Gaussian 09 GINC-KIMIK2070 CBGUSER 000100052 EM64L-G09RevD.01 26-Jul-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 339.0224699999999 0 1 AuxInfo=1/0/N:10,12,15,13,8,9,16,11,17,14,1,7,6,3,2,5,4/CRV:3.3,7.3,9.3,10.3,16.1,17.1/rA:30IOOO1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s8s9;s2s8;s9s11;s3s8;s4s6s7;s6;s1s15;s5s7s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3303.inp" -scrdir="/scratch/" chk=000100052.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 000100052 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 30 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 11 27 13 29 14 17 9 14 15 14 17 30 10 11 13 18 10 12 19 20 21 12 22 23 24 25 26 16 28 17 2.0481 1.4229 0.9723 1.4175 0.9724 1.2328 1.2282 1.4422 1.4098 1.3888 1.399 1.3884 1.0163 1.5307 1.5299 1.5205 1.0921 1.5339 1.5393 1.0961 1.0954 1.0979 1.5276 1.0943 1.0955 1.0964 1.0949 1.0943 1.3384 1.0764 1.4886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 9 9 14 14 14 17 10 10 10 11 11 13 6 6 6 10 10 12 8 8 8 9 9 20 2 2 2 8 8 12 9 9 9 11 11 23 3 3 3 8 8 25 4 4 6 6 6 16 1 1 15 5 5 7 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 27 29 14 15 15 17 30 30 11 13 18 13 18 18 10 12 19 12 19 19 9 20 21 20 21 21 8 12 22 12 22 22 11 23 24 23 24 24 8 25 26 25 26 26 6 7 7 16 28 28 15 17 17 7 16 16 107.5099 107.7543 121.0891 118.3869 120.524 127.1456 116.3524 116.5019 102.6266 112.5561 111.5833 115.0931 108.4937 106.5237 111.7943 111.2782 109.4212 106.1972 108.6285 109.432 104.6281 112.1446 109.9318 113.9419 109.1216 107.046 111.9544 108.5955 108.4129 103.146 112.3598 112.2958 105.6858 113.0078 109.9395 109.9228 111.7356 106.6435 108.7506 108.5208 108.3239 111.1186 112.1563 107.8714 123.9293 121.0924 114.9784 124.2309 117.5081 118.2377 122.0099 119.3352 118.6549 122.9362 122.5975 114.4663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 27 27 27 29 29 29 14 14 14 15 15 15 9 9 15 15 9 9 14 14 17 17 30 30 14 14 30 30 11 11 11 13 13 13 18 18 18 10 10 10 13 13 13 18 18 18 10 10 10 11 11 11 18 18 18 6 6 6 12 12 12 19 19 19 6 6 6 10 10 10 19 19 19 2 2 2 8 8 8 22 22 22 6 6 28 28 1 1 15 15 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 8 12 22 8 25 26 10 12 19 10 12 19 4 7 4 7 16 28 16 28 4 6 4 6 5 16 5 16 9 20 21 9 20 21 9 20 21 2 12 22 2 12 22 2 12 22 3 25 26 3 25 26 3 25 26 8 20 21 8 20 21 8 20 21 11 23 24 11 23 24 11 23 24 9 23 24 9 23 24 9 23 24 1 17 1 17 5 7 5 7 -178.307 -65.0818 57.1869 -61.4672 59.53 176.3941 120.3561 -121.0814 -0.0255 -59.616 58.9465 -179.9976 -0.0546 179.9849 179.9168 -0.0436 179.9919 -1.7999 0.0196 178.2279 -179.9283 0.0334 0.0407 -179.9976 179.9504 0.0019 -0.0185 -179.9671 37.1779 161.1664 -79.8719 161.4863 -74.5252 44.4365 -78.8106 45.1779 164.1396 74.466 -42.0992 -163.2536 -48.1471 -164.7124 74.1332 -167.3422 76.0925 -45.0618 179.5271 60.1392 -60.6902 -63.3513 177.2608 56.4313 56.9317 -62.4562 176.7143 103.4839 -19.3454 -138.9102 -18.0588 -140.8882 99.547 -135.6726 101.4981 -18.0667 -129.8913 -9.6416 109.3748 -8.0188 112.2309 -128.7527 109.0591 -130.6913 -11.6749 -87.9527 149.7982 31.604 30.9718 -91.2772 150.5286 152.1696 29.9206 -88.2736 -179.9796 0.0185 1.8242 -178.1776 0.0211 179.9698 -179.9771 -0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8128 NPrTT= 41136 LenC2= 7474 LenP2D= 25173. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.12D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00465 0.00554 0.00691 0.01340 0.01362 0.01428 0.01521 0.01660 0.01775 0.01922 0.01999 0.02106 0.02320 0.02392 0.03206 0.03960 0.04043 0.04247 0.04418 0.04777 0.04889 0.05165 0.05266 0.05399 0.05662 0.05833 0.05885 0.06061 0.06890 0.07182 0.07214 0.07381 0.09403 0.11376 0.11677 0.13942 0.14000 0.14932 0.15327 0.15752 0.15993 0.16302 0.16445 0.18709 0.19886 0.22148 0.22645 0.23162 0.24038 0.24879 0.24995 0.25232 0.26271 0.27079 0.27266 0.28468 0.29146 0.29972 0.30822 0.32203 0.33929 0.34110 0.34156 0.34209 0.34264 0.34326 0.34387 0.34509 0.34647 0.36560 0.38031 0.40521 0.42567 0.42972 0.43351 0.44635 0.45077 0.47673 0.52844 0.52960 0.56110 0.86861 0.90427 RFO step: Lambda=-2.87194122D-07. 1 2 0.00119354 0.00000079 0.00000067 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4.00964 2.78928 1.86888 2.78462 1.87229 2.38085 2.37914 2.82154 2.68620 2.62586 2.65336 2.70222 1.93817 2.94242 2.92555 2.90296 2.10195 2.96475 2.94967 2.07927 2.08694 2.08545 2.91566 2.09118 2.09318 2.08561 2.09957 2.08009 2.60033 2.06482 2.77934 1.90889 1.90156 2.06574 2.10155 2.11577 2.25530 2.00983 2.01804 1.80043 1.99524 1.91049 1.99258 1.86310 1.89588 1.98538 1.96444 1.82675 1.84583 1.92466 1.91782 1.84867 1.96716 1.91457 1.95730 1.90214 1.87351 1.85143 1.92600 1.93041 1.79888 1.96590 1.98318 1.80832 1.93150 1.95701 1.91163 1.97612 1.87929 1.95214 1.93626 1.82743 1.92595 1.91165 1.90761 2.15439 2.14418 1.98461 2.15304 2.01523 2.11491 2.11570 2.06617 2.10132 2.10201 2.22490 1.95627 3.06790 -1.27847 0.93104 -1.21684 0.94180 2.99765 2.21690 -1.96719 0.11496 -0.94217 1.15693 -3.04411 -0.00263 3.13736 -3.12660 0.01339 -3.13409 0.01088 -0.01048 3.13449 3.13117 -0.00883 -0.00575 3.13744 -3.13774 0.00050 -0.00085 3.13739 0.46137 2.60774 -1.58903 2.63502 -1.50180 0.58461 -1.51709 0.62928 2.71569 1.29553 -0.72916 -2.87349 -0.87985 -2.90455 1.23431 -2.97494 1.28355 -0.86078 3.04362 0.87918 -1.22163 -1.17204 2.94670 0.84589 0.90457 -1.25987 2.92251 2.13856 -0.01404 -2.08592 -0.02615 -2.17874 2.03256 -2.09870 2.03189 -0.03999 -2.59904 -0.55149 1.54717 -0.42126 1.62630 -2.55822 1.65583 -2.57979 -0.48113 -1.25684 2.96495 0.86739 0.71390 -1.34750 2.83813 2.84665 0.78525 -1.31231 3.14078 0.00110 -0.00437 3.13913 0.00194 -3.13602 -3.14151 0.00372 -0.00004 0.00004 -0.00005 0.00001 -0.00004 -0.00003 -0.00009 0.00008 -0.00004 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00001 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00005 0.00005 -0.00006 0.00005 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 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00007 -0.00004 0.00007 -0.00005 -0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00006 -0.00002 0.00005 -0.00007 -0.00005 0.00010 0.00001 -0.00002 0.00001 0.00005 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00014 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00008 -0.00011 -0.00003 0.00001 -0.00002 0.00005 0.00003 -0.00004 0.00004 -0.00010 -0.00006 0.00003 0.00005 0.00003 0.00001 0.00002 -0.00011 0.00011 0.00001 -0.00003 -0.00004 -0.00002 -0.00005 0.00008 0.00005 -0.00001 0.00003 -0.00006 0.00004 -0.00009 0.00009 -0.00001 0.00000 0.00002 -0.00007 0.00008 -0.00001 -0.00003 -0.00001 0.00005 -0.00004 0.00004 0.00003 -0.00007 0.00000 0.00005 -0.00005 -0.00003 0.00004 0.00000 0.00013 0.00019 0.00012 -0.00039 -0.00027 -0.00034 0.00091 0.00091 0.00086 0.00089 0.00089 0.00084 -0.00041 -0.00014 -0.00039 -0.00012 0.00008 0.00013 0.00006 0.00011 -0.00011 -0.00039 -0.00013 -0.00041 -0.00130 0.00084 -0.00128 0.00086 0.00019 0.00034 0.00023 0.00023 0.00039 0.00028 0.00018 0.00033 0.00023 0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00007 -0.00002 -0.00002 -0.00008 0.00042 0.00034 0.00033 0.00043 0.00034 0.00034 0.00046 0.00038 0.00038 -0.00041 -0.00051 -0.00054 -0.00034 -0.00043 -0.00047 -0.00042 -0.00052 -0.00055 0.00035 0.00022 0.00019 0.00035 0.00023 0.00020 0.00045 0.00033 0.00030 -0.00021 -0.00011 -0.00009 -0.00022 -0.00012 -0.00010 -0.00011 -0.00001 0.00001 0.00028 0.00046 0.00023 0.00041 0.00168 -0.00065 0.00151 -0.00082 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00005 0.00006 -0.00015 0.00014 0.00009 -0.00017 -0.00003 0.00005 -0.00003 -0.00014 -0.00004 -0.00004 -0.00015 -0.00003 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00008 0.00007 -0.00011 0.00000 0.00008 0.00034 -0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00008 0.00017 0.00022 -0.00006 0.00003 -0.00013 -0.00006 0.00001 0.00001 0.00018 0.00017 -0.00005 -0.00019 -0.00013 -0.00001 -0.00012 0.00027 -0.00019 0.00002 0.00005 0.00025 -0.00001 -0.00002 -0.00015 -0.00015 0.00008 -0.00001 0.00008 0.00002 -0.00003 -0.00006 -0.00001 -0.00004 -0.00011 0.00022 -0.00012 0.00011 -0.00003 -0.00004 -0.00005 0.00008 -0.00008 0.00005 0.00003 -0.00004 -0.00001 0.00005 0.00013 -0.00016 0.00004 -0.00047 -0.00051 -0.00043 0.00103 0.00076 0.00079 -0.00251 -0.00243 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-0.00001 0.00003 -0.00006 0.00000 0.00006 0.00018 -0.00005 0.00001 -0.00008 -0.00003 -0.00003 0.00004 0.00008 0.00012 -0.00001 -0.00014 -0.00010 0.00000 -0.00010 0.00015 -0.00008 0.00003 0.00001 0.00021 -0.00002 -0.00007 -0.00007 -0.00010 0.00006 0.00002 0.00002 0.00006 -0.00012 0.00003 -0.00002 -0.00004 -0.00009 0.00015 -0.00004 0.00010 -0.00006 -0.00005 0.00001 0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00003 0.00000 0.00010 -0.00013 0.00003 -0.00034 -0.00032 -0.00031 0.00064 0.00049 0.00045 -0.00160 -0.00152 -0.00153 -0.00081 -0.00074 -0.00074 -0.00010 0.00052 -0.00090 -0.00027 -0.00042 -0.00024 0.00039 0.00057 -0.00005 -0.00067 0.00009 -0.00053 -0.00136 0.00133 -0.00150 0.00119 -0.00071 -0.00088 -0.00082 -0.00071 -0.00088 -0.00082 -0.00077 -0.00093 -0.00088 0.00040 0.00037 0.00039 0.00037 0.00034 0.00036 0.00048 0.00045 0.00047 -0.00037 -0.00019 -0.00015 -0.00022 -0.00004 0.00000 -0.00033 -0.00015 -0.00011 0.00095 0.00113 0.00115 0.00083 0.00102 0.00103 0.00104 0.00122 0.00123 -0.00072 -0.00084 -0.00081 -0.00062 -0.00074 -0.00071 -0.00085 -0.00097 -0.00093 -0.00006 -0.00003 0.00005 0.00015 0.00017 0.00025 0.00002 0.00004 0.00012 0.00025 0.00036 0.00006 0.00017 0.00193 -0.00099 0.00182 -0.00110 4.00955 2.78928 1.86884 2.78460 1.87226 2.38084 2.37913 2.82159 2.68611 2.62593 2.65341 2.70216 1.93814 2.94245 2.92553 2.90287 2.10190 2.96472 2.94955 2.07923 2.08694 2.08545 2.91567 2.09120 2.09319 2.08559 2.09953 2.08013 2.60028 2.06482 2.77942 1.90908 1.90154 2.06573 2.10153 2.11580 2.25524 2.00984 2.01810 1.80061 1.99519 1.91050 1.99250 1.86307 1.89585 1.98543 1.96451 1.82687 1.84582 1.92453 1.91772 1.84866 1.96706 1.91473 1.95721 1.90217 1.87352 1.85164 1.92598 1.93034 1.79881 1.96580 1.98324 1.80833 1.93152 1.95707 1.91151 1.97615 1.87927 1.95210 1.93617 1.82758 1.92591 1.91175 1.90755 2.15435 2.14419 1.98465 2.15299 2.01531 2.11488 2.11566 2.06620 2.10132 2.10211 2.22477 1.95630 3.06756 -1.27879 0.93072 -1.21620 0.94229 2.99810 2.21530 -1.96871 0.11342 -0.94298 1.15619 -3.04486 -0.00273 3.13788 -3.12750 0.01312 -3.13451 0.01064 -0.01009 3.13506 3.13112 -0.00950 -0.00565 3.13691 -3.13911 0.00183 -0.00235 3.13858 0.46066 2.60686 -1.58985 2.63431 -1.50268 0.58379 -1.51785 0.62834 2.71481 1.29593 -0.72880 -2.87310 -0.87948 -2.90421 1.23467 -2.97446 1.28400 -0.86031 3.04325 0.87899 -1.22178 -1.17226 2.94666 0.84589 0.90424 -1.26002 2.92240 2.13951 -0.01290 -2.08477 -0.02531 -2.17773 2.03359 -2.09767 2.03310 -0.03876 -2.59977 -0.55233 1.54637 -0.42188 1.62556 -2.55893 1.65499 -2.58076 -0.48206 -1.25689 2.96492 0.86745 0.71405 -1.34733 2.83838 2.84667 0.78529 -1.31218 3.14103 0.00147 -0.00431 3.13931 0.00387 -3.13701 -3.13969 0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000024 0.005293 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.018943e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 11 27 13 29 14 17 9 14 15 14 17 30 10 11 13 18 10 12 19 20 21 12 22 23 24 25 26 16 28 17 2.1218 1.476 0.989 1.4736 0.9908 1.2599 1.259 1.4931 1.4215 1.3895 1.4041 1.43 1.0256 1.5571 1.5481 1.5362 1.1123 1.5689 1.5609 1.1003 1.1044 1.1036 1.5429 1.1066 1.1077 1.1037 1.111 1.1007 1.376 1.0927 1.4708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 13 9 9 14 14 14 17 10 10 10 11 11 13 6 6 6 10 10 12 8 8 8 9 9 20 2 2 2 8 8 12 9 9 9 11 11 23 3 3 3 8 8 25 4 4 6 6 6 16 1 1 15 5 5 7 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 27 29 14 15 15 17 30 30 11 13 18 13 18 18 10 12 19 12 19 19 9 20 21 20 21 21 8 12 22 12 22 22 11 23 24 23 24 24 8 25 26 25 26 26 6 7 7 16 28 28 15 17 17 7 16 16 109.3713 108.9513 118.3579 120.4097 121.2246 129.2193 115.155 115.6253 103.1568 114.3186 109.4628 114.1662 106.7476 108.6258 113.7541 112.5538 104.6652 105.7582 110.2751 109.883 105.9208 112.7102 109.6969 112.1448 108.9847 107.344 106.0791 110.3518 110.6045 103.0683 112.6377 113.628 103.6088 110.6669 112.1284 109.5284 113.2231 107.6751 111.8493 110.9396 104.704 110.3488 109.5294 109.2982 123.4377 122.8527 113.7095 123.3599 115.4642 121.1756 121.2206 118.3826 120.3967 120.4366 127.4773 112.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 27 27 27 29 29 29 14 14 14 15 15 15 9 9 15 15 9 9 14 14 17 17 30 30 14 14 30 30 11 11 11 13 13 13 18 18 18 10 10 10 13 13 13 18 18 18 10 10 10 11 11 11 18 18 18 6 6 6 12 12 12 19 19 19 6 6 6 10 10 10 19 19 19 2 2 2 8 8 8 22 22 22 6 6 28 28 1 1 15 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 8 12 22 8 25 26 10 12 19 10 12 19 4 7 4 7 16 28 16 28 4 6 4 6 5 16 5 16 9 20 21 9 20 21 9 20 21 2 12 22 2 12 22 2 12 22 3 25 26 3 25 26 3 25 26 8 20 21 8 20 21 8 20 21 11 23 24 11 23 24 11 23 24 9 23 24 9 23 24 9 23 24 1 17 1 17 5 7 5 175.7777 -73.2507 53.3445 -69.7199 53.9614 171.7526 127.019 -112.7116 6.5865 -53.9822 66.2872 -174.4148 -0.1507 179.7574 -179.1409 0.7672 -179.5702 0.6231 -0.6006 179.5928 179.4026 -0.5062 -0.3293 179.762 -179.7795 0.0285 -0.0487 179.7594 26.4347 149.4124 -91.0449 150.9755 -86.0469 33.4959 -86.9227 36.055 155.5977 74.2284 -41.7781 -164.639 -50.4118 -166.4184 70.7207 -170.4514 73.5421 -49.3189 174.3866 50.3734 -69.9944 -67.1532 168.8336 48.4659 51.8282 -72.185 167.4473 122.5304 -0.8044 -119.5142 -1.498 -124.8329 116.4573 -120.2467 116.4184 -2.2914 -148.9143 -31.5979 88.6466 -24.1362 93.1801 -146.5754 94.8723 -147.8113 -27.5668 -72.0113 169.8793 49.698 40.9035 -77.2058 162.6129 163.1011 44.9917 -75.1896 179.9536 0.0632 -0.2504 179.8591 0.111 -179.6805 -179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 339.0224699999999 AuxInfo=1/0/N:10,12,15,13,8,9,16,11,17,14,1,7,6,3,2,5,4/CRV:3.3,7.3,9.3,10.3,16.1,17.1/rA:30IOOO1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s8s9;s2s8;s9s11;s3s8;s4s6s7;s6;s1s15;s5s7s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.515843 0.000000 6.856031 3.415385 0.000000 6.140429 5.668323 7.589463 0.000000 3.241752 8.421889 8.840449 4.592942 0.000000 4.312358 4.462382 5.648781 2.334002 4.065967 0.000000 4.324775 6.780451 7.888885 2.293160 2.300027 2.368655 0.000000 5.529878 2.448039 2.388937 5.204108 6.846471 3.308004 5.607824 0.000000 5.387577 3.101615 4.790591 2.850496 5.507169 1.442155 3.715152 2.425210 0.000000 5.631319 2.942766 3.763692 3.962461 6.221118 2.464796 4.662159 1.530671 1.533887 0.000000 6.141728 1.422863 2.990603 5.232233 7.292791 3.554254 5.894227 1.529914 2.444253 2.389018 0.000000 5.613621 2.396748 4.399301 3.972742 6.212432 2.461761 4.660122 2.395272 1.539256 2.457502 1.527616 0.000000 6.576335 2.922155 1.417545 6.481692 8.123004 4.720758 6.957970 1.520494 3.792531 2.537787 2.574025 3.797652 0.000000 4.907824 5.544096 7.011289 1.232829 3.608382 1.409781 1.399037 4.642767 2.483341 3.567841 4.817214 3.570525 5.998636 0.000000 2.981976 4.988424 5.392940 3.575357 3.560354 1.388764 2.706867 3.325589 2.431633 2.983286 3.786570 2.970351 4.693650 2.430006 0.000000 2.048091 6.316483 6.485664 4.092359 2.386219 2.410667 2.419766 4.579109 3.692682 4.235903 5.081086 4.222828 5.863036 2.859734 1.338440 0.000000 3.065577 7.211488 7.785092 3.596677 1.228160 2.837881 1.388368 5.699806 4.279012 5.034409 6.116288 5.026231 7.016800 2.496127 2.432707 1.488569 0.000000 4.588845 3.358759 2.567809 5.447223 6.289969 3.267335 5.393377 1.092100 2.833805 2.182998 2.143197 2.736798 2.109298 4.661770 2.828823 3.936035 5.223974 0.000000 6.324272 3.311176 5.541670 2.392233 5.991499 2.081423 3.925738 3.260145 1.096051 2.151326 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.03394 0.97411 1.08266 0.70143 1.05786 0.80906 0.26300 0.82402 0.03326 0.01434 0.02730 1.13225 0.85955 0.93858 0.91223 1.21595 1.13490 1.12374 0.42313 0.34415 0.34840 1.13228 0.85954 0.94417 0.89191 1.16958 1.04624 1.25374 0.40550 0.24535 0.45364 1.13246 0.85923 0.97148 0.84376 1.29919 1.04150 1.06295 0.43096 0.21245 0.37924 1.13247 0.85919 0.97359 0.84862 1.09695 1.27194 1.02880 0.22450 0.40351 0.36650 1.15913 0.83104 0.82760 0.68461 0.98678 0.97557 1.15571 0.09501 0.02572 0.41110 1.15914 0.83107 0.83287 0.71220 0.98903 0.99765 1.15542 0.16356 0.10047 0.45339 1.17429 0.81396 0.73112 0.53938 0.89173 0.89506 0.86236 0.04747 0.12289 0.04505 1.17427 0.81407 0.73383 0.55512 0.76992 0.97008 0.89043 -0.05038 0.16476 0.04189 1.17423 0.81414 0.72223 0.65705 0.90402 0.89415 0.89312 0.19225 0.15907 0.14807 1.17438 0.81406 0.74100 0.55743 0.81638 0.82830 0.92953 0.05018 -0.02173 0.19885 1.17425 0.81407 0.72702 0.62691 0.89231 0.91755 0.88027 0.14046 0.28207 0.13082 1.17432 0.81416 0.74101 0.63126 0.87669 0.87230 0.87371 0.14293 0.18186 0.10687 1.17437 0.81438 0.79188 0.10182 0.85383 0.87785 0.80423 0.17326 0.05320 0.14965 1.17431 0.81404 0.76688 0.35300 0.99262 0.84539 0.79262 0.00285 -0.02578 0.18841 1.17430 0.81400 0.71813 0.83614 0.92557 0.82438 0.86744 0.09731 0.02363 0.30944 1.17443 0.81406 0.79244 0.18118 0.90776 0.85387 0.76926 0.09747 0.04922 0.14123 0.52720 0.24904 0.51386 0.19227 0.51653 0.23321 0.51360 0.22602 0.52489 0.23338 0.51771 0.22243 0.51615 0.23746 0.52350 0.27640 0.51583 0.22827 0.49751 0.15436 0.52138 0.21057 0.50158 0.16850 0.48315 0.14814 2.6791 0.4858 1.3753 3.0504 -148.8797 -116.4299 -107.6095 2.5879 4.2285 -3.6868 -24.5734 7.8765 16.6969 2.5879 4.2285 -3.6868 48.6581 -77.5466 -15.9919 45.9147 -125.3057 4.6267 47.4270 -57.1077 9.4604 -9.9938 -5955.2667 -2160.2176 -443.5919 364.9595 135.3135 229.4328 -61.3218 84.0269 -79.8481 -1192.3635 -805.6944 -447.2194 -37.9484 26.2264 83.2158 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 0 339.0224699999999 AuxInfo=1/0/N:10,12,15,13,8,9,16,11,17,14,1,7,6,3,2,5,4/CRV:3.3,7.3,9.3,10.3,16.1,17.1/rA:30IOOO1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s8s9;s2s8;s9s11;s3s8;s4s6s7;s6;s1s15;s5s7s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.066647 0.000000 8.099690 3.524970 0.000000 6.265354 5.179724 7.737439 0.000000 3.359383 8.565082 9.796592 4.673286 0.000000 4.398706 4.440780 6.096106 2.362543 4.142080 0.000000 4.392026 6.632401 8.444237 2.340541 2.335341 2.365839 0.000000 6.258306 2.416846 2.493219 5.305856 7.454110 3.613449 5.966405 0.000000 5.548234 2.965348 4.951122 2.837081 5.635071 1.493097 3.744572 2.495195 0.000000 5.809490 2.912690 3.895714 4.071218 6.441116 2.564738 4.792834 1.557061 1.568878 0.000000 6.828836 1.476022 3.123313 5.076476 7.711012 3.731606 6.036776 1.548137 2.439317 2.432803 0.000000 5.919012 2.478558 4.533779 3.873543 6.396889 2.540380 4.688432 2.420222 1.560899 2.495576 1.542903 0.000000 7.479808 2.851122 1.473559 6.532845 8.818976 5.021486 7.335147 1.536180 3.846282 2.598910 2.589168 3.833854 0.000000 5.005565 5.303388 7.386720 1.259891 3.668562 1.421478 1.404100 4.894858 2.503224 3.692019 4.856642 3.562464 6.236723 0.000000 3.069579 5.235442 6.151396 3.613693 3.658058 1.389545 2.708199 3.832882 2.502108 3.078027 4.210187 3.152378 5.241104 2.449348 0.000000 2.121812 6.593934 7.419742 4.143649 2.449790 2.434581 2.406124 5.173435 3.789522 4.383087 5.561009 4.424697 6.542043 2.883896 1.376037 0.000000 3.103562 7.310672 8.602221 3.693609 1.258987 2.886346 1.429954 6.226133 4.379322 5.210789 6.468770 5.172869 7.606593 2.560329 2.470761 1.470761 0.000000 5.525468 3.363373 2.674430 5.744496 7.165908 3.713213 5.986627 1.112307 2.960824 2.194495 2.150899 2.720972 2.165306 5.109142 3.524342 4.764195 5.992904 0.000000 6.418211 2.979653 5.562808 2.267526 6.000322 2.066845 3.849241 3.242793 1.100303 2.206452 2.977321 2.194377 4.380163 2.457502 3.351725 4.500163 4.787385 3.917466 0.000000 5.138315 4.000273 4.365048 4.345157 5.952821 2.609393 4.591350 2.229754 2.233206 1.104364 3.377941 3.295765 3.105560 3.740346 2.744897 3.886698 4.789232 2.439610 2.941289 0.000000 6.774754 2.855140 4.116675 4.215691 7.122815 3.280123 5.313136 2.191032 2.192200 1.103574 2.934958 3.205231 2.678670 4.124564 4.013745 5.257647 5.912982 3.074461 2.309576 1.778801 0.000000 7.201874 2.133739 2.958570 6.022201 8.372695 4.587589 6.848050 2.222638 3.436942 3.427874 1.106607 2.230193 2.972818 5.746962 4.871542 6.162467 7.163242 2.454496 4.019179 4.265734 3.975003 0.000000 5.147813 3.425975 4.779838 4.359177 5.993660 2.629488 4.629295 2.790863 2.209917 3.030178 2.179457 1.107664 4.271677 3.765955 2.756150 3.910346 4.826923 2.629718 3.061091 3.554485 3.951251 2.484890 0.000000 6.608449 2.708373 5.339990 3.770989 6.697761 3.062513 4.865053 3.412090 2.225375 3.416841 2.222951 1.103659 4.706612 3.717909 3.862610 5.003403 5.523420 3.788333 2.401418 4.269558 3.936423 2.719386 1.785307 0.000000 7.387910 3.807479 2.139162 6.823512 8.809050 5.262928 7.458239 2.186614 4.273950 2.790311 3.535814 4.574127 1.111047 6.457901 5.365525 6.571418 7.645089 2.590873 4.821645 2.928593 2.776807 3.999788 4.943538 5.521984 0.000000 8.322323 2.406422 2.050951 6.524456 9.346860 5.374123 7.655333 2.168408 4.036834 2.925952 2.751214 4.060369 1.100736 6.440494 5.842283 7.181297 8.110388 3.070314 4.303520 3.635740 2.627168 3.221446 4.727302 4.751105 1.803992 0.000000 8.622468 0.988971 4.215412 5.425441 8.978668 4.932430 6.997659 3.291976 3.523477 3.785621 2.031026 2.768360 3.756668 5.664739 5.787376 7.107558 7.743555 4.127482 3.405084 4.880691 3.752930 2.366615 3.694894 2.612934 4.758193 3.274692 0.000000 3.166132 4.918134 5.289689 4.464026 4.587943 2.104828 3.799228 3.164718 2.632421 2.795751 3.719970 2.975283 4.526905 3.404320 1.092654 2.154998 3.474041 2.621499 3.670947 2.445812 3.857967 4.249052 2.434645 3.884551 4.655185 5.268678 5.536019 0.000000 7.629307 4.264558 0.990775 8.051687 9.625189 6.191129 8.488125 2.754591 5.228029 4.154039 3.567138 4.810397 2.025166 7.552572 6.021598 7.199782 8.479884 2.528195 5.984016 4.416770 4.557340 3.324019 4.840916 5.706440 2.370088 2.879385 4.962374 5.058796 0.000000 5.188723 7.347487 9.366293 2.526886 2.516445 3.284551 1.025634 6.876301 4.553592 5.644398 6.875905 5.505068 8.217747 2.060993 3.733788 3.334827 2.089321 6.963960 4.464412 5.478102 6.048089 7.707908 5.518342 5.543526 8.340037 8.461845 7.650541 4.824513 9.453575 0.000000 0.4606665 0.1581267 0.1233979 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8128 NPrTT= 41136 LenC2= 7394 LenP2D= 24684. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.40D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -809.281283173741 -808.953676292540 0.327606881201 -809.547989065052 -0.594312772511 -809.635348177669 -0.087359112618 -809.681014078503 -0.045665900834 -809.688342399920 -0.007328321417 -809.688965312176 -0.000622912257 -809.689053296261 -0.000087984084 -809.689060062495 -0.000006766235 -809.689060625320 -0.000000562824 -809.689060679378 -0.000000054058 -809.689060687234 -0.000000007856 -809.689060687882 -0.000000000648 -809.689060688020 -0.000000000138 -809.689060688016 0.000000000004 -809.689060687988 0.000000000029 -809.689060688 16 7.993475032806e+02 -4.345251564169e+03 1.507779637167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211754. IVT= 137401 IEndB= 137401 NGot= 402653184 MDV= 212322528 LenX= 212322528 LenY= 212283278 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.05405785e+00 1.91129712e-01 5.41072070e-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 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004719270 0.023688568 0.003739042 0.021551237 -0.011112668 -0.026486415 0.032787218 0.011029534 0.015052513 0.008073034 -0.038341989 -0.005551869 -0.049245685 0.009807117 -0.001658253 -0.025704734 0.008265601 0.000126190 0.007904151 -0.002068291 0.000337530 0.016229790 -0.015490451 -0.015970754 0.009544503 -0.015637720 -0.002339270 0.002043723 0.004444737 -0.006724292 -0.010595307 0.013765919 0.015360360 -0.001080262 -0.000824723 0.010841137 -0.008329921 -0.008945729 -0.006919808 -0.001651240 0.017366261 0.002441571 0.019415881 -0.007982912 0.002278465 -0.027318169 -0.019247779 -0.005846579 0.031632964 0.021059113 0.004821016 -0.006911838 0.007343326 0.004460386 -0.008803361 -0.002397702 -0.000286814 -0.005977397 0.000184230 -0.003273360 0.004397512 -0.001224439 -0.001015009 -0.000116788 0.009317857 0.005927781 -0.007294534 0.003136702 0.001270874 0.001273526 -0.002955774 0.004771698 -0.007120920 -0.000773587 -0.012435293 0.003561155 -0.003726706 0.003577147 0.005525781 -0.008653867 0.010452618 0.010917156 0.000963611 0.000056926 -0.005603711 0.014968109 0.004262656 -0.004384494 -0.005956347 -0.001270193 0.049245685 0.012908581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.715012429570 -809.715040625682 -0.000028196111 -809.715039210185 0.000001415497 -809.715041106229 -0.000001896044 -809.715041227424 -0.000000121195 -809.715041244164 -0.000000016740 -809.715041245642 -0.000000001477 -809.715041245922 -0.000000000281 -809.715041245924 -0.000000000002 -809.715041246 9 7.981230788348e+02 -4.283399844623e+03 1.477763812343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211754. IVT= 137401 IEndB= 137401 NGot= 402653184 MDV= 212322528 LenX= 212322528 LenY= 212283278 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= 19503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.03572 0.96526 1.06233 0.69903 1.06308 0.79595 0.29895 0.84138 0.02999 0.01444 0.02807 1.13234 0.85949 0.94163 0.92937 1.26953 1.04559 1.12440 0.48230 0.29477 0.38711 1.13238 0.85947 0.94858 0.90841 1.16401 1.00577 1.26023 0.44091 0.22581 0.48309 1.13252 0.85918 0.97424 0.85731 1.27948 1.03438 1.06630 0.42515 0.23153 0.39193 1.13254 0.85913 0.97744 0.86166 1.03959 1.30316 1.02665 0.21009 0.43695 0.37290 1.15920 0.83102 0.82693 0.71645 0.97800 0.96734 1.14080 0.12704 0.01795 0.41944 1.15921 0.83105 0.83172 0.73308 0.97532 0.98863 1.14861 0.13797 0.14795 0.46412 1.17435 0.81402 0.73016 0.54187 0.87443 0.88936 0.85399 -0.00415 0.14306 0.06150 1.17439 0.81406 0.73462 0.58010 0.73013 0.97198 0.87932 -0.05746 0.11820 0.05428 1.17428 0.81419 0.72040 0.68244 0.87996 0.89623 0.88865 0.15608 0.17817 0.16524 1.17448 0.81406 0.74127 0.57862 0.85196 0.76608 0.91162 0.08977 -0.02125 0.19182 1.17431 0.81412 0.72704 0.63607 0.86718 0.92187 0.87477 0.08178 0.32321 0.12497 1.17441 0.81418 0.73996 0.65944 0.82424 0.89732 0.86273 0.10472 0.21719 0.12396 1.17444 0.81438 0.79297 0.11936 0.84661 0.86799 0.79375 0.15344 0.05773 0.15678 1.17438 0.81412 0.76783 0.41455 0.96849 0.85006 0.77642 0.00723 0.02867 0.19489 1.17439 0.81405 0.72396 0.77250 0.90664 0.79854 0.86750 0.05234 0.06912 0.31018 1.17452 0.81408 0.79263 0.21003 0.89096 0.84246 0.76105 0.07443 0.05038 0.15147 0.51605 0.26262 0.51008 0.19747 0.51475 0.24973 0.51186 0.22650 0.51679 0.23701 0.51247 0.25998 0.51238 0.23291 0.51528 0.28741 0.51086 0.22349 0.48823 0.16197 0.51255 0.21166 0.49196 0.17914 0.48002 0.15235 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 I O O O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.165803 -0.466551 -0.428646 -0.252040 -0.220115 -0.184173 -0.417665 -0.078596 0.000388 -0.555641 -0.098434 -0.545321 -0.418154 0.222554 0.003352 -0.489217 0.237982 0.221333 0.292444 0.235519 0.261637 0.246209 0.227549 0.254709 0.197309 0.265655 0.349792 0.275785 0.328903 0.367630 0.00000 1.37516587e+00 6.35614854e-01 5.01687994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4953 1.6156 1.2752 4.0563 -151.9146 -112.8864 -109.2803 4.4840 4.1266 -4.0382 -27.2208 11.8074 15.4134 4.4840 4.1266 -4.0382 134.8099 -61.6142 -11.2446 62.5765 -95.5490 8.8611 61.0983 -52.8016 8.0861 -14.1872 -7363.1961 -2066.5969 -406.5829 463.2719 153.0044 331.7633 -30.3721 91.5784 -31.2641 -1168.4720 -993.2118 -425.6251 -36.0614 38.4350 120.7455 0 -809.7150412 9.995E-9 5.636E-5 -20.2380201,8.7785176,11.4595025,3.3337433,3.0680368,-3.0022939 C01 [X(C10H13I1N2O4)] 1.3751659 0.6356149 0.501688 @ 0.000034481 -0.000022070 -0.000005520 0.000020145 -0.000081672 0.000097301 -0.000004656 0.000054955 -0.000007735 0.000013212 0.000048304 -0.000028791 0.000100725 0.000040070 -0.000124327 -0.000131906 -0.000027024 0.000050331 0.000024117 -0.000060452 -0.000105970 -0.000027933 0.000046714 0.000029545 0.000071747 -0.000004636 0.000001790 0.000010398 -0.000026091 -0.000018247 -0.000037437 0.000088855 -0.000028571 -0.000007059 -0.000099697 -0.000093988 -0.000059771 -0.000035540 0.000034370 -0.000002856 0.000012409 0.000025945 0.000028221 -0.000000214 -0.000014928 0.000006621 0.000101851 -0.000098491 -0.000125897 -0.000050225 0.000307845 0.000034080 -0.000033230 -0.000017748 0.000013501 0.000027470 0.000016197 -0.000000276 0.000009456 0.000008429 -0.000006068 0.000001870 0.000001759 0.000021147 -0.000013411 -0.000003759 0.000018281 0.000017793 0.000003000 -0.000015937 0.000022011 0.000005738 0.000032277 -0.000016234 0.000020490 0.000005489 -0.000026296 -0.000030011 -0.000001836 0.000009805 -0.000044794 -0.000016635 0.000028104 0.000012511 0.000007839 -0.000054520 0.000010192 -0.000004015 0.000041647 -0.000002564 339.0224699999999 AuxInfo=1/0/N:10,12,15,13,8,9,16,11,17,14,1,7,6,3,2,5,4/CRV:3.3,7.3,9.3,10.3,16.1,17.1/rA:30IOOO1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s8s9;s2s8;s9s11;s3s8;s4s6s7;s6;s1s15;s5s7s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000100052 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13IN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.0224699999999 0 1 AuxInfo=1/0/N:10,12,15,13,8,9,16,11,17,14,1,7,6,3,2,5,4/CRV:3.3,7.3,9.3,10.3,16.1,17.1/rA:30IOOO1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s8s9;s2s8;s9s11;s3s8;s4s6s7;s6;s1s15;s5s7s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8592.inp" -scrdir="/scratch/" chk=000100052-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 000100052 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 30 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000084 0.086187 0.021978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.068006e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.7979345491 197 455 197 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.0224699999999 AuxInfo=1/0/N:10,12,15,13,8,9,16,11,17,14,1,7,6,3,2,5,4/CRV:3.3,7.3,9.3,10.3,16.1,17.1/rA:30IOOO1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s8s9;s2s8;s9s11;s3s8;s4s6s7;s6;s1s15;s5s7s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.066647 0.000000 8.099690 3.524970 0.000000 6.265353 5.179724 7.737439 0.000000 3.359383 8.565081 9.796592 4.673286 0.000000 4.398706 4.440780 6.096106 2.362543 4.142079 0.000000 4.392026 6.632401 8.444237 2.340541 2.335341 2.365839 0.000000 6.258306 2.416845 2.493219 5.305855 7.454110 3.613450 5.966404 0.000000 5.548234 2.965347 4.951122 2.837081 5.635071 1.493098 3.744572 2.495195 0.000000 5.809490 2.912690 3.895714 4.071218 6.441116 2.564738 4.792833 1.557061 1.568877 0.000000 6.828836 1.476022 3.123314 5.076476 7.711012 3.731607 6.036776 1.548136 2.439318 2.432803 0.000000 5.919013 2.478558 4.533780 3.873543 6.396889 2.540381 4.688432 2.420222 1.560899 2.495576 1.542903 0.000000 7.479808 2.851121 1.473559 6.532844 8.818975 5.021486 7.335146 1.536181 3.846282 2.598909 2.589168 3.833854 0.000000 5.005565 5.303388 7.386720 1.259891 3.668562 1.421478 1.404099 4.894857 2.503224 3.692019 4.856642 3.562464 6.236722 0.000000 3.069579 5.235442 6.151396 3.613693 3.658058 1.389545 2.708198 3.832882 2.502108 3.078028 4.210188 3.152379 5.241104 2.449348 0.000000 2.121811 6.593934 7.419742 4.143649 2.449790 2.434581 2.406124 5.173435 3.789523 4.383087 5.561010 4.424698 6.542043 2.883896 1.376037 0.000000 3.103562 7.310672 8.602221 3.693609 1.258986 2.886346 1.429954 6.226133 4.379322 5.210789 6.468771 5.172870 7.606593 2.560329 2.470761 1.470762 0.000000 5.525469 3.363373 2.674429 5.744496 7.165908 3.713213 5.986627 1.112306 2.960824 2.194495 2.150899 2.720972 2.165306 5.109143 3.524343 4.764196 5.992905 0.000000 6.418211 2.979653 5.562808 2.267525 6.000322 2.066846 3.849241 3.242793 1.100303 2.206452 2.977321 2.194377 4.380163 2.457502 3.351725 4.500163 4.787385 3.917466 0.000000 5.138316 4.000273 4.365048 4.345157 5.952821 2.609393 4.591350 2.229754 2.233206 1.104364 3.377942 3.295766 3.105560 3.740346 2.744898 3.886699 4.789232 2.439610 2.941289 0.000000 6.774754 2.855140 4.116675 4.215690 7.122815 3.280124 5.313136 2.191032 2.192199 1.103574 2.934958 3.205231 2.678670 4.124564 4.013746 5.257648 5.912983 3.074461 2.309576 1.778800 0.000000 7.201875 2.133738 2.958570 6.022201 8.372695 4.587589 6.848050 2.222637 3.436941 3.427873 1.106606 2.230193 2.972818 5.746962 4.871543 6.162468 7.163243 2.454496 4.019178 4.265734 3.975002 0.000000 5.147813 3.425975 4.779838 4.359177 5.993660 2.629488 4.629295 2.790863 2.209918 3.030178 2.179457 1.107664 4.271677 3.765955 2.756150 3.910347 4.826923 2.629719 3.061091 3.554486 3.951251 2.484890 0.000000 6.608450 2.708372 5.339990 3.770989 6.697762 3.062514 4.865053 3.412090 2.225376 3.416841 2.222951 1.103659 4.706611 3.717909 3.862610 5.003404 5.523421 3.788333 2.401418 4.269558 3.936423 2.719386 1.785307 0.000000 7.387911 3.807479 2.139162 6.823512 8.809049 5.262928 7.458239 2.186614 4.273949 2.790311 3.535815 4.574127 1.111047 6.457900 5.365525 6.571418 7.645089 2.590872 4.821645 2.928593 2.776807 3.999787 4.943539 5.521984 0.000000 8.322324 2.406422 2.050951 6.524456 9.346860 5.374123 7.655332 2.168409 4.036834 2.925953 2.751214 4.060369 1.100735 6.440494 5.842283 7.181298 8.110389 3.070313 4.303520 3.635740 2.627168 3.221446 4.727302 4.751106 1.803993 0.000000 8.622468 0.988971 4.215412 5.425441 8.978668 4.932430 6.997658 3.291975 3.523477 3.785621 2.031025 2.768360 3.756668 5.664739 5.787376 7.107558 7.743555 4.127482 3.405084 4.880691 3.752930 2.366614 3.694894 2.612934 4.758193 3.274692 0.000000 3.166132 4.918134 5.289689 4.464026 4.587943 2.104828 3.799228 3.164718 2.632420 2.795751 3.719970 2.975283 4.526905 3.404320 1.092655 2.154998 3.474042 2.621499 3.670947 2.445813 3.857967 4.249052 2.434645 3.884552 4.655185 5.268678 5.536018 0.000000 7.629307 4.264557 0.990774 8.051686 9.625189 6.191129 8.488124 2.754591 5.228028 4.154039 3.567137 4.810397 2.025166 7.552571 6.021598 7.199782 8.479884 2.528194 5.984015 4.416770 4.557339 3.324018 4.840916 5.706439 2.370088 2.879385 4.962373 5.058796 0.000000 5.188722 7.347487 9.366293 2.526886 2.516445 3.284551 1.025634 6.876301 4.553592 5.644398 6.875905 5.505068 8.217747 2.060994 3.733787 3.334827 2.089320 6.963961 4.464413 5.478103 6.048089 7.707908 5.518342 5.543526 8.340037 8.461846 7.650542 4.824513 9.453575 0.000000 C10H13IN2O4 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 0 339.0224699999999 AuxInfo=1/0/N:10,12,15,13,8,9,16,11,17,14,1,7,6,3,2,5,4/CRV:3.3,7.3,9.3,10.3,16.1,17.1/rA:30IOOO1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s8s9;s2s8;s9s11;s3s8;s4s6s7;s6;s1s15;s5s7s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4606666 0.1581266 0.1233979 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= 8128 NPrTT= 41136 LenC2= 7394 LenP2D= 24684. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 1.40D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -809.317830492259 -808.439578050159 0.878252442100 -809.160470607647 -0.720892557488 -809.656401512319 -0.495930904672 -809.675791869018 -0.019390356699 -809.711196483953 -0.035404614935 -809.714319011028 -0.003122527075 -809.714857764382 -0.000538753354 -809.714976651949 -0.000118887567 -809.715005790318 -0.000029138369 -809.715008301016 -0.000002510698 -809.715008739860 -0.000000438844 -809.715008756947 -0.000000017087 -809.715008760717 -0.000000003770 -809.715008761103 -0.000000000386 -809.715008761140 -0.000000000037 -809.715008761149 -0.000000000008 -809.715008761 17 7.981229776569e+02 -4.283400050431e+03 1.477764129464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212078. IVT= 137725 IEndB= 137725 NGot= 402653184 MDV= 212322204 LenX= 212322204 LenY= 212282954 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652683 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194083481. 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 4.46D+02 1.51D+01. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 2.74D+02 3.83D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 9.27D-01 2.07D-01. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 7.86D-04 2.98D-03. 66 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 1.82D-07 3.88D-05. 13 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 2.15D-11 5.71D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 2.31D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.206 -18.001 169.140 -1.854 -3.586 91.226 388.478 -60.422 301.874 -2.218 -14.166 143.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1883.400S 2017-07-26T10:09:07.000+02:00 -18.77523 -18.76663 -18.76623 -18.76090 -14.08901 -14.06888 -10.06284 -10.03673 -9.99462 -9.97485 -9.97047 -9.96880 -9.94930 -9.92716 -9.92416 -9.92137 -1.00426 -0.97216 -0.94517 -0.93130 -0.92023 -0.86966 -0.78630 -0.75799 -0.69773 -0.67147 -0.66519 -0.64166 -0.62088 -0.59644 -0.55750 -0.53476 -0.53349 -0.50220 -0.49174 -0.47024 -0.46054 -0.44626 -0.43712 -0.42955 -0.41853 -0.39253 -0.38696 -0.38353 -0.37485 -0.37164 -0.36437 -0.35987 -0.35484 -0.34200 -0.32882 -0.32411 -0.30894 -0.29186 -0.28005 -0.26673 -0.25855 -0.25689 -0.24855 -0.23753 -0.22952 -0.22735 -0.21580 -0.09745 -0.08306 -0.05250 0.01159 0.02516 0.03024 0.03142 0.04049 0.04483 0.05372 0.06542 0.07316 0.08210 0.08783 0.09425 0.10384 0.10788 0.11360 0.12049 0.12366 0.14044 0.14707 0.15325 0.16685 0.17078 0.17721 0.18152 0.18882 0.19661 0.20131 0.21687 0.22920 0.23801 0.24932 0.25602 0.26499 0.27481 0.28279 0.28799 0.30462 0.31115 0.31667 0.32253 0.33582 0.33856 0.34919 0.35881 0.36650 0.37394 0.37734 0.38561 0.39336 0.41112 0.41851 0.43175 0.43883 0.44456 0.45042 0.45979 0.46795 0.48889 0.49872 0.50275 0.51541 0.52664 0.55694 0.58648 0.59150 0.61710 0.63695 0.65558 0.66044 0.67535 0.68564 0.71669 0.74262 0.75485 0.77002 0.77171 0.78355 0.78775 0.80224 0.82333 0.83091 0.84509 0.85402 0.86476 0.87964 0.89919 0.91585 0.93709 0.96247 0.97068 1.00186 1.00928 1.02216 1.04539 1.06347 1.08437 1.10054 1.10817 1.12936 1.13195 1.14885 1.18852 1.19561 1.22571 1.25750 1.30273 1.36893 1.39582 1.46709 1.54719 1.65181 1.65916 1.70261 1.71576 13.07804 22.29005 22.37568 22.43075 22.50230 22.55263 22.57169 22.61401 22.64748 22.66697 22.68284 31.43830 31.46340 41.47623 41.49596 41.52279 41.54834 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 I O O O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.165810 -0.466568 -0.428647 -0.252042 -0.220117 -0.184221 -0.417675 -0.078928 0.000334 -0.555558 -0.098285 -0.545511 -0.418037 0.222685 0.003395 -0.489228 0.237927 0.221359 0.292459 0.235469 0.261652 0.246217 0.227603 0.254768 0.197336 0.265653 0.349806 0.275822 0.328906 0.367616 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 17 I O O O O N N C C C C C C C C C C 0.165810 -0.116762 -0.099741 -0.252042 -0.220117 -0.184221 -0.050059 0.142431 0.292793 -0.058437 0.147932 -0.063140 0.044951 0.222685 0.279217 -0.489228 0.237927 0.00000 -1.06398272e+00 -1.06786156e+00 5.24155361e-01 2.09206112e+02 -1.80006079e+01 1.69139643e+02 -1.85382619e+00 -3.58554967e+00 9.12259344e+01 -7.0723 -2.5779 -0.0007 -0.0007 -0.0006 8.0781 26.3366 34.9902 57.7035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5565 34.7530 57.6680 80.5203 92.9349 112.1314 138.9122 165.7775 184.1878 197.4577 224.0937 244.0333 249.2111 251.9326 265.1756 319.9449 347.7994 384.7291 404.8505 434.0255 467.4790 510.6436 540.5849 579.9241 599.0930 651.0211 672.6128 692.3856 712.2575 747.7350 777.1893 778.1636 834.3519 857.5446 895.0896 902.7586 917.0376 947.9307 970.8552 977.0766 987.5861 1027.8327 1063.4576 1082.3996 1097.9230 1112.5835 1128.0691 1146.7097 1174.1152 1195.9545 1218.3613 1245.8030 1253.9397 1264.2120 1296.4415 1304.0141 1309.4846 1324.0550 1335.9986 1348.7244 1351.5470 1365.8104 1372.5280 1380.8269 1417.6708 1461.7725 1466.0591 1473.3394 1593.0827 1636.2014 1655.1635 2950.2912 2962.1255 2996.8122 3015.8002 3023.8744 3067.9172 3074.6954 3094.5103 3104.6322 3170.7481 3521.2773 3556.4183 3586.4928 7.1350 5.7513 5.9891 8.0052 5.0596 4.4516 3.9687 6.7844 9.7482 4.8173 4.0830 2.5292 3.7918 1.8673 2.4258 1.2578 4.6874 11.0328 2.7439 3.9911 3.7429 3.4034 2.9109 7.6799 4.7368 3.5374 4.2163 2.0418 10.9063 8.6476 3.1823 2.5879 3.3597 2.5331 1.6777 1.5162 2.5697 2.1791 3.4217 2.1240 2.9896 1.7647 4.1531 2.3776 2.2365 2.3582 1.4887 1.6395 2.8174 1.4563 1.4290 1.8567 1.8325 1.2451 1.7366 1.2780 1.7872 1.3011 1.3061 1.5137 1.5184 1.6438 1.6335 1.2627 2.1307 1.0766 1.0895 1.0936 6.3332 11.5802 6.1345 1.0820 1.0704 1.0643 1.0628 1.0849 1.0973 1.1029 1.0897 1.0946 1.0933 1.0769 1.0663 1.0665 0.0027 0.0041 0.0117 0.0306 0.0257 0.0330 0.0451 0.1099 0.1948 0.1107 0.1208 0.0887 0.1388 0.0698 0.1005 0.0759 0.3341 0.9622 0.2650 0.4430 0.4819 0.5229 0.5012 1.5218 1.0017 0.8833 1.1239 0.5767 3.2599 2.8487 1.1325 0.9233 1.3780 1.0975 0.7920 0.7281 1.2732 1.1537 1.9002 1.1947 1.7180 1.0984 2.7673 1.6412 1.5884 1.7198 1.1161 1.2702 2.2883 1.2273 1.2498 1.6979 1.6976 1.1724 1.7197 1.2804 1.8056 1.3440 1.3735 1.6223 1.6342 1.8067 1.8131 1.4185 2.5231 1.3554 1.3796 1.3986 9.4700 18.2658 9.9017 5.5490 5.5334 5.6315 5.6952 5.8447 6.0853 6.1429 6.1483 6.2162 6.4763 7.8671 7.9465 8.0829 1.0961 0.8071 1.3020 1.6571 5.8632 0.7489 4.4508 0.7228 2.0729 11.2497 26.1157 22.2819 7.5970 116.7315 36.5559 134.4878 6.3183 22.4303 4.8903 14.1853 6.3552 4.9037 25.3564 17.8430 4.4869 5.9725 10.6335 7.7394 0.6933 4.2665 40.6418 90.6626 14.1139 32.6670 25.2263 10.0627 16.1682 8.0110 66.5277 28.4247 64.8616 5.7115 9.2080 23.5386 16.1318 13.4404 23.2466 21.9712 1.0237 21.3037 16.5195 37.1202 162.6319 13.8350 58.3499 15.2333 38.0286 5.7647 0.3415 17.2493 4.0527 12.9662 3.7600 15.1425 70.4556 8.3000 16.0040 6.2082 15.9545 375.8360 692.3695 27.7402 57.2880 14.3942 42.1658 35.7948 25.3078 6.2222 14.4485 8.0225 1.5455 67.4497 6.7843 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