Gaussian 09 GINC-KIMIK2125 CBGUSER 000056535 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,14,9,10,11,12,5,6,7,8,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s2;s7;s7;s8s9;s8s10;s1s3s7;s2;s4;s14;s5;s5;s6;s6;s9;s10;s11;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4089.inp" -scrdir="/scratch/" chk=000056535.chk nprocshared=8 mem=31GB #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 000056535 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 16 16 16 6 13 8 14 13 5 15 25 6 17 18 19 20 9 10 13 11 12 11 21 12 22 23 24 16 26 27 28 29 30 31 32 33 1.4317 1.3682 1.361 1.4268 1.2382 1.4552 1.4571 1.0196 1.5205 1.0974 1.0973 1.0967 1.0966 1.3951 1.3949 1.4543 1.3948 1.3949 1.3948 1.0868 1.3948 1.0864 1.0866 1.086 1.5138 1.0973 1.0955 1.0949 1.0944 1.0948 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 8 5 5 15 4 4 4 6 6 17 1 1 1 5 5 19 9 9 10 2 2 11 7 7 11 7 7 12 8 8 9 8 8 10 1 1 3 2 2 2 16 16 26 4 4 4 28 28 29 14 14 14 31 31 32 1 2 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 15 25 25 6 17 18 17 18 18 5 19 20 19 20 20 10 13 13 11 12 12 11 21 21 12 22 22 9 23 23 10 24 24 3 7 7 16 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 116.8649 117.0744 110.9955 109.6889 109.4228 110.6724 110.9322 110.6637 109.2133 108.7342 106.5091 108.7401 109.0276 109.0529 110.3816 110.4328 109.1763 119.9926 120.0245 119.9829 119.9933 120.0074 119.9993 120.0018 121.1824 118.8157 119.9992 122.5307 117.469 120.0026 120.3134 119.684 120.0044 122.2933 117.6797 123.9819 111.5795 124.4386 109.0088 111.8479 109.185 107.4224 109.7703 109.5763 111.5096 109.4272 111.2317 107.919 109.1392 107.4751 110.9937 110.6087 110.6366 108.7848 108.8299 106.8699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 14 14 8 8 8 15 15 15 25 25 25 5 5 5 25 25 25 4 4 4 17 17 17 18 18 18 10 10 13 13 9 9 13 13 9 9 10 10 2 2 12 12 2 2 11 11 7 7 21 21 7 7 22 22 2 2 2 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 6 6 6 13 13 8 8 14 14 14 5 5 5 5 5 5 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 5 19 20 3 7 11 12 16 26 27 6 17 18 6 17 18 28 29 30 28 29 30 1 19 20 1 19 20 1 19 20 11 21 11 21 12 22 12 22 1 3 1 3 9 23 9 23 10 24 10 24 8 23 8 23 8 24 8 24 31 32 33 31 32 33 31 32 33 179.9974 -59.6032 59.5208 0.0056 -179.9405 150.004 -29.9992 -150.6026 -31.9621 89.4858 -178.2336 60.3729 -57.6241 60.7269 -60.6666 -178.6636 -61.056 179.6255 61.0294 60.1401 -59.1784 -177.7745 179.2602 59.7014 -61.1194 -58.3372 -177.8959 61.2833 57.5089 -62.0498 177.1294 0.0244 -179.9946 -179.9723 0.0086 -0.0106 -179.6135 179.9861 0.3833 179.9472 0.0014 -0.0495 -179.9953 179.9965 -0.0195 -0.0003 179.9837 -179.9827 -1.7527 0.0141 178.2442 -0.0189 179.997 179.9997 0.0156 -0.0086 -178.3191 179.614 1.3035 -179.3956 -58.5454 59.6786 59.2291 -179.9206 -61.6967 -59.8465 61.0037 179.2277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7094 LenP2D= 22849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.65D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00392 0.00453 0.00597 0.00918 0.00973 0.01370 0.01913 0.02024 0.02115 0.02155 0.02156 0.02157 0.02159 0.02160 0.02165 0.02219 0.02237 0.02376 0.04596 0.05352 0.05424 0.05622 0.05657 0.05731 0.05798 0.05821 0.06133 0.06980 0.07613 0.08909 0.10890 0.11214 0.11971 0.12543 0.13383 0.13826 0.14128 0.15784 0.16000 0.16004 0.16007 0.16033 0.16039 0.16102 0.16234 0.16347 0.21322 0.21886 0.22128 0.22475 0.22864 0.22962 0.23443 0.23884 0.24984 0.25110 0.25246 0.26491 0.29093 0.30383 0.30941 0.33696 0.33967 0.34021 0.34049 0.34070 0.34163 0.34241 0.34247 0.34297 0.34374 0.34433 0.34632 0.34944 0.35211 0.35228 0.35264 0.36495 0.37469 0.37522 0.39924 0.41648 0.42387 0.42787 0.44437 0.46044 0.46531 0.46672 0.48639 0.50779 0.55044 0.88669 RFO step: Lambda=-1.35281189D-08. 1 2 3 0.00176456 0.00000202 0.00000000 0.00000118 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.80985 2.65243 2.63909 2.79652 2.37724 2.78862 2.78562 1.94312 2.89400 2.11229 2.09051 2.08545 2.09161 2.68957 2.67834 2.80477 2.68516 2.68458 2.64805 2.06889 2.66259 2.06649 2.06717 2.06663 2.88322 2.09575 2.09570 2.11210 2.08674 2.08969 2.08840 2.08466 2.08472 2.01970 2.06413 2.00542 1.95287 1.95810 1.90479 1.98997 1.88936 1.90721 1.90463 1.86613 1.85849 1.91138 1.90040 1.94281 1.96034 1.88969 2.08009 2.06517 2.13792 2.01184 2.17360 2.09774 2.10478 2.06883 2.10957 2.10787 2.07775 2.09757 2.09132 2.06957 2.12229 2.08457 2.11408 2.08453 2.13455 1.95871 2.18992 1.86269 1.90666 1.90669 1.94429 1.94455 1.89827 1.99804 1.91223 1.91049 1.88676 1.87626 1.87603 1.92087 1.93193 1.93162 1.89386 1.89360 1.89096 3.01481 -1.16584 0.89740 -0.01378 3.12979 3.13915 -0.00175 -3.14111 -1.03696 1.03760 -2.96530 1.18004 -0.89424 1.05869 -1.07916 3.12974 -1.00147 -3.12396 1.10611 1.25515 -0.86734 -2.92046 -3.11444 1.08656 -1.03574 -0.92768 -3.00986 1.15102 1.10725 -0.97493 -3.09723 0.00045 -3.14089 -3.14130 0.00055 -0.00022 3.14067 3.14153 -0.00076 3.13615 -0.00339 -0.00561 3.13804 -3.14074 0.00020 0.00019 3.14114 3.14090 -0.00012 0.00003 -3.14099 -0.00044 -3.14136 3.14090 -0.00003 -0.00001 3.14102 -3.14090 0.00013 3.14026 -1.04948 1.04733 1.06038 -3.12936 -1.03254 -1.06287 1.03058 3.12739 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00004 -0.00009 0.00008 -0.00003 0.00006 0.00003 -0.00295 -0.00302 -0.00302 -0.00001 0.00022 -0.00052 -0.00064 0.00024 0.00034 0.00029 0.00068 0.00071 0.00073 0.00026 0.00029 0.00031 0.00036 0.00043 0.00036 0.00080 0.00086 0.00079 -0.00014 0.00000 -0.00004 -0.00006 0.00008 0.00003 -0.00018 -0.00004 -0.00009 0.00000 -0.00002 -0.00006 -0.00008 -0.00002 -0.00001 0.00004 0.00005 -0.00014 0.00010 -0.00020 0.00004 -0.00007 -0.00008 0.00004 0.00004 0.00007 0.00000 -0.00006 -0.00013 -0.00001 -0.00001 0.00001 0.00002 0.00005 0.00011 0.00004 0.00010 0.00111 0.00098 0.00101 0.00112 0.00099 0.00102 0.00112 0.00099 0.00102 -0.00003 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00007 0.00009 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00005 0.00006 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00042 -0.00044 -0.00043 0.00009 -0.00015 -0.00002 0.00004 0.00016 0.00014 0.00012 0.00027 0.00026 0.00027 0.00007 0.00006 0.00006 0.00019 0.00019 0.00019 0.00042 0.00042 0.00043 0.00003 0.00002 0.00006 0.00005 0.00003 0.00008 0.00003 0.00001 0.00006 -0.00003 0.00001 0.00001 0.00005 0.00006 0.00002 0.00002 -0.00003 0.00010 -0.00014 0.00014 -0.00010 0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00005 0.00005 0.00001 0.00004 -0.00003 0.00000 -0.00007 -0.00008 -0.00002 -0.00003 0.00016 0.00014 0.00013 0.00017 0.00016 0.00014 0.00020 0.00018 0.00017 -0.00002 -0.00006 -0.00009 0.00000 0.00000 -0.00016 -0.00010 -0.00005 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00018 0.00000 0.00022 0.00023 0.00015 0.00007 0.00010 0.00001 -0.00010 0.00000 -0.00007 0.00004 -0.00010 0.00008 -0.00006 0.00002 0.00002 -0.00004 0.00001 0.00003 0.00005 0.00001 -0.00006 0.00002 0.00005 -0.00007 0.00002 0.00002 -0.00005 0.00003 0.00006 -0.00009 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00002 -0.00007 0.00005 0.00009 -0.00004 -0.00005 0.00000 0.00002 0.00007 -0.00006 -0.00004 0.00001 -0.00001 -0.00014 0.00012 -0.00004 0.00005 0.00002 -0.00337 -0.00347 -0.00345 0.00008 0.00007 -0.00054 -0.00060 0.00040 0.00048 0.00041 0.00096 0.00098 0.00100 0.00033 0.00035 0.00037 0.00055 0.00061 0.00055 0.00122 0.00128 0.00122 -0.00011 0.00002 0.00002 -0.00001 0.00012 0.00011 -0.00016 -0.00003 -0.00003 -0.00003 -0.00002 -0.00005 -0.00003 0.00004 0.00000 0.00006 0.00002 -0.00004 -0.00004 -0.00006 -0.00006 -0.00004 -0.00007 0.00002 0.00000 0.00005 0.00000 -0.00002 -0.00007 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00004 0.00002 0.00008 0.00126 0.00112 0.00114 0.00129 0.00115 0.00116 0.00131 0.00117 0.00119 2.80983 2.65236 2.63900 2.79652 2.37724 2.78845 2.78552 1.94306 2.89404 2.11231 2.09053 2.08546 2.09161 2.68955 2.67834 2.80482 2.68518 2.68460 2.64808 2.06890 2.66259 2.06649 2.06717 2.06664 2.88323 2.09575 2.09572 2.11212 2.08674 2.08970 2.08841 2.08466 2.08470 2.01988 2.06413 2.00564 1.95310 1.95825 1.90486 1.99006 1.88937 1.90711 1.90463 1.86606 1.85853 1.91128 1.90047 1.94275 1.96036 1.88972 2.08004 2.06518 2.13796 2.01190 2.17361 2.09768 2.10480 2.06888 2.10950 2.10789 2.07777 2.09752 2.09135 2.06964 2.12220 2.08460 2.11409 2.08450 2.13460 1.95870 2.18988 1.86271 1.90659 1.90674 1.94437 1.94451 1.89822 1.99804 1.91225 1.91057 1.88671 1.87623 1.87604 1.92087 1.93179 1.93174 1.89382 1.89364 1.89098 3.01144 -1.16930 0.89395 -0.01370 3.12987 3.13862 -0.00235 -3.14071 -1.03648 1.03801 -2.96434 1.18101 -0.89324 1.05902 -1.07881 3.13011 -1.00092 -3.12335 1.10666 1.25637 -0.86606 -2.91924 -3.11455 1.08658 -1.03572 -0.92769 -3.00975 1.15113 1.10710 -0.97496 -3.09726 0.00042 -3.14090 -3.14135 0.00051 -0.00018 3.14068 3.14159 -0.00073 3.13611 -0.00344 -0.00566 3.13797 -3.14078 0.00014 0.00022 3.14114 3.14096 -0.00012 0.00002 -3.14106 -0.00044 -3.14134 3.14088 -0.00002 -0.00003 3.14106 -3.14088 0.00021 3.14152 -1.04836 1.04847 1.06167 -3.12821 -1.03138 -1.06155 1.03175 3.12858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.007905 0.001765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.275793e-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 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 16 16 16 6 13 8 14 13 5 15 25 6 17 18 19 20 9 10 13 11 12 11 21 12 22 23 24 16 26 27 28 29 30 31 32 33 1.4869 1.4036 1.3965 1.4799 1.258 1.4757 1.4741 1.0283 1.5314 1.1178 1.1063 1.1036 1.1068 1.4233 1.4173 1.4842 1.4209 1.4206 1.4013 1.0948 1.409 1.0935 1.0939 1.0936 1.5257 1.109 1.109 1.1177 1.1043 1.1058 1.1051 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 8 5 5 15 4 4 4 6 6 17 1 1 1 5 5 19 9 9 10 2 2 11 7 7 11 7 7 12 8 8 9 8 8 10 1 1 3 2 2 2 16 16 26 4 4 4 28 28 29 14 14 14 31 31 32 1 2 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 15 25 25 6 17 18 17 18 18 5 19 20 19 20 20 10 13 13 11 12 12 11 21 21 12 22 22 9 23 23 10 24 24 3 7 7 16 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 115.7202 118.2657 114.9021 111.8912 112.1909 109.1367 114.0168 108.2523 109.2754 109.1275 106.9215 106.4836 109.5139 108.8848 111.3147 112.3192 108.2715 119.1802 118.3258 122.494 115.2701 124.538 120.1919 120.5951 118.5355 120.8694 120.7721 119.0462 120.1817 119.8238 118.5777 121.5985 119.437 121.1281 119.4349 122.3009 112.226 125.4729 106.7243 109.2434 109.2453 111.3996 111.4144 108.7627 114.4792 109.5629 109.4633 108.1037 107.5021 107.4887 110.058 110.6912 110.6739 108.5102 108.495 108.3438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 14 14 8 8 8 15 15 15 25 25 25 5 5 5 25 25 25 4 4 4 17 17 17 18 18 18 10 10 13 13 9 9 13 13 9 9 10 10 2 2 12 12 2 2 11 11 7 7 21 21 7 7 22 22 2 2 2 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 6 6 6 13 13 8 8 14 14 14 5 5 5 5 5 5 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 5 19 20 3 7 11 12 16 26 27 6 17 18 6 17 18 28 29 30 28 29 30 1 19 20 1 19 20 1 19 20 11 21 11 21 12 22 12 22 1 3 1 3 9 23 9 23 10 24 10 24 8 23 8 23 8 24 8 24 31 32 33 31 32 33 31 32 172.7359 -66.7975 51.4173 -0.7894 179.3238 179.8602 -0.1002 -179.9722 -59.4133 59.4501 -169.8991 67.6111 -51.2364 60.6585 -61.8313 179.3212 -57.3797 -178.9896 63.3753 71.9148 -49.6951 -167.3302 -178.4443 62.2555 -59.3435 -53.1522 -172.4524 65.9486 63.4409 -55.8593 -177.4583 0.0259 -179.9597 -179.9831 0.0313 -0.0129 179.9473 179.9965 -0.0433 179.6882 -0.1943 -0.3212 179.7963 -179.9513 0.0117 0.011 179.974 179.9606 -0.0069 0.0019 -179.9655 -0.025 -179.9869 179.9602 -0.0016 -0.0008 179.9672 -179.9605 0.0075 179.9234 -60.1309 60.0077 60.7553 -179.299 -59.1604 -60.8978 59.0479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,9,10,11,12,5,6,7,8,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s2;s7;s7;s8s9;s8s10;s1s3s7;s2;s4;s14;s5;s5;s6;s6;s9;s10;s11;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.239145 0.000000 2.301870 6.387657 0.000000 3.688390 9.821599 5.085228 0.000000 2.400078 8.397592 4.212573 1.455198 0.000000 1.431654 7.663380 2.718720 2.447823 1.520523 0.000000 2.334611 4.150815 2.384243 6.019633 4.719674 3.662877 0.000000 4.914607 1.360990 5.048849 8.539240 7.134677 6.330367 2.789825 0.000000 3.633570 3.658339 2.858643 7.267774 6.033472 4.845398 1.395054 2.415905 0.000000 2.655356 3.658567 3.619645 6.164077 4.739667 4.084852 1.394920 2.416034 2.416099 0.000000 4.749042 2.386574 4.251414 8.435628 7.121465 6.066717 2.416105 1.394812 1.394798 2.789797 0.000000 4.049927 2.386812 4.796274 7.505757 6.064487 5.478484 2.415996 1.394891 2.789697 1.394843 2.415945 0.000000 1.368164 5.605101 1.238166 4.825279 3.677145 2.385742 1.454286 4.244111 2.468083 2.467451 3.746957 3.746539 0.000000 6.789641 1.426810 7.299048 10.191086 8.744242 8.213584 4.965622 2.378183 4.750058 4.153174 3.614301 2.783585 6.382341 0.000000 4.799755 10.664347 6.453329 1.457149 2.400077 3.750194 7.115207 9.446715 8.432807 7.032114 9.508783 8.291987 6.055189 10.881525 0.000000 8.202666 2.394696 8.536096 11.631530 10.192630 9.621726 6.279912 3.603851 5.861929 5.593257 4.597716 4.249719 7.706976 1.513843 12.330088 0.000000 2.630605 8.212522 4.612191 2.112539 1.097364 2.148116 4.786030 7.003183 6.128952 4.617379 7.115566 5.864224 3.930508 8.536873 2.671398 10.025745 0.000000 2.616628 8.196898 4.602345 2.109150 1.097266 2.141892 4.771012 6.987458 6.114797 4.600772 7.100735 5.847860 3.917480 8.389236 2.645716 9.801191 1.758559 0.000000 2.067877 8.041248 2.685801 2.708544 2.162456 1.096686 3.997915 6.700999 5.042729 4.582494 6.315715 5.954692 2.660796 8.594422 4.054349 9.931601 3.063269 2.493941 0.000000 2.068157 8.040041 2.685071 2.720391 2.163066 1.096637 3.997339 6.699961 5.041606 4.582340 6.314394 5.954209 2.660574 8.724558 4.081050 10.140446 2.496893 3.058993 1.787576 0.000000 4.040827 4.525775 2.592729 7.482534 6.382284 5.036076 2.167356 3.392685 1.086830 3.408844 2.141957 3.876360 2.705576 5.695447 8.752830 6.689863 6.578067 6.565376 5.094844 5.093509 0.000000 2.333612 4.511725 3.964831 5.449914 3.996263 3.660192 2.180847 3.382830 3.417031 1.086445 3.875463 2.126965 2.727672 4.770481 6.171079 6.247394 3.787096 3.772656 4.272870 4.270729 4.332411 0.000000 5.725102 2.634639 4.917412 9.393603 8.117594 6.986608 3.398708 2.157833 2.151127 3.876413 1.086628 3.402785 4.617312 3.960614 10.513834 4.631606 8.138305 8.123931 7.170037 7.168497 2.456773 4.962070 0.000000 4.641391 2.668691 5.723086 7.828087 6.373034 6.028124 3.383820 2.178039 3.874832 2.128948 3.414831 1.086029 4.595246 2.537400 8.445769 4.040233 6.067084 6.058948 6.571317 6.563406 4.961602 2.400578 4.321471 0.000000 3.966654 10.124914 5.087085 1.019602 2.038863 2.657893 6.236047 8.823546 7.417313 6.499781 8.631194 7.856830 4.974404 10.603403 2.037395 12.061089 2.409874 2.953737 3.024434 2.497815 7.546209 5.861076 9.550660 8.237507 0.000000 6.353169 2.098808 7.005507 9.641379 8.210468 7.743669 4.709951 2.537057 4.672823 3.828343 3.736689 2.604389 6.046836 1.097256 10.292752 2.119053 8.091445 7.747146 8.047230 8.368867 5.642188 4.341306 4.235848 2.316694 10.138370 0.000000 6.941974 2.064763 7.687260 10.203154 8.748069 8.353685 5.308113 2.882138 5.272055 4.315239 4.226156 2.947400 6.686099 1.095510 10.796363 2.147973 8.411339 8.416303 8.854591 8.833893 6.273239 4.768320 4.671637 2.375632 10.595535 1.791546 0.000000 4.986151 10.597329 6.786476 2.119469 2.684833 4.101055 7.233955 9.425584 8.577516 7.024673 9.582628 8.222004 6.282051 10.790864 1.094933 12.268216 2.487762 3.023624 4.646637 4.320002 8.971053 6.109039 10.608849 8.290026 2.411782 10.271031 10.599040 0.000000 5.718573 11.703411 7.167585 2.093299 3.347081 4.538199 8.051562 10.465077 9.332413 8.056696 10.461183 9.341017 6.906477 11.950057 1.094426 13.394589 3.671391 3.648399 4.707379 4.737535 9.573850 7.227911 11.442727 9.524748 2.374749 11.355759 11.880659 1.770319 0.000000 4.959970 10.569372 6.749556 2.115993 2.680458 4.077203 7.201940 9.396369 8.541761 6.999199 9.548378 8.197556 6.248936 10.662130 1.094837 12.071315 3.057241 2.454974 4.262464 4.649248 8.932179 6.091223 10.572402 8.277006 2.955524 9.988781 10.595936 1.784269 1.765239 0.000000 8.785568 3.351970 9.314050 12.068789 10.631783 10.187247 7.025104 4.464946 6.747103 6.202342 5.551300 4.874557 8.417745 2.161955 12.664673 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13227 0.85938 0.94268 0.88133 1.01436 1.18329 1.26780 0.17154 0.35618 0.45994 1.13220 0.85948 0.93771 0.88611 1.09417 1.11083 1.27377 0.26463 0.23838 0.44050 1.13248 0.85920 0.97208 0.85117 1.29361 1.07768 1.02269 0.42079 0.24257 0.37805 1.15935 0.83101 0.83921 0.74027 0.91125 0.97427 1.16954 0.10068 0.16672 0.37644 1.17427 0.81420 0.73342 0.60628 0.80653 0.90139 0.95384 0.03394 0.11834 0.25054 1.17433 0.81413 0.74922 0.58886 0.69247 0.93807 0.98837 0.02426 0.09244 0.20230 1.17423 0.81385 0.75366 0.43310 0.90478 0.93240 0.82616 -0.05228 -0.22463 0.22574 1.17440 0.81398 0.78139 0.25358 0.79389 0.96646 0.80341 0.00298 -0.12606 0.17969 1.17437 0.81399 0.75553 0.54113 0.92352 0.96012 0.74034 0.04325 0.16855 0.21685 1.17437 0.81391 0.75274 0.57007 0.94646 0.93996 0.73723 0.09385 0.10270 0.21555 1.17430 0.81407 0.74878 0.53684 0.94349 0.91857 0.78826 0.10092 0.10446 0.24172 1.17427 0.81406 0.74698 0.51865 0.92561 0.93617 0.80067 -0.00034 0.17335 0.27642 1.17450 0.81383 0.80471 0.17595 0.91360 0.83138 0.75123 0.07412 0.10779 0.16778 1.17433 0.81422 0.74794 0.58749 0.92998 0.74919 0.94193 0.08422 0.07023 0.16304 1.17423 0.81439 0.73560 0.67260 0.91916 0.83729 0.94709 0.19862 0.11926 0.22370 1.17419 0.81430 0.72705 0.67659 0.87273 0.93229 0.93085 0.12652 0.20941 0.22459 0.52061 0.28468 0.51792 0.25595 0.51434 0.24055 0.51821 0.27214 0.51424 0.21124 0.51575 0.21330 0.51500 0.22692 0.51996 0.22660 0.51323 0.23553 0.51873 0.26727 0.52169 0.26478 0.52003 0.28574 0.51718 0.25036 0.51663 0.25311 0.51200 0.27648 0.51237 0.25487 0.51201 0.25743 0.9400 -4.3008 -0.7728 4.4696 -79.7719 -93.9646 -97.1420 1.3634 11.3312 -1.0641 10.5209 -3.6717 -6.8492 1.3634 11.3312 -1.0641 -3.6391 0.5647 -1.2143 36.3050 -51.9536 -32.1769 1.4235 7.3114 -1.3937 4.7538 -7437.8091 -1125.5462 -164.3961 -42.8594 316.3755 32.5446 -8.6108 -24.2413 2.2508 -1392.5699 -1373.5740 -211.6793 -24.7097 -12.7659 -13.7170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,9,10,11,12,5,6,7,8,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s2;s7;s7;s8s9;s8s10;s1s3s7;s2;s4;s14;s5;s5;s6;s6;s9;s10;s11;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426898 0.000000 2.332312 6.475394 0.000000 3.726920 10.085515 5.101262 0.000000 2.418350 8.654834 4.225684 1.475673 0.000000 1.486909 7.892946 2.735148 2.450429 1.531438 0.000000 2.397716 4.225758 2.439767 6.116381 4.801849 3.765199 0.000000 5.044848 1.396548 5.127879 8.726038 7.311126 6.503708 2.832367 0.000000 3.708374 3.675500 2.898573 7.360872 6.120955 4.940799 1.423257 2.441957 0.000000 2.778499 3.753751 3.712478 6.347244 4.905615 4.265056 1.417317 2.443531 2.449786 0.000000 4.851101 2.379831 4.299134 8.566884 7.249060 6.193436 2.453454 1.420926 1.401289 2.827664 0.000000 4.187452 2.493617 4.895020 7.716135 6.258602 5.673906 2.457115 1.420618 2.832286 1.408981 2.463225 0.000000 1.403603 5.707725 1.257979 4.882607 3.720682 2.447947 1.484220 4.315923 2.496637 2.543986 3.792539 3.831589 0.000000 7.092018 1.479853 7.542469 10.590220 9.122154 8.578773 5.154302 2.469355 4.909612 4.313921 3.743091 2.905826 6.619148 0.000000 4.899748 11.054258 6.513101 1.474089 2.486448 3.800206 7.285791 9.737965 8.601958 7.304948 9.731550 8.607266 6.171383 11.405100 0.000000 8.572177 2.411910 8.855329 12.105640 10.640067 10.058131 6.532011 3.728327 6.086411 5.801248 4.779378 4.401025 8.013230 1.525736 12.930608 0.000000 2.595192 8.400146 4.554455 2.183968 1.117776 2.173681 4.781879 7.100315 6.126456 4.708904 7.156145 5.987905 3.896990 8.779057 2.880861 10.292748 0.000000 2.675017 8.553334 4.690512 2.103327 1.106251 2.163179 4.928441 7.252361 6.294945 4.828382 7.326749 6.112963 4.029119 8.910126 2.664572 10.431426 1.786906 0.000000 2.127209 8.257199 2.805373 2.739480 2.189021 1.103573 4.127802 6.873627 5.181243 4.747236 6.467014 6.130597 2.778346 9.001966 4.065424 10.457041 3.101312 2.492099 0.000000 2.121634 8.225698 2.580907 2.732784 2.204047 1.106834 4.056829 6.837075 5.063840 4.755679 6.376206 6.140784 2.658485 9.011159 4.168087 10.456384 2.582054 3.104003 1.791330 0.000000 4.050861 4.555063 2.561296 7.486572 6.388218 5.045680 2.170941 3.441923 1.094812 3.433944 2.176353 3.926897 2.672810 5.880648 8.822591 6.955147 6.495894 6.670904 5.171318 5.003442 0.000000 2.412961 4.659042 4.018131 5.625101 4.152328 3.817301 2.170162 3.438406 3.437300 1.093539 3.921132 2.174922 2.761481 4.978379 6.444984 6.500944 3.893148 3.972195 4.386575 4.449998 4.329487 0.000000 5.838423 2.558279 4.981730 9.527040 8.249757 7.118715 3.454808 2.168568 2.183245 3.921240 1.093897 3.443532 4.678692 4.036079 10.735331 4.759519 8.178929 8.359443 7.336891 7.224409 2.536194 5.014765 0.000000 4.815897 2.785992 5.847571 8.105988 6.630470 6.273824 3.441951 2.195546 3.925841 2.166956 3.460811 1.093612 4.708533 2.599674 8.842535 4.116382 6.272922 6.374259 6.774147 6.821447 5.020365 2.496200 4.352738 0.000000 4.031019 10.378311 5.076285 1.028252 2.089592 2.688027 6.333447 9.007476 7.492034 6.700871 8.744558 8.080956 5.028327 10.961444 2.091700 12.460602 2.527370 2.980445 3.080947 2.533762 7.517945 6.069073 9.658410 8.540608 0.000000 6.921299 2.121723 7.562484 10.323407 8.855807 8.390082 5.161636 2.753588 5.098786 4.193777 4.075052 2.847980 6.573912 1.109023 11.068316 2.189195 8.585319 8.516533 8.739275 8.946703 6.108142 4.729099 4.503152 2.356126 10.789586 0.000000 6.920171 2.121728 7.565173 10.285367 8.817664 8.392736 5.162806 2.753864 5.100645 4.193884 4.076624 2.847210 6.575256 1.108997 11.040644 2.189362 8.350502 8.656838 8.938695 8.785256 6.110599 4.728972 4.505231 2.353781 10.623083 1.803053 0.000000 5.162594 11.047637 6.948229 2.188035 2.811516 4.260210 7.474519 9.774669 8.825650 7.347851 9.878372 8.583200 6.482933 11.299926 1.117673 12.818508 2.760891 3.026536 4.754415 4.572754 9.132535 6.427776 10.906737 8.724248 2.597731 10.999267 10.835828 0.000000 5.801491 12.068004 7.189540 2.117171 3.425839 4.562467 8.198265 10.733330 9.468025 8.315132 10.650990 9.642230 6.995713 12.464496 1.104256 13.989098 3.859893 3.685216 4.707224 4.774016 9.601571 7.492895 11.627284 9.914801 2.385425 12.139386 12.107361 1.798776 0.000000 5.052189 11.019752 6.794366 2.117085 2.774641 4.089932 7.387767 9.733409 8.731332 7.301463 9.806396 8.557836 6.361122 11.300176 1.105814 12.821740 3.304236 2.490868 4.187081 4.694543 9.015238 6.396436 10.828864 8.726258 2.984546 10.861458 10.991958 1.793156 1.782171 0.000000 9.217798 3.385347 9.705655 12.632614 11.157759 10.702000 7.323566 4.600117 7.018099 6.442519 5.764076 5.035816 8.787378 2.169285 13.359835 1.105136 10.763875 10.888089 11.130464 11.152225 7.936807 7.011767 5.826712 4.531805 13.031047 2.535727 2.536852 13.188523 14.438618 13.208835 0.000000 8.903207 2.664361 9.026319 12.466974 11.015787 10.378308 6.785292 3.995304 6.213663 6.177789 4.873814 4.820697 8.258657 2.175825 13.344137 1.103153 10.615434 10.910105 10.831489 10.668854 7.005299 6.939951 4.709541 4.660355 12.739438 3.105707 2.533635 13.204056 14.385851 13.319872 1.792305 0.000000 8.903198 2.663092 9.022773 12.497429 11.045437 10.375278 6.783279 3.993949 6.210710 6.176928 4.870979 4.820451 8.256465 2.175631 13.366336 1.103185 10.799103 10.799442 10.667841 10.800137 7.001588 6.939475 4.705783 4.661271 12.876735 2.533888 3.105680 13.337039 14.412030 13.212786 1.792160 1.788847 0.000000 1.3529527 0.1561417 0.1407070 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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 6990 LenP2D= 22454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.593095409389 -746.698531117654 -0.105435708265 -746.766247645415 -0.067716527760 -746.231053820327 0.535193825088 -746.862819819867 -0.631765999540 -746.909045731305 -0.046225911438 -746.911193425165 -0.002147693860 -746.911275030873 -0.000081605708 -746.911291934546 -0.000016903673 -746.911295643808 -0.000003709261 -746.911346827077 -0.000051183269 -746.911346905139 -0.000000078063 -746.911346945445 -0.000000040305 -746.911347013303 -0.000000067859 -746.911347025788 -0.000000012484 -746.911347026051 -0.000000000264 -746.911347026073 -0.000000000022 -746.911347026083 -0.000000000009 -746.911347026 18 7.444244800466e+02 -3.822260623055e+03 1.291668481733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739650. IVT= 134240 IEndB= 134240 NGot= 4160749568 MDV= 3981717259 LenX= 3981717259 LenY= 3981679182 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69807767e-01 -1.69205032e+00 -3.04051244e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005705198 -0.022255128 -0.004221333 0.022395459 0.025324909 -0.000778310 -0.015265341 0.027103295 0.003701241 -0.000729008 0.004203797 0.010712519 0.011900378 0.002038610 0.000667998 -0.021174992 0.004159042 0.004408792 -0.008878969 -0.004929565 0.000447812 -0.007166811 -0.005682165 -0.001620608 0.011339649 0.010284249 -0.000589552 0.008542625 -0.016572122 -0.002601024 0.004361889 0.016449483 -0.000576240 -0.015858051 -0.012030437 -0.001049163 0.011713772 0.000166973 -0.000335577 0.013378071 -0.022797049 0.006261228 -0.010774686 0.001292047 0.002286813 0.006805538 0.007168736 -0.003253703 0.007656267 -0.006583932 -0.011517716 -0.001223481 -0.003174745 0.005584206 -0.004072289 0.004065637 0.003233578 -0.003043505 0.007269246 -0.003254910 -0.005256178 0.003680744 0.001003943 -0.006995114 0.001669513 0.000331916 0.005685964 0.001549208 0.000109768 0.004284839 -0.004220462 -0.000468829 -0.004141430 0.009343641 -0.003566346 -0.009127038 -0.000915771 0.002308422 -0.002905992 -0.007807875 -0.004922902 0.001194760 -0.012297572 -0.010110730 -0.006951420 -0.000116662 0.000904057 0.002755881 -0.002848722 0.004221539 0.001329174 -0.006580883 0.001810585 0.004503031 0.000204814 -0.004585416 0.000011811 0.002839148 0.005457941 0.027103295 0.008605528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.930914323266 -746.930959634524 -0.000045311258 -746.930959615666 0.000000018858 -746.930959760351 -0.000000144685 -746.930959852925 -0.000000092574 -746.930959863324 -0.000000010399 -746.930959863499 -0.000000000175 -746.930959863534 -0.000000000035 -746.930959863524 0.000000000010 -746.930959864 9 7.432964778240e+02 -3.779079317722e+03 1.270917324392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739650. IVT= 134240 IEndB= 134240 NGot= 4160749568 MDV= 3981717259 LenX= 3981717259 LenY= 3981679182 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800209 -18.796774 -18.748230 -13.984115 -10.018859 -9.976062 -9.964886 -9.947054 -9.923367 -9.919179 -9.917541 -9.915071 -9.913865 -9.913228 -9.909695 -9.899990 -0.996089 -0.976562 -0.918466 -0.822073 -0.785899 -0.720049 -0.694524 -0.687033 -0.669868 -0.609315 -0.588031 -0.567320 -0.555206 -0.539158 -0.506843 -0.490983 -0.463524 -0.444303 -0.438071 -0.430105 -0.416499 -0.403797 -0.396087 -0.387523 -0.383469 -0.380752 -0.366990 -0.363258 -0.358605 -0.354658 -0.344388 -0.332420 -0.324787 -0.322979 -0.319256 -0.313707 -0.295776 -0.284453 -0.279279 -0.248334 -0.235106 -0.219678 -0.203315 -0.169153 -0.074565 -0.044135 0.014240 0.042631 0.047949 0.076671 0.082969 0.085582 0.098139 0.109526 0.110124 0.116709 0.128394 0.138021 0.142402 0.153308 0.153850 0.155573 0.159218 0.163764 0.171366 0.175423 0.177418 0.181170 0.186793 0.190422 0.197252 0.209583 0.210634 0.227736 0.230299 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85930 0.94760 0.90399 0.98908 1.16514 1.26425 0.19618 0.36691 0.47043 1.13234 0.85933 0.94624 0.90708 1.04714 1.08182 1.29772 0.25730 0.26131 0.46765 1.13253 0.85917 0.97427 0.85926 1.28202 1.06988 1.02459 0.42237 0.24926 0.38796 1.15933 0.83112 0.83224 0.73644 0.90326 0.99742 1.14814 0.11329 0.22290 0.35934 1.17433 0.81425 0.73300 0.61919 0.79299 0.89252 0.94762 0.03727 0.11258 0.24947 1.17444 0.81412 0.75044 0.60946 0.66770 0.92823 0.98105 0.02943 0.08961 0.20941 1.17430 0.81393 0.74957 0.47118 0.88486 0.92108 0.81916 -0.06049 -0.23059 0.24024 1.17449 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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 31 32 33 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.295260 -0.257942 -0.261310 -0.303489 -0.373213 -0.253865 0.216761 0.347917 -0.326948 -0.341805 -0.363336 -0.341109 0.182902 -0.247248 -0.621672 -0.683104 0.198742 0.219652 0.245738 0.216728 0.271064 0.266746 0.254925 0.246682 0.256985 0.212125 0.211804 0.192431 0.224153 0.228237 0.209095 0.233715 0.233901 0.00000 5.52037539e-01 -1.74324940e+00 -3.39905826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4031 -4.4309 -0.8640 4.7274 -74.5880 -94.0531 -96.7422 -0.6556 6.9580 -1.2391 13.8731 -5.5920 -8.2811 -0.6556 6.9580 -1.2391 15.7634 5.2676 -16.2561 39.0923 -63.1728 -42.2119 -2.5436 9.0976 -2.8658 2.0477 -7791.3533 -1088.5863 -142.8096 -79.5645 153.6901 34.5222 -4.1606 -116.0456 -0.0784 -1489.0447 -1442.0594 -204.6304 -33.0672 -42.4401 -8.5879 0 -746.9309599 6.288E-9 1.244E-5 10.3143319,-4.1575231,-6.1568089,-0.4874198,5.1730929,-0.9212623 C01 [X(C12H17N1O3)] 0.5520375 -1.7432494 -0.3399058 @ -0.000004365 0.000028866 0.000006482 -0.000018741 -0.000011438 -0.000008883 -0.000005961 0.000015476 0.000001896 0.000035321 -0.000036653 -0.000024635 -0.000047531 0.000015620 0.000000995 0.000025593 -0.000014197 0.000002460 0.000000068 0.000002395 0.000000749 0.000035058 -0.000004218 0.000009363 -0.000005293 -0.000001169 0.000000747 0.000013627 -0.000004019 -0.000002077 0.000005845 0.000000757 0.000000638 -0.000016358 -0.000001037 -0.000000572 -0.000011230 -0.000032744 -0.000001045 0.000002500 0.000027392 -0.000000841 0.000000947 0.000034186 0.000012093 0.000010063 0.000007339 0.000012367 0.000010576 -0.000000983 -0.000004238 0.000001262 -0.000005592 0.000000654 -0.000000878 0.000000586 0.000002851 -0.000006233 0.000005919 0.000001561 0.000000681 0.000002333 0.000002216 -0.000001669 0.000000126 -0.000000342 -0.000004038 0.000004132 0.000002371 0.000004517 -0.000002968 -0.000003653 -0.000009530 0.000004014 0.000018498 -0.000009023 0.000002257 -0.000001841 -0.000001231 -0.000014538 -0.000004337 0.000003452 -0.000009555 -0.000002179 0.000000148 -0.000002447 -0.000006629 -0.000003027 -0.000005300 0.000003559 0.000000026 -0.000002536 -0.000011412 -0.000005172 0.000004292 -0.000003915 0.000000592 -0.000006294 -0.000002902 206.1332999999999 AuxInfo=1/0/N:16,15,14,9,10,11,12,5,6,7,8,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s2;s7;s7;s8s9;s8s10;s1s3s7;s2;s4;s14;s5;s5;s6;s6;s9;s10;s11;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000056535 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,14,9,10,11,12,5,6,7,8,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s2;s7;s7;s8s9;s8s10;s1s3s7;s2;s4;s14;s5;s5;s6;s6;s9;s10;s11;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7332.inp" -scrdir="/scratch/" chk=000056535-Freq.chk nprocshared=8 mem=31GB #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 000056535 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000018 0.010753 0.003533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.074301e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.9345767889 194 452 194 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,9,10,11,12,5,6,7,8,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s2;s7;s7;s8s9;s8s10;s1s3s7;s2;s4;s14;s5;s5;s6;s6;s9;s10;s11;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426898 0.000000 2.332312 6.475394 0.000000 3.726919 10.085515 5.101262 0.000000 2.418350 8.654834 4.225684 1.475673 0.000000 1.486909 7.892946 2.735149 2.450429 1.531437 0.000000 2.397716 4.225758 2.439767 6.116380 4.801849 3.765199 0.000000 5.044848 1.396549 5.127879 8.726038 7.311126 6.503708 2.832366 0.000000 3.708374 3.675500 2.898573 7.360872 6.120955 4.940800 1.423257 2.441957 0.000000 2.778499 3.753752 3.712478 6.347243 4.905614 4.265056 1.417317 2.443531 2.449787 0.000000 4.851100 2.379831 4.299134 8.566883 7.249060 6.193436 2.453454 1.420926 1.401289 2.827664 0.000000 4.187452 2.493617 4.895020 7.716135 6.258602 5.673907 2.457115 1.420617 2.832286 1.408981 2.463224 0.000000 1.403603 5.707725 1.257979 4.882606 3.720682 2.447948 1.484220 4.315923 2.496637 2.543986 3.792539 3.831589 0.000000 7.092018 1.479853 7.542469 10.590219 9.122153 8.578773 5.154302 2.469355 4.909611 4.313921 3.743091 2.905825 6.619148 0.000000 4.899748 11.054258 6.513101 1.474088 2.486448 3.800205 7.285791 9.737964 8.601958 7.304947 9.731550 8.607266 6.171382 11.405099 0.000000 8.572176 2.411909 8.855328 12.105639 10.640067 10.058130 6.532010 3.728327 6.086410 5.801248 4.779377 4.401025 8.013230 1.525736 12.930607 0.000000 2.595192 8.400146 4.554455 2.183968 1.117776 2.173680 4.781879 7.100315 6.126457 4.708904 7.156145 5.987905 3.896990 8.779057 2.880860 10.292747 0.000000 2.675017 8.553335 4.690512 2.103326 1.106250 2.163179 4.928442 7.252361 6.294946 4.828382 7.326749 6.112964 4.029119 8.910126 2.664572 10.431426 1.786906 0.000000 2.127210 8.257199 2.805373 2.739480 2.189021 1.103573 4.127803 6.873627 5.181243 4.747236 6.467013 6.130598 2.778346 9.001966 4.065424 10.457041 3.101312 2.492099 0.000000 2.121635 8.225698 2.580907 2.732784 2.204047 1.106834 4.056829 6.837075 5.063841 4.755679 6.376206 6.140784 2.658485 9.011159 4.168086 10.456383 2.582053 3.104003 1.791331 0.000000 4.050860 4.555063 2.561296 7.486571 6.388218 5.045680 2.170940 3.441922 1.094811 3.433944 2.176353 3.926896 2.672810 5.880648 8.822590 6.955146 6.495893 6.670903 5.171317 5.003441 0.000000 2.412961 4.659043 4.018131 5.625100 4.152328 3.817300 2.170162 3.438406 3.437300 1.093538 3.921132 2.174923 2.761480 4.978379 6.444984 6.500944 3.893147 3.972195 4.386575 4.449998 4.329486 0.000000 5.838422 2.558279 4.981730 9.527039 8.249756 7.118715 3.454807 2.168567 2.183244 3.921240 1.093897 3.443532 4.678692 4.036079 10.735330 4.759518 8.178928 8.359442 7.336891 7.224409 2.536194 5.014765 0.000000 4.815897 2.785992 5.847571 8.105988 6.630470 6.273824 3.441951 2.195546 3.925841 2.166956 3.460811 1.093612 4.708533 2.599673 8.842535 4.116381 6.272922 6.374260 6.774147 6.821447 5.020365 2.496201 4.352737 0.000000 4.031019 10.378312 5.076285 1.028253 2.089592 2.688027 6.333447 9.007476 7.492035 6.700871 8.744558 8.080956 5.028327 10.961444 2.091699 12.460602 2.527369 2.980444 3.080948 2.533762 7.517945 6.069073 9.658410 8.540608 0.000000 6.921299 2.121723 7.562484 10.323407 8.855806 8.390082 5.161636 2.753588 5.098786 4.193777 4.075052 2.847980 6.573912 1.109023 11.068316 2.189195 8.585320 8.516533 8.739275 8.946703 6.108142 4.729100 4.503152 2.356126 10.789587 0.000000 6.920170 2.121729 7.565172 10.285366 8.817664 8.392736 5.162805 2.753865 5.100645 4.193884 4.076624 2.847210 6.575256 1.108997 11.040643 2.189362 8.350502 8.656838 8.938696 8.785256 6.110599 4.728972 4.505230 2.353781 10.623083 1.803054 0.000000 5.162594 11.047637 6.948229 2.188036 2.811517 4.260210 7.474520 9.774669 8.825651 7.347851 9.878372 8.583200 6.482933 11.299926 1.117673 12.818508 2.760891 3.026536 4.754416 4.572754 9.132535 6.427776 10.906736 8.724248 2.597730 10.999267 10.835828 0.000000 5.801491 12.068004 7.189540 2.117171 3.425839 4.562466 8.198265 10.733330 9.468026 8.315132 10.650990 9.642230 6.995713 12.464496 1.104256 13.989098 3.859893 3.685216 4.707224 4.774016 9.601571 7.492895 11.627283 9.914801 2.385425 12.139386 12.107361 1.798776 0.000000 5.052190 11.019752 6.794367 2.117085 2.774641 4.089932 7.387767 9.733409 8.731333 7.301462 9.806396 8.557837 6.361122 11.300176 1.105815 12.821740 3.304236 2.490868 4.187082 4.694544 9.015238 6.396436 10.828864 8.726258 2.984546 10.861459 10.991958 1.793157 1.782170 0.000000 9.217798 3.385348 9.705655 12.632614 11.157759 10.702000 7.323566 4.600117 7.018099 6.442519 5.764077 5.035816 8.787378 2.169285 13.359834 1.105137 10.763876 10.888089 11.130464 11.152225 7.936807 7.011767 5.826712 4.531804 13.031047 2.535727 2.536852 13.188523 14.438618 13.208835 0.000000 8.903206 2.664360 9.026318 12.466973 11.015786 10.378308 6.785292 3.995305 6.213663 6.177789 4.873814 4.820697 8.258657 2.175825 13.344137 1.103153 10.615434 10.910105 10.831489 10.668853 7.005299 6.939951 4.709541 4.660354 12.739437 3.105707 2.533635 13.204055 14.385851 13.319872 1.792305 0.000000 8.903198 2.663092 9.022773 12.497429 11.045436 10.375278 6.783279 3.993949 6.210709 6.176928 4.870979 4.820451 8.256465 2.175632 13.366336 1.103185 10.799104 10.799442 10.667841 10.800137 7.001588 6.939475 4.705783 4.661270 12.876735 2.533888 3.105680 13.337039 14.412030 13.212786 1.792160 1.788847 0.000000 C12H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,9,10,11,12,5,6,7,8,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s2;s7;s7;s8s9;s8s10;s1s3s7;s2;s4;s14;s5;s5;s6;s6;s9;s10;s11;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3529529 0.1561417 0.1407070 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 6990 LenP2D= 22454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.627012017884 -746.723268880670 -0.096256862786 -746.768105376061 -0.044836495391 -746.336726122297 0.431379253764 -746.896553967807 -0.559827845511 -746.928292507086 -0.031738539279 -746.930826985297 -0.002534478211 -746.930937221801 -0.000110236504 -746.930950831936 -0.000013610135 -746.930957039049 -0.000006207113 -746.930963209572 -0.000006170524 -746.930963300312 -0.000000090740 -746.930963327149 -0.000000026837 -746.930963404491 -0.000000077342 -746.930963422072 -0.000000017581 -746.930963422467 -0.000000000395 -746.930963422530 -0.000000000063 -746.930963422516 0.000000000014 -746.930963423 18 7.432964521211e+02 -3.779079304214e+03 1.270917311881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739974. IVT= 134564 IEndB= 134564 NGot= 4160749568 MDV= 3981716935 LenX= 3981716935 LenY= 3981678858 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749040 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615235. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 4.43D+02 1.62D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 1.86D+02 3.02D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 5.89D-01 7.41D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 2.02D-04 1.39D-03. 60 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 2.68D-08 1.60D-05. 6 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 2.12D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 7.17D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 464 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.064 -13.037 148.953 -1.019 -1.869 84.722 375.365 -32.632 299.504 -2.884 -5.619 132.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1084.800S 2017-05-24T10:32:12.000+02:00 -18.80021 -18.79677 -18.74823 -13.98412 -10.01886 -9.97606 -9.96489 -9.94705 -9.92337 -9.91918 -9.91754 -9.91507 -9.91387 -9.91323 -9.90970 -9.89999 -0.99609 -0.97656 -0.91847 -0.82207 -0.78590 -0.72005 -0.69452 -0.68703 -0.66987 -0.60932 -0.58803 -0.56732 -0.55521 -0.53916 -0.50684 -0.49098 -0.46352 -0.44430 -0.43807 -0.43011 -0.41650 -0.40380 -0.39609 -0.38752 -0.38347 -0.38075 -0.36699 -0.36326 -0.35861 -0.35466 -0.34439 -0.33242 -0.32479 -0.32298 -0.31926 -0.31371 -0.29578 -0.28445 -0.27928 -0.24833 -0.23511 -0.21968 -0.20331 -0.16915 -0.07456 -0.04414 0.01424 0.04263 0.04795 0.07667 0.08297 0.08558 0.09814 0.10952 0.11012 0.11671 0.12839 0.13802 0.14240 0.15331 0.15385 0.15557 0.15922 0.16376 0.17137 0.17542 0.17742 0.18117 0.18679 0.19042 0.19725 0.20958 0.21063 0.22774 0.23030 0.24550 0.24754 0.26012 0.26242 0.26299 0.26496 0.26754 0.28176 0.29089 0.29732 0.30117 0.30940 0.32191 0.33104 0.33383 0.33857 0.34411 0.35774 0.36213 0.36504 0.37109 0.38454 0.39289 0.40014 0.40159 0.41626 0.42815 0.43229 0.44383 0.45628 0.46770 0.47412 0.48964 0.50714 0.51392 0.53318 0.54004 0.57951 0.60521 0.62334 0.64315 0.66247 0.67440 0.71180 0.71629 0.72159 0.75608 0.79409 0.80423 0.81538 0.83713 0.85404 0.86151 0.86698 0.87614 0.91079 0.92131 0.92855 0.94496 0.95885 0.96701 0.98868 0.99894 1.03290 1.04291 1.05154 1.06059 1.06272 1.06717 1.07210 1.07431 1.10781 1.12389 1.14795 1.15393 1.17369 1.19860 1.24600 1.27195 1.27849 1.29253 1.35611 1.47208 1.49172 1.67964 1.77302 1.78400 22.27081 22.48072 22.49171 22.49724 22.55575 22.56727 22.57246 22.61932 22.62152 22.66381 22.71649 22.77605 31.48467 41.52343 41.55407 41.56669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.295256 -0.257941 -0.261309 -0.303479 -0.373209 -0.253884 0.216739 0.347919 -0.326943 -0.341791 -0.363331 -0.341116 0.182897 -0.247256 -0.621678 -0.683105 0.198739 0.219653 0.245747 0.216731 0.271063 0.266743 0.254925 0.246685 0.256986 0.212130 0.211804 0.192432 0.224153 0.228239 0.209096 0.233715 0.233903 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 N C C C C C C C C C C C C -0.295256 -0.257941 -0.261309 -0.046493 0.045182 0.208593 0.216739 0.347919 -0.055880 -0.075048 -0.108406 -0.094431 0.182897 0.176678 0.023146 -0.006391 0.00000 5.47599749e-01 -1.74155648e+00 -3.55519508e-01 2.44063765e+02 -1.30371660e+01 1.48952523e+02 -1.01928555e+00 -1.86872305e+00 8.47224669e+01 -7.5422 -0.0008 0.0003 0.0007 6.2120 8.6936 22.4774 41.5688 45.5292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8192 41.5309 45.5077 61.4005 67.0037 94.8644 111.5389 119.6361 127.3795 172.4819 182.6007 217.4116 234.1427 244.4067 270.1526 307.8191 311.7293 391.2531 418.1263 421.8646 453.4337 507.1250 515.3162 621.0105 634.3553 661.8935 677.3038 755.5273 757.5111 802.2267 812.8469 814.0523 836.5407 855.9319 900.9677 920.2219 969.6451 970.2506 991.4938 1000.5990 1032.9775 1044.2828 1060.1109 1085.0581 1114.8725 1119.6242 1121.1691 1134.7483 1156.1532 1170.2490 1173.5744 1217.8302 1230.0150 1249.5178 1262.7057 1264.6881 1299.3489 1320.3581 1364.7175 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