.50694 0.27584 0.51673 0.25146 0.51700 0.25468 0.51620 0.25831 0.51621 0.25919 0.51582 0.25495 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 O 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 -0.203309 -0.213641 -0.443583 -0.443596 -0.511712 -0.511082 0.547134 0.202311 -0.469008 -0.396357 -0.220482 -0.247170 -0.245490 0.198402 0.230182 0.214667 0.216710 0.230140 0.217628 0.245666 0.245919 0.217218 0.231808 0.228322 0.225491 0.224602 0.229228 0.00000 -1.15922199e+00 4.66908549e-01 4.78027307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9464 1.1868 1.2150 3.4009 -93.8621 -75.8360 -74.6494 5.4401 5.2871 3.1434 -12.4129 5.6131 6.7998 5.4401 5.2871 3.1434 -153.6192 2.9931 -0.9607 3.0248 24.1948 21.6238 0.4293 0.3259 -0.4716 -15.8056 -3682.9338 -396.3601 -409.6981 117.6222 92.5917 10.7770 0.4028 -7.3007 5.7739 -622.2486 -612.7677 -120.0424 21.3604 1.6082 8.4242 0 -540.1749604 4.896E-9 1.421E-5 -9.228693,4.173237,5.0554559,4.0446005,3.9308345,2.3370742 C01 [X(C12H14O1)] -1.159222 0.4669085 0.4780273 @ 0.000023369 0.000010809 0.000007181 -0.000023021 -0.000013556 -0.000009305 0.000036427 0.000016064 -0.000010801 0.000026866 0.000004759 0.000018948 -0.000043425 -0.000034852 -0.000016610 -0.000045036 -0.000007165 -0.000044042 0.000007082 0.000035444 0.000028371 -0.000006540 0.000012684 0.000023891 -0.000004158 -0.000011921 -0.000000040 -0.000002899 -0.000002120 -0.000008023 -0.000004960 -0.000009555 -0.000004738 0.000010266 -0.000002832 -0.000006851 0.000000481 -0.000001658 0.000003244 0.000002182 -0.000000900 0.000000435 -0.000007113 0.000001813 0.000009807 -0.000008272 0.000000735 0.000000078 -0.000002151 0.000001658 0.000003367 -0.000001614 -0.000004969 -0.000004042 0.000013260 0.000011096 0.000005265 0.000003628 0.000004377 0.000005914 0.000010239 0.000004132 -0.000001919 0.000013843 0.000000638 0.000006077 0.000000679 -0.000007942 0.000001035 0.000002549 0.000001863 -0.000003379 -0.000002948 -0.000007115 -0.000000023 0.000001042 0.000001189 -0.000002996 0.000000224 -0.000002672 -0.000000843 160.12779999999998 AuxInfo=1/0/N:13,11,12,9,10,3,4,5,6,7,2,8,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000078605 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,11,12,9,10,3,4,5,6,7,2,8,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30655.inp" -scrdir="/scratch/" chk=000078605-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 000078605 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 16 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 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 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 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 (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| 0.000186 0.000057 0.075825 0.031148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.575337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.5131792379 158 368 158 47 47 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 27 27 27 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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,9,10,3,4,5,6,7,2,8,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.192950 0.000000 3.598138 1.554841 0.000000 3.597682 1.555768 2.543987 0.000000 2.446858 2.575851 1.553393 2.997176 0.000000 2.446838 2.575766 2.996757 1.553456 2.582041 0.000000 5.575655 1.528035 2.558846 2.555219 3.938329 3.935519 0.000000 1.260063 2.984183 2.551906 2.551749 1.528669 1.528546 4.427207 0.000000 6.751978 2.559540 3.658286 3.622331 4.948112 4.920452 1.418131 5.538361 0.000000 5.979121 2.569483 3.151679 3.178534 4.613461 4.632203 1.420608 4.999808 2.435941 0.000000 8.023075 3.865612 4.844469 4.811997 6.241748 6.215618 2.466166 6.843262 1.413920 2.820382 0.000000 7.380473 3.869409 4.470612 4.484017 5.976763 5.987012 2.464380 6.411646 2.816721 1.411988 2.441685 0.000000 8.301038 4.383050 5.180046 5.168231 6.682854 6.673323 2.855042 7.220529 2.449437 2.451312 1.413173 1.414712 0.000000 4.545912 1.111355 2.165644 2.165832 2.785272 2.784187 2.147686 3.285852 2.596234 3.457057 4.008763 4.611966 4.837452 0.000000 4.502242 2.193647 1.105873 3.508087 2.188378 4.004465 2.781940 3.500671 3.589334 3.416868 4.674929 4.540992 5.077657 2.511930 0.000000 3.665465 2.187877 1.107809 2.811482 2.184140 3.398510 2.809317 2.863599 4.101426 2.866749 5.097688 4.164079 5.128307 3.085450 1.776082 0.000000 3.665653 2.188198 2.811242 1.107968 3.398545 2.185660 2.805182 2.863999 4.067701 2.896296 5.065093 4.178035 5.115138 3.085395 3.819309 2.624359 0.000000 4.501907 2.194406 3.507863 1.105879 4.005075 2.188597 2.775686 3.500675 3.525743 3.458755 4.616549 4.563089 5.056446 2.511855 4.356517 3.819473 1.776203 0.000000 3.078341 2.860068 2.181323 3.439405 1.110672 2.899281 4.249415 2.147026 4.993489 5.183890 6.349207 6.497932 7.003339 2.616101 2.484016 3.091455 4.105392 4.275542 0.000000 2.565324 3.540423 2.211917 3.977871 1.103586 3.508952 4.761666 2.156732 5.804296 5.256129 7.025620 6.576460 7.363729 3.816224 2.568038 2.504710 4.189582 5.031393 1.788320 0.000000 2.565747 3.540823 3.978384 2.212094 3.509304 1.103596 4.758481 2.156975 5.765413 5.284568 6.987467 6.593024 7.350141 3.814895 5.031597 4.191040 2.507588 2.567814 3.890086 4.297402 0.000000 3.078904 2.858120 3.436939 2.180982 2.898249 1.110656 4.244777 2.146835 4.962058 5.200241 6.319686 6.506447 6.991780 2.612791 4.272544 4.103593 3.092426 2.484362 2.776588 3.889455 1.788386 0.000000 6.818390 2.755174 3.891105 3.837632 4.944565 4.900902 2.176285 5.563928 1.097448 3.431691 2.176872 3.914161 3.441078 2.323311 3.767536 4.577416 4.530088 3.671852 4.747653 5.857960 5.796628 4.696724 0.000000 5.392075 2.782433 3.009397 3.068779 4.340884 4.383319 2.185579 4.577140 3.435511 1.097112 3.917402 2.169527 3.438849 3.841942 3.478401 2.380777 2.456902 3.565830 5.109446 4.858998 4.923320 5.146925 4.345602 0.000000 8.928141 4.736805 5.742724 5.698995 7.075111 7.038395 3.454646 7.716228 2.178056 3.916371 1.096008 3.437257 2.179240 4.680970 5.482882 6.095367 6.052152 5.403593 7.053501 7.876044 7.821450 7.011977 2.502646 5.013407 0.000000 7.882408 4.744037 5.177004 5.203023 6.657606 6.678456 3.453537 7.027799 3.912757 2.175760 3.436205 1.096048 2.179312 5.584244 5.280499 4.667286 4.696171 5.323693 7.292632 7.154756 7.188263 7.311614 5.010201 2.491464 4.345296 0.000000 9.367306 5.478760 6.240533 6.227736 7.757203 7.746553 3.950753 8.303569 3.444108 3.444840 2.181908 2.182919 1.095712 5.911228 6.085533 6.139058 6.124775 6.062500 8.078878 8.405810 8.390284 8.066120 4.347531 4.342276 2.514906 2.513812 0.000000 C12H14O 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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,9,10,3,4,5,6,7,2,8,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2948000 0.3725237 0.3694073 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= 5671 NPrTT= 28756 LenC2= 5315 LenP2D= 18451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.72D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.925028527998 -539.953393104815 -0.028364576817 -540.097708715374 -0.144315610559 -539.572384798314 0.525323917060 -540.123465436584 -0.551080638270 -540.174750869466 -0.051285432882 -540.174790264775 -0.000039395309 -540.174833019771 -0.000042754996 -540.174839800997 -0.000006781225 -540.174841073618 -0.000001272622 -540.174841050269 0.000000023350 -540.174841163087 -0.000000112818 -540.174841208898 -0.000000045812 -540.174841217661 -0.000000008763 -540.174841218147 -0.000000000486 -540.174841218184 -0.000000000036 -540.174841218197 -0.000000000013 -540.174841218 17 5.373233180464e+02 -2.736726706600e+03 9.187153680976e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 2.50D+02 8.80D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 6.76D+01 1.32D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 2.05D-01 6.95D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 4.54D-05 8.67D-04. 45 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 1.69D-08 1.75D-05. 5 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 1.53D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 5.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.949 3.108 114.331 -0.461 -6.293 87.015 279.063 15.866 235.999 -3.232 -24.338 136.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1127.300S 2017-06-13T09:08:26.000+02:00 -18.75378 -9.98711 -9.91786 -9.91756 -9.90972 -9.90967 -9.90845 -9.90821 -9.90818 -9.90786 -9.90749 -9.90688 -9.90685 -0.94787 -0.78605 -0.75857 -0.69679 -0.68800 -0.67700 -0.64290 -0.57012 -0.56001 -0.54648 -0.51739 -0.47999 -0.46611 -0.42248 -0.41320 -0.41241 -0.39977 -0.39645 -0.38215 -0.38042 -0.37299 -0.35450 -0.34957 -0.32826 -0.32629 -0.31789 -0.31464 -0.30274 -0.29195 -0.28784 -0.28089 -0.22912 -0.22115 -0.19421 -0.06467 -0.04200 -0.03923 0.07525 0.08787 0.09053 0.09836 0.09961 0.10470 0.11966 0.12412 0.13066 0.13536 0.13561 0.15295 0.16353 0.16412 0.17358 0.18009 0.19257 0.19908 0.20212 0.21262 0.21664 0.22381 0.22675 0.23921 0.25732 0.26886 0.27114 0.27677 0.28525 0.30387 0.30806 0.31290 0.32391 0.33903 0.34265 0.34830 0.35443 0.36539 0.36994 0.37832 0.39424 0.39974 0.40172 0.42072 0.42396 0.42516 0.43431 0.46257 0.46588 0.47877 0.48546 0.49215 0.50190 0.51770 0.52555 0.56320 0.57261 0.58306 0.60924 0.62021 0.63600 0.65690 0.69192 0.71391 0.71672 0.75978 0.78242 0.83448 0.86863 0.88142 0.88606 0.90614 0.91820 0.93233 0.94295 0.96071 0.99387 1.01257 1.03876 1.07916 1.11014 1.11535 1.13088 1.16727 1.17842 1.18721 1.21526 1.23876 1.24135 1.26177 1.32446 1.41274 1.42314 1.50071 1.65125 22.31338 22.43524 22.53059 22.55369 22.59551 22.59575 22.63852 22.65192 22.66682 22.67693 22.70076 22.77628 41.53387 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 O 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 -0.203331 -0.213138 -0.443802 -0.443651 -0.511700 -0.511240 0.547202 0.202443 -0.469149 -0.396392 -0.220448 -0.247214 -0.245525 0.198317 0.230195 0.214678 0.216668 0.230121 0.217570 0.245659 0.245952 0.217221 0.231858 0.228365 0.225479 0.224626 0.229235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.203331 -0.014821 0.001071 0.003139 -0.048471 -0.048066 0.547202 0.202443 -0.237291 -0.168026 0.005031 -0.022588 -0.016291 0.00000 -1.16301651e+00 -6.39115471e-01 1.71203719e-01 1.69949458e+02 3.10802883e+00 1.14331406e+02 -4.61119480e-01 -6.29283556e+00 8.70153859e+01 -19.8927 -2.8148 -0.0005 -0.0003 0.0005 11.8228 33.2422 50.8992 89.8263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8979 50.7723 89.7461 136.0712 172.4018 239.9502 278.4365 289.3549 403.4377 409.8325 412.8544 464.1235 472.1824 534.8859 592.5921 616.5766 673.7075 706.2520 736.7588 759.4136 768.6398 811.6465 851.6760 873.6406 899.5186 910.4336 948.3914 963.6048 973.8875 990.6019 994.4996 1025.7300 1029.1746 1065.5634 1071.7480 1100.1825 1101.8616 1165.3487 1172.0196 1187.8337 1191.0585 1208.4274 1248.1897 1255.7054 1277.4706 1281.3065 1309.2958 1320.7191 1331.9906 1335.0977 1359.3974 1384.8387 1439.7358 1441.8224 1449.6314 1466.2388 1475.7631 1484.0765 1592.3981 1613.2926 1635.2314 2956.4189 2965.2291 2971.8886 2985.0604 2989.8986 3046.6849 3052.6004 3070.5272 3073.2856 3113.5020 3117.4064 3132.4439 3143.3843 3162.3744 3.7094 6.9092 3.7696 3.5460 2.0317 4.8518 3.5931 2.8945 2.8094 3.2174 2.1448 2.4078 3.5001 3.0179 4.9005 6.4031 4.0214 1.6767 3.4032 1.5288 1.9658 2.3643 1.2473 3.0438 1.4200 1.4729 2.0743 2.3884 1.3902 6.1482 1.3184 2.3260 2.0490 1.2061 1.8134 2.1967 2.1762 2.1431 1.0580 1.2017 1.1458 2.1751 1.4501 1.5919 1.3670 1.4929 1.3540 1.3828 1.3088 1.4821 1.5369 5.2220 1.1062 1.9184 1.1332 1.0860 1.1745 1.9908 5.9276 6.1470 9.2940 1.0821 1.0651 1.0656 1.0607 1.0616 1.1012 1.1014 1.0960 1.0969 1.0873 1.0862 1.0906 1.0957 1.1014 0.0024 0.0105 0.0179 0.0387 0.0356 0.1646 0.1641 0.1428 0.2694 0.3184 0.2154 0.3056 0.4598 0.5087 1.0139 1.4342 1.0754 0.4927 1.0884 0.5195 0.6843 0.9177 0.5330 1.3688 0.6770 0.7193 1.0993 1.3066 0.7769 3.5546 0.7683 1.4419 1.2787 0.8069 1.2273 1.5666 1.5567 1.7147 0.8563 0.9990 0.9577 1.8714 1.3311 1.4789 1.3143 1.4441 1.3675 1.4211 1.3681 1.5565 1.6733 5.9004 1.3510 2.3497 1.4031 1.3755 1.5071 2.5834 8.8559 9.4263 14.6424 5.5727 5.5178 5.5452 5.5688 5.5912 6.0225 6.0470 6.0879 6.1042 6.2098 6.2191 6.3049 6.3790 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