Gaussian 09 GINC-KIMIK2072 CBGUSER 000144714 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s1;s2;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12415.inp" -scrdir="/scratch/" chk=000144714.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 000144714 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 11 19 12 20 5 7 9 21 6 8 10 22 6 23 24 25 26 8 11 12 10 27 28 13 14 14 15 16 17 29 18 30 18 31 32 33 34 35 36 37 38 1.3631 1.426 1.3628 1.426 1.5537 1.5256 1.5261 1.0927 1.5536 1.5255 1.526 1.0928 1.5633 1.0972 1.0971 1.0972 1.0973 1.4152 1.3867 1.3867 1.3483 1.0817 1.0817 1.4054 1.4053 1.4249 1.4033 1.4033 1.3952 1.0875 1.3952 1.0876 1.3915 1.0862 1.0862 1.0935 1.0943 1.0944 1.0944 1.0943 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 12 5 5 5 7 7 9 6 6 6 8 8 10 3 3 3 6 6 23 4 4 4 5 5 25 3 3 8 4 4 7 3 3 10 4 4 9 1 1 7 2 2 8 11 11 14 12 12 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 9 21 9 21 21 8 10 22 10 22 22 6 23 24 23 24 24 5 25 26 25 26 26 8 11 11 7 12 12 10 27 27 9 28 28 7 13 13 8 14 14 14 15 15 13 16 16 17 29 29 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.0005 117.0084 105.5335 106.1489 112.1767 107.5285 113.4661 111.5094 105.5382 106.1482 112.1753 107.5325 113.4644 111.5051 109.6493 110.6753 110.5595 109.3939 109.5474 106.9695 109.6471 110.5635 110.6813 109.5428 109.3942 106.9661 113.0116 126.2339 120.7545 113.0177 126.238 120.7443 114.3792 122.2537 123.367 114.3788 122.2653 123.3559 119.4472 121.3748 119.178 119.4448 121.3715 119.1837 120.0715 120.7954 119.1331 120.068 120.7989 119.1331 120.7589 121.4516 117.7882 120.7588 121.4566 117.7832 120.108 119.9233 119.9685 120.108 119.9279 119.9639 108.1806 110.5804 111.0765 108.5371 108.5596 109.8318 111.0725 110.5836 108.1851 109.8303 108.5594 108.5352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 19 19 11 11 11 20 20 12 12 12 7 7 7 9 9 9 21 21 21 5 5 9 9 21 21 5 5 7 7 21 21 8 8 8 10 10 10 22 22 22 6 6 10 10 22 22 6 6 8 8 22 22 3 3 3 23 23 23 24 24 24 3 3 11 11 3 3 8 8 4 4 7 7 3 3 27 27 1 1 7 7 2 2 8 8 11 11 15 15 11 11 14 14 12 12 13 13 13 13 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 19 19 19 12 12 20 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 13 33 34 35 8 14 36 37 38 6 23 24 6 23 24 6 23 24 8 11 8 11 8 11 10 27 10 27 10 27 5 25 26 5 25 26 5 25 26 7 12 7 12 7 12 9 28 9 28 9 28 4 25 26 4 25 26 4 25 26 4 12 4 12 1 13 1 13 2 14 2 14 4 28 4 28 14 15 14 15 13 16 13 16 12 16 12 16 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -89.9221 89.991 -176.8505 64.4153 -57.7985 89.9231 -90.0046 57.7882 -64.4231 176.8403 57.9938 -62.7773 178.8819 -55.9553 -176.7263 64.9328 -177.9769 61.2521 -57.0887 -60.1727 119.9037 52.8146 -127.1091 176.6139 -3.3097 58.9683 -121.0413 -53.6031 126.3873 -178.5859 1.4045 -57.9771 -178.8604 62.7967 55.9783 -64.9051 176.7521 177.9933 57.11 -61.2329 60.1892 -119.8951 -52.8012 127.1145 -176.5969 3.3188 -58.9641 121.0366 53.6141 -126.3851 178.5948 -1.4045 -0.0152 121.4835 -121.5653 121.5287 -116.9726 -0.0214 -121.5135 -0.0147 116.9364 -0.0122 -179.9331 179.9161 -0.0048 -0.1275 179.9575 179.9542 0.0393 0.1265 -179.9442 -179.9638 -0.0345 -0.0086 179.9906 -179.9989 0.0003 -179.9476 0.0568 -0.0344 179.9701 179.9668 -0.0374 0.0389 -179.9653 -0.0047 179.9995 179.991 -0.0049 -179.9957 0.4326 0.0087 -179.563 179.9957 -0.4301 -0.0085 179.5658 0.0008 -179.8831 179.5879 -0.296 0.0182 179.8918 -179.5713 0.3023 -0.0143 -179.8879 179.8695 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11303 LenP2D= 37145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.35D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.01034 0.01176 0.01306 0.01348 0.01416 0.01540 0.01595 0.01883 0.01938 0.01973 0.01975 0.01996 0.02093 0.02099 0.02104 0.02149 0.02157 0.02166 0.02169 0.02180 0.02182 0.02184 0.02309 0.03491 0.04442 0.04744 0.04852 0.05214 0.05322 0.05456 0.07622 0.07689 0.07718 0.08580 0.08987 0.09136 0.10110 0.10146 0.10635 0.10635 0.10926 0.12392 0.13380 0.15240 0.15992 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16039 0.16243 0.16897 0.18401 0.19426 0.21999 0.22610 0.24481 0.24483 0.24547 0.24953 0.24975 0.24996 0.25000 0.25033 0.25591 0.27133 0.27176 0.28138 0.28441 0.29604 0.33677 0.33990 0.33997 0.34002 0.34105 0.34308 0.34315 0.34320 0.34416 0.34479 0.34497 0.34544 0.35078 0.35097 0.35254 0.35278 0.35660 0.35789 0.35885 0.37424 0.39635 0.41510 0.41570 0.42223 0.42408 0.44102 0.45708 0.45844 0.46581 0.46822 0.47929 0.50231 0.52365 0.53748 RFO step: Lambda=-1.64986833D-06. 1 2 3 0.00139287 0.00000177 0.00000000 0.00000149 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.69055 2.78698 2.69054 2.78698 2.98935 2.88257 2.89032 2.08025 2.98935 2.88258 2.89032 2.08025 2.95614 2.08988 2.08687 2.08687 2.08988 2.71428 2.63111 2.63111 2.57166 2.06799 2.06799 2.72694 2.72695 2.73919 2.70692 2.70692 2.64058 2.06840 2.64058 2.06840 2.70346 2.07051 2.07051 2.08092 2.09495 2.09358 2.09359 2.09495 2.08092 1.98557 1.98557 1.85590 1.85492 1.94805 1.87735 1.95080 1.97011 1.85591 1.85491 1.94805 1.87735 1.95081 1.97011 1.90855 1.90605 1.89786 1.93536 1.93524 1.88010 1.90854 1.89785 1.90605 1.93524 1.93537 1.88010 1.96664 2.21376 2.10278 1.96664 2.21375 2.10279 1.99240 2.11467 2.17609 1.99240 2.11466 2.17610 2.10285 2.07624 2.10262 2.10286 2.07623 2.10261 2.07699 2.12875 2.07731 2.07699 2.12874 2.07731 2.10667 2.06340 2.11272 2.10667 2.06339 2.11273 2.09912 2.09607 2.08784 2.09912 2.09607 2.08784 1.84756 1.93706 1.93959 1.91646 1.91913 1.90356 1.93959 1.93706 1.84756 1.90356 1.91913 1.91646 -1.60622 1.59364 -3.10740 1.09725 -1.02429 1.60613 -1.59372 1.02428 -1.09727 3.10739 1.01360 -1.10701 3.12898 -0.98315 -3.10377 1.13223 -3.13795 1.02462 -1.02257 -1.05099 2.08771 0.93041 -2.21408 3.10231 -0.04218 1.03639 -2.09848 -0.94567 2.20265 -3.10586 0.04246 -1.01361 -3.12898 1.10701 0.98315 -1.13223 3.10377 3.13793 1.02256 -1.02463 1.05096 -2.08770 -0.93043 2.21409 -3.10233 0.04219 -1.03645 2.09847 0.94561 -2.20265 3.10581 -0.04246 0.00001 2.09256 -2.10280 2.10281 -2.08782 0.00000 -2.09256 0.00000 2.08782 0.00002 3.13889 -3.13888 -0.00001 0.01902 3.10146 -3.12567 -0.04324 -0.01904 -3.10148 3.12570 0.04325 0.00004 -3.13461 3.13464 -0.00001 3.12594 0.00230 0.04261 -3.08102 -3.12595 -0.00231 -0.04261 3.08103 -0.00001 -3.12418 3.12417 0.00000 3.13766 0.02601 0.01402 -3.09762 -3.13765 -0.02600 -0.01401 3.09763 -0.01420 -3.13685 3.09659 -0.02606 0.01419 3.13684 -3.09660 0.02605 0.00000 -3.12274 3.12275 0.00000 0.00001 0.00016 0.00001 0.00016 -0.00006 -0.00005 0.00000 -0.00004 -0.00006 -0.00005 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00004 0.00019 0.00019 0.00000 -0.00002 -0.00002 -0.00033 -0.00033 0.00006 -0.00012 -0.00012 0.00014 -0.00003 0.00014 -0.00003 -0.00022 -0.00001 -0.00001 0.00003 -0.00009 -0.00008 -0.00008 -0.00009 0.00003 -0.00009 -0.00009 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 -0.00013 0.00010 0.00003 -0.00013 0.00010 0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00016 -0.00014 -0.00002 0.00016 -0.00014 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00007 -0.00006 -0.00005 -0.00002 -0.00004 0.00009 -0.00005 -0.00006 0.00007 0.00009 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 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0.00013 0.00012 0.00032 0.00015 0.00025 -0.00003 0.00006 0.00016 -0.00012 -0.00004 0.00007 -0.00021 -0.00007 -0.00007 -0.00016 -0.00016 0.00014 0.00014 0.00007 -0.00029 0.00025 -0.00012 0.00004 -0.00032 -0.00004 0.00023 -0.00018 0.00011 0.00038 -0.00003 -0.00030 -0.00002 -0.00044 -0.00008 -0.00007 0.00001 0.00001 -0.00048 0.00085 -0.00058 0.00075 0.00053 -0.00076 0.00053 -0.00076 -0.00013 0.00024 -0.00034 0.00004 0.00055 0.00028 -0.00074 -0.00101 -0.00052 -0.00025 0.00074 0.00101 0.00001 -0.00025 0.00027 0.00000 -0.00048 -0.00010 -0.00074 -0.00037 0.00046 0.00010 0.00073 0.00037 0.00076 0.00043 0.00039 0.00006 -0.00073 -0.00042 -0.00038 -0.00007 -0.00001 -0.00032 0.00030 0.00000 0.00022 0.00069 0.00022 0.00070 -0.00021 -0.00022 -0.00004 -0.00016 -0.00021 -0.00024 -0.00004 -0.00016 0.00001 0.00006 0.00003 0.00003 0.00006 -0.00001 0.00044 0.00044 -0.00005 -0.00007 -0.00007 -0.00104 -0.00104 0.00006 -0.00038 -0.00038 0.00033 -0.00012 0.00033 -0.00012 -0.00061 -0.00005 -0.00005 0.00009 -0.00039 -0.00034 -0.00034 -0.00039 0.00009 -0.00081 -0.00082 -0.00016 -0.00006 0.00003 -0.00001 0.00062 -0.00044 -0.00017 -0.00004 0.00004 -0.00002 0.00061 -0.00044 0.00006 0.00044 0.00052 -0.00035 -0.00020 -0.00045 0.00007 0.00053 0.00043 -0.00020 -0.00036 -0.00045 0.00008 0.00020 -0.00028 0.00008 0.00021 -0.00028 0.00006 0.00045 -0.00050 0.00006 0.00045 -0.00051 -0.00072 0.00050 0.00028 -0.00072 0.00050 0.00028 0.00002 -0.00010 0.00008 0.00002 -0.00010 0.00008 -0.00015 0.00123 -0.00107 -0.00015 0.00123 -0.00107 0.00008 -0.00018 0.00010 0.00008 -0.00017 0.00010 0.00040 -0.00050 -0.00045 -0.00012 -0.00029 0.00093 -0.00045 -0.00050 0.00040 0.00093 -0.00029 -0.00012 0.00105 -0.00009 -0.00214 -0.00197 -0.00249 -0.00101 0.00011 0.00251 0.00198 0.00216 -0.00002 0.00009 0.00009 0.00009 0.00020 0.00020 0.00065 0.00077 0.00076 0.00005 -0.00002 -0.00009 -0.00017 -0.00025 -0.00033 -0.00001 -0.00016 0.00020 0.00006 -0.00029 -0.00043 0.00004 -0.00008 -0.00009 -0.00007 -0.00020 -0.00020 -0.00062 -0.00075 -0.00075 0.00002 0.00002 0.00015 0.00015 0.00032 0.00032 0.00015 0.00017 -0.00007 -0.00004 0.00040 0.00043 -0.00003 0.00055 -0.00038 0.00034 0.00092 -0.00002 -0.00059 -0.00001 -0.00094 -0.00006 -0.00006 0.00001 0.00001 -0.00058 0.00059 -0.00066 0.00051 0.00062 -0.00052 0.00062 -0.00052 -0.00010 -0.00013 0.00006 0.00003 0.00061 0.00035 -0.00050 -0.00076 -0.00059 -0.00033 0.00050 0.00076 0.00000 -0.00025 0.00025 0.00000 -0.00042 -0.00052 -0.00068 -0.00078 0.00041 0.00052 0.00067 0.00078 0.00069 0.00044 0.00083 0.00059 -0.00068 -0.00043 -0.00083 -0.00059 -0.00001 -0.00025 0.00023 0.00000 2.69076 2.78768 2.69076 2.78767 2.98913 2.88235 2.89028 2.08008 2.98914 2.88235 2.89028 2.08008 2.95614 2.08994 2.08690 2.08690 2.08994 2.71427 2.63155 2.63155 2.57160 2.06791 2.06791 2.72591 2.72591 2.73925 2.70653 2.70653 2.64091 2.06828 2.64091 2.06828 2.70285 2.07046 2.07046 2.08100 2.09456 2.09325 2.09325 2.09456 2.08100 1.98476 1.98476 1.85574 1.85486 1.94808 1.87734 1.95142 1.96967 1.85574 1.85487 1.94809 1.87733 1.95142 1.96966 1.90861 1.90649 1.89838 1.93501 1.93504 1.87965 1.90861 1.89838 1.90649 1.93504 1.93501 1.87965 1.96672 2.21396 2.10250 1.96672 2.21396 2.10250 1.99246 2.11511 2.17559 1.99246 2.11511 2.17559 2.10213 2.07673 2.10289 2.10214 2.07673 2.10289 2.07701 2.12865 2.07739 2.07701 2.12865 2.07739 2.10652 2.06462 2.11165 2.10652 2.06462 2.11165 2.09919 2.09590 2.08794 2.09919 2.09590 2.08794 1.84795 1.93656 1.93914 1.91634 1.91885 1.90449 1.93914 1.93656 1.84795 1.90449 1.91884 1.91634 -1.60517 1.59355 -3.10954 1.09528 -1.02679 1.60512 -1.59361 1.02679 -1.09528 3.10954 1.01358 -1.10692 3.12907 -0.98307 -3.10356 1.13243 -3.13730 1.02539 -1.02180 -1.05093 2.08769 0.93032 -2.21425 3.10206 -0.04251 1.03638 -2.09864 -0.94547 2.20270 -3.10614 0.04203 -1.01357 -3.12906 1.10692 0.98307 -1.13242 3.10356 3.13731 1.02181 -1.02538 1.05097 -2.08768 -0.93029 2.21424 -3.10202 0.04251 -1.03630 2.09864 0.94554 -2.20270 3.10621 -0.04203 -0.00002 2.09311 -2.10318 2.10315 -2.08690 -0.00001 -2.09314 -0.00001 2.08688 -0.00003 3.13883 -3.13887 0.00000 0.01844 3.10204 -3.12633 -0.04273 -0.01842 -3.10201 3.12632 0.04273 -0.00006 -3.13474 3.13470 0.00002 3.12655 0.00266 0.04211 -3.08178 -3.12654 -0.00264 -0.04211 3.08178 0.00000 -3.12442 3.12442 0.00000 3.13723 0.02549 0.01334 -3.09840 -3.13723 -0.02548 -0.01334 3.09841 -0.01351 -3.13641 3.09743 -0.02547 0.01351 3.13641 -3.09743 0.02547 -0.00001 -3.12299 3.12298 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000059 0.009159 0.001393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.039740e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 11 19 12 20 5 7 9 21 6 8 10 22 6 23 24 25 26 8 11 12 10 27 28 13 14 14 15 16 17 29 18 30 18 31 32 33 34 35 36 37 38 1.4238 1.4748 1.4238 1.4748 1.5819 1.5254 1.5295 1.1008 1.5819 1.5254 1.5295 1.1008 1.5643 1.1059 1.1043 1.1043 1.1059 1.4363 1.3923 1.3923 1.3609 1.0943 1.0943 1.443 1.443 1.4495 1.4324 1.4324 1.3973 1.0945 1.3973 1.0945 1.4306 1.0957 1.0957 1.1012 1.1086 1.1079 1.1079 1.1086 1.1012 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 12 5 5 5 7 7 9 6 6 6 8 8 10 3 3 3 6 6 23 4 4 4 5 5 25 3 3 8 4 4 7 3 3 10 4 4 9 1 1 7 2 2 8 11 11 14 12 12 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 9 21 9 21 21 8 10 22 10 22 22 6 23 24 23 24 24 5 25 26 25 26 26 8 11 11 7 12 12 10 27 27 9 28 28 7 13 13 8 14 14 14 15 15 13 16 16 17 29 29 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.7648 113.7649 106.3353 106.279 111.615 107.5642 111.7727 112.8789 106.3356 106.2783 111.615 107.5645 111.773 112.8787 109.3516 109.2084 108.7393 110.888 110.881 107.7217 109.3515 108.7388 109.2087 110.8809 110.8883 107.722 112.6803 126.8389 120.4806 112.6802 126.8388 120.4808 114.1564 121.1615 124.6808 114.1563 121.1611 124.6814 120.4843 118.9596 120.471 120.4849 118.9593 120.4708 119.0029 121.9682 119.021 119.003 121.968 119.0212 120.7035 118.2238 121.05 120.7034 118.2236 121.0502 120.2706 120.0963 119.6243 120.2706 120.0962 119.6244 105.8572 110.9855 111.1304 109.805 109.9583 109.0659 111.1303 110.9856 105.8573 109.0659 109.9582 109.8049 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 19 19 11 11 11 20 20 12 12 12 7 7 7 9 9 9 21 21 21 5 5 9 9 21 21 5 5 7 7 21 21 8 8 8 10 10 10 22 22 22 6 6 10 10 22 22 6 6 8 8 22 22 3 3 3 23 23 23 24 24 24 3 3 11 11 3 3 8 8 4 4 7 7 3 3 27 27 1 1 7 7 2 2 8 8 11 11 15 15 11 11 14 14 12 12 13 13 13 13 29 29 14 14 30 30 15 15 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 19 19 19 12 12 20 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 13 33 34 35 8 14 36 37 38 6 23 24 6 23 24 6 23 24 8 11 8 11 8 11 10 27 10 27 10 27 5 25 26 5 25 26 5 25 26 7 12 7 12 7 12 9 28 9 28 9 28 4 25 26 4 25 26 4 25 26 4 12 4 12 1 13 1 13 2 14 2 14 4 28 4 28 14 15 14 15 13 16 13 16 12 16 12 16 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 -92.0297 91.3091 -178.041 62.8678 -58.6876 92.0247 -91.3133 58.6868 -62.8687 178.0402 58.0751 -63.4271 179.2776 -56.3304 -177.8326 64.8721 -179.7912 58.7066 -58.5887 -60.2172 119.6167 53.3086 -126.8574 177.7492 -2.4169 59.3809 -120.234 -54.1828 126.2023 -177.9525 2.4326 -58.0755 -179.2774 63.4271 56.3301 -64.8718 177.8328 179.7903 58.5884 -58.7071 60.2154 -119.6167 -53.3099 126.858 -177.7506 2.4173 -59.3843 120.2335 54.1794 -126.2027 177.9496 -2.4325 0.0006 119.8949 -120.4816 120.4824 -119.6233 0.0002 -119.8946 -0.0003 119.6232 0.0014 179.8454 -179.8444 -0.0004 1.0898 177.7003 -179.088 -2.4775 -1.0907 -177.702 179.0892 2.4778 0.0024 -179.5999 179.6017 -0.0007 179.1032 0.132 2.4415 -176.5297 -179.1037 -0.1326 -2.4412 176.5299 -0.0003 -179.0021 179.0016 -0.0002 179.7744 1.4903 0.8034 -177.4807 -179.7739 -1.4898 -0.8029 177.4811 -0.8134 -179.7282 177.4218 -1.493 0.8129 179.7279 -177.4222 1.4927 0.0002 -178.9198 178.9202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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0.01559 0.20809 1.17423 0.81369 0.75435 0.41398 0.93821 0.92524 0.79911 -0.04694 -0.32281 0.21573 1.17423 0.81369 0.75435 0.41395 0.93821 0.92524 0.79914 -0.04692 -0.32263 0.21572 1.17432 0.81397 0.75036 0.54663 0.92353 0.95524 0.76005 0.03740 0.21994 0.24930 1.17432 0.81397 0.75035 0.54667 0.92353 0.95519 0.76006 0.03736 0.21988 0.24931 1.17436 0.81409 0.75321 0.52186 0.94248 0.92862 0.75977 0.12379 -0.00768 0.24701 1.17436 0.81409 0.75321 0.52184 0.94250 0.92863 0.75978 0.12379 -0.00766 0.24701 1.17430 0.81429 0.74803 0.67018 0.97359 0.92421 0.76322 0.19490 0.18286 0.09151 1.17430 0.81429 0.74804 0.67017 0.97362 0.92419 0.76323 0.19489 0.18283 0.09156 0.52012 0.21255 0.52012 0.21256 0.51991 0.25681 0.51951 0.23979 0.51949 0.23983 0.51989 0.25687 0.51999 0.23869 0.51997 0.23873 0.51900 0.20972 0.51896 0.20985 0.52132 0.24631 0.52135 0.24626 0.51755 0.24652 0.52028 0.26249 0.51872 0.25684 0.51873 0.25679 0.52029 0.26245 0.51757 0.24646 -0.9754 -0.0020 -3.4179 3.5543 -108.0413 -106.3087 -117.7206 -0.0005 -1.6167 0.0016 2.6489 4.3815 -7.0304 -0.0005 -1.6167 0.0016 38.6089 -0.0330 17.5836 8.5006 0.0037 12.8230 -11.8559 -0.0036 -29.1058 0.0035 -3598.4911 -2090.1327 -537.6703 -0.0181 -18.6236 -0.0178 0.0189 -31.1376 0.0057 -953.6347 -738.6630 -459.2622 0.0167 -25.3884 0.0037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s1;s2;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.696125 0.000000 3.029279 4.904972 0.000000 4.904970 3.029291 2.612684 0.000000 4.122529 5.089792 1.581894 2.566994 0.000000 5.089774 4.122548 2.566996 1.581894 1.564321 0.000000 2.444792 3.762790 1.525391 2.465670 2.487280 2.904040 0.000000 3.762786 2.444797 2.465667 1.525397 2.904050 2.487289 1.436337 0.000000 4.169021 5.013219 1.529490 2.427930 2.489611 2.885658 2.464606 2.833532 0.000000 5.013236 4.169038 2.427930 1.529491 2.885638 2.489601 2.833553 2.464615 1.360862 0.000000 1.423776 4.272527 2.610010 3.775619 3.617548 4.188453 1.392324 2.455699 3.644106 4.142046 0.000000 4.272529 1.423774 3.775616 2.610013 4.188464 3.617555 2.455701 1.392323 4.142019 3.644117 2.848843 0.000000 2.469636 3.788892 3.912161 4.369459 4.769426 5.001490 2.461429 2.853177 4.764464 4.967186 1.443037 2.492350 0.000000 3.788895 2.469631 4.369454 3.912166 5.001496 4.769426 2.853178 2.461428 4.967160 4.764485 2.492347 1.443039 1.449516 0.000000 2.890985 4.952885 5.121563 5.800759 6.028631 6.386393 3.779079 4.284823 6.019379 6.332235 2.514565 3.796305 1.432438 2.483459 0.000000 4.952891 2.890974 5.800754 5.121567 6.386399 6.028630 4.284824 3.779078 6.332208 6.019401 3.796303 2.514565 2.483461 1.432438 2.839358 0.000000 4.288254 5.151501 6.354471 6.642070 7.182183 7.336323 4.920154 5.124718 7.156443 7.291222 3.788323 4.292666 2.459356 2.849933 1.397334 2.452459 0.000000 5.151510 4.288244 6.642065 6.354475 7.336328 7.182181 5.124720 4.920152 7.291194 7.156467 4.292665 3.788324 2.849934 2.459355 2.452459 1.397335 1.430610 0.000000 1.474807 6.449933 3.656686 5.608512 4.283163 5.401213 3.286141 4.554181 5.052685 5.911779 2.427871 5.060956 3.297713 4.572522 3.520090 5.660748 4.831718 5.766080 0.000000 6.449926 1.474805 5.608463 3.656609 5.401165 4.283091 4.554147 3.286103 5.911704 5.052617 5.060945 2.427869 4.572542 3.297745 5.660784 3.520152 5.766135 4.831786 6.921642 0.000000 2.627934 5.858259 1.100819 3.712894 2.235425 3.539148 2.187309 3.420062 2.204615 3.377811 2.770400 4.624437 4.202369 4.963449 5.196917 6.377507 6.531529 7.038879 3.139962 6.570376 0.000000 5.858260 2.627954 3.712894 1.100819 3.539146 2.235425 3.420067 2.187317 3.377809 2.204614 4.624444 2.770408 4.963459 4.202380 6.377517 5.196926 7.038889 6.531540 6.570419 3.139876 4.812591 0.000000 3.920123 5.363791 2.208300 3.320254 1.105917 2.214451 2.739572 3.299236 3.456693 3.892388 3.542224 4.387555 4.635439 4.989787 5.771719 6.324054 6.920857 7.159920 3.719580 5.488272 2.560489 4.228459 0.000000 4.847959 6.074335 2.200990 3.314840 1.104322 2.213164 3.448821 3.907943 2.745974 3.277247 4.551159 5.235674 5.790418 6.077628 7.011624 7.472601 8.212610 8.414934 4.934478 6.373759 2.551711 4.222344 1.784960 0.000000 6.074318 4.847972 3.314843 2.200982 2.213163 1.104321 3.907934 3.448825 3.277273 2.745950 5.235664 4.551161 6.077621 5.790415 7.472595 7.011621 8.414928 8.212606 6.373816 4.934390 4.222349 2.551700 2.952814 2.351542 0.000000 5.363763 3.920151 3.320253 2.208303 2.214454 1.105916 3.299220 2.739585 3.892401 3.456688 4.387534 3.542236 4.989775 4.635438 6.324040 5.771718 7.159908 6.920853 5.488297 3.719522 4.228456 2.560496 2.352939 2.952818 1.784963 0.000000 4.577696 5.983362 2.295450 3.475389 3.325974 3.890902 3.336774 3.857125 1.094331 2.178134 4.319270 5.106927 5.488590 5.822572 6.627669 7.164212 7.804076 8.039406 5.512469 6.958860 2.525273 4.349675 4.263813 3.307669 4.131507 4.930765 0.000000 5.983388 4.577711 3.475391 2.295446 3.890879 3.325958 3.857151 3.336782 2.178139 1.094331 5.106961 4.319281 5.822606 5.488617 7.164250 6.627697 8.039444 7.804108 6.958939 5.512392 4.349680 2.525264 4.930747 4.131475 3.307635 4.263802 2.606229 0.000000 2.520675 5.914894 5.245027 6.375211 6.233456 6.835142 4.110497 4.910813 6.225648 6.752742 2.726634 4.664180 2.175516 3.466847 1.094550 3.933243 2.174471 3.452455 3.026410 6.629631 5.087162 7.076042 5.920598 7.126071 7.912087 6.846949 6.708986 7.623088 0.000000 5.914897 2.520658 6.375202 5.245025 6.835145 6.233452 4.910810 4.110491 6.752711 6.225662 4.664175 2.726628 3.466846 2.175513 3.933243 1.094549 3.452457 2.174473 6.629599 3.026478 7.076029 5.087166 6.846961 7.912089 7.126064 5.920597 7.623045 6.709006 5.026616 0.000000 4.936054 6.219605 7.279027 7.717000 8.139152 8.377239 5.896960 6.195546 8.112179 8.320387 4.676722 5.388245 3.452987 3.945494 2.165292 3.438909 1.095666 2.190151 5.362154 6.793615 7.350987 8.132349 7.823768 9.145887 9.463533 8.193050 8.699247 9.068027 2.511455 4.352399 0.000000 6.219615 4.936042 7.716995 7.279031 8.377246 8.139151 6.195548 5.896958 8.320358 8.112202 5.388244 4.676722 3.945496 3.452987 3.438910 2.165292 2.190153 1.095666 6.793557 5.362233 8.132339 7.350997 8.193063 9.463541 9.145883 7.823766 9.067986 8.699278 4.352398 2.511458 2.513811 0.000000 2.067639 7.489715 4.359093 6.539928 5.059868 6.311392 4.197259 5.539325 5.672833 6.675449 3.331494 6.084104 4.183592 5.539807 4.171437 6.575107 5.458186 6.542692 1.101173 8.011393 3.616879 7.540856 4.526935 5.552294 7.226418 6.472943 5.955295 7.692589 3.431715 7.583299 5.825693 7.537120 0.000000 2.138952 6.402711 3.194852 5.187664 3.479112 4.701704 3.142900 4.365940 4.691316 5.541612 2.742268 5.072953 3.804960 4.872942 4.325863 6.071838 5.616420 6.378961 1.108600 6.744182 2.711714 6.174447 2.785671 4.050345 5.607170 4.775349 5.211937 6.620258 4.009422 6.943651 6.247471 7.423178 1.807986 0.000000 2.140202 6.350377 4.409062 5.986323 4.883220 5.801971 3.736655 4.793386 5.820684 6.513122 2.712682 5.023644 3.111555 4.333408 3.079721 5.225272 4.228530 5.182515 1.107877 6.683207 4.080810 6.845076 4.198511 5.649383 6.831752 5.691534 6.393610 7.565325 2.652724 6.211452 4.690333 6.146138 1.809090 1.805208 0.000000 6.350353 2.140200 5.986240 4.408959 5.801867 4.883088 4.793325 3.736595 6.513028 5.820604 5.023615 2.712673 4.333430 3.111600 5.225323 3.079831 5.182604 4.228650 6.683159 1.107877 6.845000 4.080707 5.691441 6.831639 5.649236 4.198369 7.565232 6.393532 6.211493 2.652857 6.146233 4.690476 7.769497 6.586556 6.275613 0.000000 6.402718 2.138953 5.187600 3.194722 4.701645 3.479007 4.365902 3.142853 5.541501 4.691183 5.072955 2.742276 4.872987 3.805015 6.071905 4.325948 6.379050 5.616520 6.744226 1.108600 6.174397 2.711552 4.775337 5.607094 4.050208 2.785605 6.620142 5.211778 6.943716 4.009502 7.423273 6.247582 7.838142 6.393757 6.586677 1.805209 0.000000 7.489709 2.067639 6.539901 4.359053 6.311372 5.059834 5.539307 4.197241 6.675402 5.672796 6.084096 3.331492 5.539816 4.183607 6.575124 4.171466 6.542719 5.458221 8.011392 1.101173 7.540831 3.616833 6.472941 7.226392 5.552247 4.526916 7.692534 5.955247 7.583316 3.431748 7.537149 5.825735 9.097528 7.838106 7.769533 1.809090 1.807985 0.000000 0.4973853 0.3293004 0.2243979 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= 230 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11259 LenP2D= 36884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.26D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.698658549275 -845.793135638248 -0.094477088973 -845.963406234570 -0.170270596323 -845.968675553417 -0.005269318846 -845.979350181404 -0.010674627988 -845.980113265552 -0.000763084148 -845.980133727588 -0.000020462036 -845.980146883612 -0.000013156024 -845.979689662058 0.000457221554 -845.979690273942 -0.000000611884 -845.979690283489 -0.000000009547 -845.979690588532 -0.000000305044 -845.979690602148 -0.000000013616 -845.979690603440 -0.000000001291 -845.979690603634 -0.000000000195 -845.979690603629 0.000000000005 -845.979690603673 -0.000000000044 -845.979690604 17 8.429633857125e+02 -5.114070348354e+03 1.853331813660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83759801e-01 -7.82405327e-04 -1.34469136e+00 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004357865 0.031203561 0.025301321 0.004348320 -0.031476647 0.025232067 0.001042834 -0.001549958 0.006697313 0.001013325 0.001477791 0.006697722 -0.005163885 -0.005502032 -0.007427574 -0.005200965 0.005499927 -0.007476335 -0.008499200 0.007991760 0.003299203 -0.008347121 -0.007956040 0.003312658 0.002550214 0.005440107 -0.002670906 0.002504078 -0.005417853 -0.002625559 -0.024328303 -0.021566892 -0.005315169 -0.024419102 0.021746882 -0.005295165 0.007989991 0.004250344 0.000888456 0.007996891 -0.004194129 0.000889025 0.023513389 0.008535745 -0.000306302 0.023525476 -0.008604164 -0.000320561 -0.000159132 0.023002884 -0.000367651 -0.000178611 -0.022973560 -0.000349731 0.000294624 0.008858768 -0.012303777 0.000291548 -0.008820363 -0.012249239 0.002812168 0.005158083 -0.000943065 0.002812791 -0.005151845 -0.000945637 0.003892547 0.003918369 -0.003446395 -0.004178766 0.003370993 0.001582091 -0.004141253 -0.003363796 0.001593879 0.003880423 -0.003908478 -0.003416055 -0.003439816 0.006845929 0.005006265 -0.003421163 -0.006844018 0.004977255 -0.005191734 0.004741777 0.001303529 -0.005202541 -0.004672414 0.001298871 0.005294108 0.003751137 0.000112554 0.005319589 -0.003776656 0.000115930 0.000104641 0.005053323 0.003279928 -0.007075139 -0.002336351 -0.007456641 0.006183217 -0.002671428 -0.007251851 0.006207578 0.002680897 -0.007267077 -0.007096846 0.002347246 -0.007452274 0.000107962 -0.005088899 0.003298898 0.031476647 0.009438947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.996794377993 -845.996858332983 -0.000063954990 -845.996851602302 0.000006730681 -845.996864540291 -0.000012937990 -845.996442706123 0.000421834169 -845.996443378230 -0.000000672107 -845.996443189328 0.000000188903 -845.996443510607 -0.000000321279 -845.996443516468 -0.000000005862 -845.996443516681 -0.000000000213 -845.996443516825 -0.000000000144 -845.996443516824 0.000000000001 -845.996443517 12 8.416944738235e+02 -5.065805512131e+03 1.830041516648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772586 -18.772584 -9.949591 -9.949571 -9.942949 -9.942948 -9.912819 -9.912600 -9.911601 -9.911575 -9.908097 -9.907856 -9.901181 -9.900921 -9.900284 -9.900221 -9.898973 -9.898954 -9.896466 -9.895961 -0.947252 -0.946255 -0.803795 -0.777888 -0.729455 -0.700285 -0.679880 -0.668887 -0.666842 -0.649329 -0.635491 -0.597895 -0.577099 -0.551934 -0.529833 -0.529517 -0.515942 -0.478107 -0.472273 -0.458919 -0.440531 -0.431838 -0.420210 -0.408147 -0.403512 -0.397115 -0.396385 -0.392634 -0.382590 -0.375722 -0.373701 -0.369426 -0.352262 -0.346367 -0.341320 -0.339026 -0.331215 -0.315764 -0.307525 -0.304416 -0.291041 -0.290554 -0.276462 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.270212 -0.270211 -0.437100 -0.437105 -0.446613 -0.446611 0.383275 0.383282 -0.208264 -0.208266 -0.310321 -0.310326 0.358361 0.358353 -0.429787 -0.429785 -0.249266 -0.249264 -0.523750 -0.523750 0.265024 0.265022 0.219067 0.233885 0.233884 0.219069 0.237206 0.237207 0.275220 0.275221 0.227032 0.227032 0.234142 0.215535 0.226570 0.226569 0.215536 0.234142 0.00000 -4.19602224e-01 -5.86206421e-05 -1.36373425e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0665 -0.0001 -3.4663 3.6266 -107.3590 -107.4169 -117.6449 0.0004 -1.3467 -0.0004 3.4479 3.3900 -6.8379 0.0004 -1.3467 -0.0004 39.9884 -0.0008 16.7545 8.0838 0.0017 15.4407 -12.1137 0.0052 -31.1153 -0.0017 -3686.8973 -2161.0581 -563.9792 0.0013 -12.1461 0.0015 0.0372 -40.6444 0.0391 -980.1597 -765.1384 -467.0999 0.0085 -26.6809 0.0009 0 -845.9964435 8.713E-9 1.342E-4 2.5634479,2.5203958,-5.0838438,0.0002973,-1.0012466,-0.0002667 C01 [X(C18H18O2)] -0.4196022 -0.0000586 -1.3637342 @ -0.000047123 -0.000065496 0.000156801 -0.000047609 0.000064782 0.000157789 0.000090466 -0.000007615 -0.000076546 0.000089837 0.000009245 -0.000076083 0.000071555 0.000077579 0.000150850 0.000071654 -0.000077497 0.000151568 -0.000264615 -0.000050169 -0.000030255 -0.000268993 0.000048488 -0.000033503 -0.000001739 0.000076336 -0.000012207 0.000004953 -0.000077177 -0.000009821 0.000583299 -0.000115111 0.000046460 0.000585617 0.000117298 0.000045287 -0.000160854 0.000161292 -0.000012767 -0.000161815 -0.000162586 -0.000012630 -0.000432549 0.000079553 -0.000010509 -0.000432870 -0.000078636 -0.000010023 0.000155434 -0.000272209 0.000010170 0.000155360 0.000271622 0.000009455 -0.000040216 -0.000052848 -0.000300842 -0.000039844 0.000052590 -0.000301538 -0.000057111 -0.000040690 0.000030506 -0.000056927 0.000040591 0.000030538 -0.000030206 -0.000018633 -0.000047958 -0.000015740 -0.000011816 -0.000058524 -0.000015951 0.000011700 -0.000059346 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22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s1;s2;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13004.inp" -scrdir="/scratch/" chk=000144714-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144714 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000590 0.000134 0.015022 0.003189 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.672374e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.0730246215 236 552 236 71 71 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s1;s2;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.696125 0.000000 3.029278 4.904972 0.000000 4.904970 3.029291 2.612684 0.000000 4.122529 5.089792 1.581894 2.566994 0.000000 5.089774 4.122548 2.566996 1.581894 1.564321 0.000000 2.444792 3.762790 1.525391 2.465671 2.487280 2.904040 0.000000 3.762786 2.444797 2.465667 1.525397 2.904050 2.487289 1.436337 0.000000 4.169021 5.013219 1.529490 2.427931 2.489611 2.885658 2.464606 2.833532 0.000000 5.013236 4.169038 2.427930 1.529491 2.885638 2.489601 2.833553 2.464615 1.360863 0.000000 1.423776 4.272527 2.610010 3.775619 3.617548 4.188453 1.392323 2.455699 3.644106 4.142046 0.000000 4.272530 1.423774 3.775616 2.610014 4.188464 3.617555 2.455701 1.392323 4.142020 3.644118 2.848843 0.000000 2.469636 3.788893 3.912161 4.369460 4.769426 5.001490 2.461429 2.853178 4.764464 4.967186 1.443037 2.492351 0.000000 3.788895 2.469631 4.369454 3.912166 5.001496 4.769425 2.853178 2.461428 4.967161 4.764485 2.492347 1.443039 1.449517 0.000000 2.890985 4.952886 5.121563 5.800759 6.028631 6.386393 3.779079 4.284823 6.019379 6.332235 2.514565 3.796305 1.432438 2.483460 0.000000 4.952891 2.890975 5.800753 5.121567 6.386399 6.028630 4.284823 3.779078 6.332208 6.019401 3.796303 2.514565 2.483461 1.432438 2.839358 0.000000 4.288254 5.151501 6.354471 6.642070 7.182183 7.336323 4.920154 5.124718 7.156443 7.291222 3.788323 4.292666 2.459355 2.849933 1.397335 2.452459 0.000000 5.151510 4.288244 6.642065 6.354476 7.336328 7.182181 5.124720 4.920153 7.291195 7.156468 4.292665 3.788324 2.849934 2.459355 2.452460 1.397334 1.430610 0.000000 1.474808 6.449933 3.656686 5.608513 4.283163 5.401213 3.286141 4.554181 5.052685 5.911779 2.427872 5.060957 3.297713 4.572522 3.520090 5.660748 4.831718 5.766081 0.000000 6.449926 1.474806 5.608463 3.656610 5.401165 4.283091 4.554147 3.286104 5.911705 5.052617 5.060945 2.427868 4.572542 3.297744 5.660784 3.520152 5.766135 4.831786 6.921642 0.000000 2.627934 5.858259 1.100819 3.712894 2.235424 3.539148 2.187309 3.420062 2.204615 3.377811 2.770400 4.624438 4.202369 4.963450 5.196917 6.377507 6.531530 7.038879 3.139962 6.570376 0.000000 5.858261 2.627954 3.712894 1.100819 3.539146 2.235425 3.420068 2.187318 3.377810 2.204614 4.624444 2.770408 4.963460 4.202379 6.377517 5.196927 7.038889 6.531540 6.570420 3.139876 4.812591 0.000000 3.920123 5.363791 2.208300 3.320254 1.105916 2.214451 2.739572 3.299235 3.456693 3.892387 3.542223 4.387555 4.635439 4.989786 5.771718 6.324053 6.920857 7.159919 3.719580 5.488271 2.560488 4.228459 0.000000 4.847959 6.074335 2.200990 3.314840 1.104322 2.213164 3.448821 3.907943 2.745973 3.277247 4.551160 5.235674 5.790418 6.077627 7.011625 7.472601 8.212610 8.414934 4.934478 6.373759 2.551711 4.222344 1.784960 0.000000 6.074318 4.847971 3.314843 2.200982 2.213163 1.104322 3.907935 3.448824 3.277273 2.745950 5.235664 4.551161 6.077621 5.790414 7.472595 7.011621 8.414928 8.212605 6.373816 4.934390 4.222349 2.551700 2.952814 2.351542 0.000000 5.363764 3.920150 3.320253 2.208304 2.214455 1.105916 3.299220 2.739585 3.892402 3.456688 4.387534 3.542236 4.989776 4.635438 6.324040 5.771718 7.159908 6.920852 5.488297 3.719522 4.228456 2.560497 2.352939 2.952818 1.784963 0.000000 4.577696 5.983362 2.295450 3.475389 3.325974 3.890902 3.336775 3.857125 1.094331 2.178134 4.319270 5.106928 5.488590 5.822572 6.627669 7.164212 7.804076 8.039406 5.512470 6.958860 2.525273 4.349675 4.263813 3.307669 4.131507 4.930765 0.000000 5.983388 4.577711 3.475391 2.295446 3.890879 3.325959 3.857151 3.336783 2.178139 1.094331 5.106961 4.319282 5.822606 5.488617 7.164250 6.627697 8.039444 7.804109 6.958939 5.512392 4.349680 2.525265 4.930747 4.131475 3.307635 4.263803 2.606229 0.000000 2.520675 5.914895 5.245027 6.375212 6.233456 6.835143 4.110497 4.910814 6.225648 6.752743 2.726634 4.664180 2.175516 3.466847 1.094550 3.933243 2.174471 3.452456 3.026411 6.629632 5.087162 7.076043 5.920598 7.126072 7.912087 6.846949 6.708987 7.623088 0.000000 5.914897 2.520658 6.375201 5.245025 6.835145 6.233452 4.910810 4.110491 6.752711 6.225662 4.664175 2.726627 3.466847 2.175513 3.933243 1.094550 3.452457 2.174473 6.629599 3.026478 7.076029 5.087166 6.846960 7.912089 7.126063 5.920597 7.623045 6.709006 5.026616 0.000000 4.936054 6.219606 7.279027 7.717000 8.139152 8.377239 5.896960 6.195546 8.112180 8.320387 4.676722 5.388245 3.452987 3.945494 2.165292 3.438909 1.095666 2.190152 5.362154 6.793615 7.350988 8.132350 7.823768 9.145887 9.463533 8.193050 8.699247 9.068027 2.511455 4.352399 0.000000 6.219615 4.936042 7.716995 7.279031 8.377246 8.139151 6.195548 5.896958 8.320358 8.112203 5.388244 4.676721 3.945496 3.452987 3.438910 2.165292 2.190153 1.095666 6.793558 5.362232 8.132340 7.350997 8.193063 9.463541 9.145882 7.823766 9.067986 8.699279 4.352398 2.511458 2.513811 0.000000 2.067640 7.489715 4.359094 6.539929 5.059868 6.311392 4.197259 5.539326 5.672833 6.675450 3.331495 6.084105 4.183592 5.539808 4.171437 6.575107 5.458187 6.542693 1.101173 8.011393 3.616879 7.540857 4.526935 5.552295 7.226418 6.472944 5.955295 7.692589 3.431715 7.583300 5.825693 7.537121 0.000000 2.138953 6.402712 3.194852 5.187665 3.479112 4.701704 3.142900 4.365940 4.691316 5.541612 2.742269 5.072953 3.804960 4.872942 4.325863 6.071838 5.616421 6.378961 1.108600 6.744182 2.711714 6.174448 2.785672 4.050345 5.607170 4.775349 5.211937 6.620259 4.009422 6.943652 6.247472 7.423179 1.807986 0.000000 2.140202 6.350377 4.409062 5.986323 4.883220 5.801970 3.736654 4.793386 5.820684 6.513122 2.712682 5.023644 3.111555 4.333408 3.079721 5.225272 4.228530 5.182516 1.107877 6.683206 4.080810 6.845076 4.198511 5.649382 6.831751 5.691534 6.393610 7.565324 2.652724 6.211452 4.690333 6.146139 1.809090 1.805208 0.000000 6.350352 2.140199 5.986239 4.408958 5.801866 4.883087 4.793324 3.736594 6.513028 5.820604 5.023614 2.712672 4.333430 3.111599 5.225323 3.079832 5.182604 4.228650 6.683159 1.107877 6.844999 4.080706 5.691440 6.831639 5.649235 4.198368 7.565231 6.393531 6.211493 2.652857 6.146233 4.690476 7.769497 6.586556 6.275612 0.000000 6.402718 2.138954 5.187600 3.194722 4.701645 3.479007 4.365902 3.142853 5.541502 4.691184 5.072956 2.742276 4.872988 3.805015 6.071906 4.325949 6.379050 5.616520 6.744227 1.108600 6.174397 2.711552 4.775337 5.607094 4.050208 2.785605 6.620143 5.211778 6.943716 4.009502 7.423274 6.247582 7.838143 6.393757 6.586677 1.805208 0.000000 7.489709 2.067639 6.539901 4.359053 6.311372 5.059834 5.539307 4.197241 6.675402 5.672795 6.084096 3.331492 5.539817 4.183606 6.575125 4.171467 6.542720 5.458221 8.011393 1.101173 7.540831 3.616832 6.472941 7.226391 5.552247 4.526915 7.692534 5.955248 7.583316 3.431748 7.537150 5.825735 9.097528 7.838106 7.769533 1.809090 1.807985 0.000000 C18H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,17,18,15,16,9,5,10,6,3,4,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4s9;s1s7;s2s8;s11;s12s13;s13;s14;s15;s16s17;s1;s2;s3;s4;s5;s5;s6;s6;s9;s10;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4973853 0.3293004 0.2243979 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= 12246 NPrTT= 62602 LenC2= 11259 LenP2D= 36884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.26D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.738820996195 -845.818536013324 -0.079715017129 -845.973846450940 -0.155310437617 -845.982449140312 -0.008602689372 -845.995908820207 -0.013459679894 -845.996825253129 -0.000916432922 -845.996850274693 -0.000025021564 -845.996863935176 -0.000013660483 -845.996443252206 0.000420682970 -845.996443596790 -0.000000344583 -845.996443792161 -0.000000195371 -845.996444122048 -0.000000329888 -845.996444140375 -0.000000018326 -845.996444141399 -0.000000001025 -845.996444141578 -0.000000000179 -845.996444141596 -0.000000000018 -845.996444141600 -0.000000000004 -845.996444142 17 8.416944611112e+02 -5.065805374314e+03 1.830041444440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729637. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 6.07D+02 1.50D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.80D+02 2.42D+00. 114 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.81D-01 7.91D-02. 114 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.53D-04 1.24D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.29D-08 2.09D-05. 6 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.19D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.27D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 543 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.628 0.000 213.724 0.971 0.000 119.654 497.194 -0.001 442.647 5.582 0.001 197.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3772.100S 2017-07-22T01:36:48.000+02:00 -18.77259 -18.77258 -9.94959 -9.94957 -9.94295 -9.94295 -9.91282 -9.91260 -9.91160 -9.91157 -9.90810 -9.90786 -9.90118 -9.90092 -9.90028 -9.90022 -9.89897 -9.89895 -9.89647 -9.89596 -0.94725 -0.94626 -0.80380 -0.77789 -0.72946 -0.70028 -0.67988 -0.66889 -0.66684 -0.64933 -0.63549 -0.59790 -0.57710 -0.55193 -0.52983 -0.52952 -0.51594 -0.47811 -0.47227 -0.45892 -0.44053 -0.43184 -0.42021 -0.40815 -0.40351 -0.39712 -0.39639 -0.39263 -0.38259 -0.37572 -0.37370 -0.36943 -0.35226 -0.34637 -0.34132 -0.33903 -0.33121 -0.31576 -0.30753 -0.30442 -0.29104 -0.29055 -0.27646 -0.26660 -0.25812 -0.23656 -0.22132 -0.21820 -0.21727 -0.20429 -0.17978 -0.06184 -0.04001 -0.01537 -0.00020 0.04179 0.04802 0.06143 0.08138 0.08500 0.09742 0.10612 0.11866 0.11874 0.12243 0.12398 0.13297 0.13482 0.13815 0.14503 0.14816 0.15157 0.15532 0.15640 0.16027 0.16983 0.17301 0.18892 0.19233 0.20143 0.20806 0.21542 0.21960 0.22155 0.22304 0.22718 0.23765 0.24501 0.25059 0.25815 0.26802 0.27432 0.27913 0.28119 0.28641 0.28887 0.29586 0.29843 0.29939 0.30194 0.31287 0.32192 0.32435 0.33099 0.34053 0.34392 0.35211 0.35501 0.35909 0.37130 0.38238 0.38461 0.39021 0.39862 0.39959 0.41158 0.41588 0.42063 0.42748 0.43170 0.43510 0.44475 0.45373 0.45428 0.45913 0.47389 0.48922 0.49237 0.50150 0.51904 0.53203 0.53239 0.54438 0.55560 0.55693 0.56984 0.57707 0.59819 0.60505 0.61304 0.62487 0.63276 0.64478 0.67010 0.67651 0.68623 0.70559 0.71549 0.73691 0.76132 0.80015 0.86310 0.86885 0.87418 0.88920 0.89934 0.90600 0.93510 0.93937 0.95343 0.95869 0.97804 0.97932 0.98828 0.99810 1.00611 1.03117 1.03366 1.04970 1.05004 1.06713 1.09479 1.10538 1.10766 1.11813 1.14431 1.14859 1.16493 1.17287 1.17312 1.17951 1.20383 1.21516 1.23562 1.24349 1.25487 1.27623 1.30669 1.31060 1.34378 1.35185 1.38699 1.49774 1.65128 1.72685 1.77127 22.28171 22.46317 22.49641 22.52555 22.52925 22.56243 22.58288 22.61905 22.62125 22.64811 22.66053 22.69679 22.70416 22.73347 22.75358 22.79144 22.79255 22.87665 41.56034 41.57701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.270212 -0.270211 -0.437107 -0.437113 -0.446602 -0.446600 0.383234 0.383240 -0.208254 -0.208256 -0.310302 -0.310308 0.358378 0.358370 -0.429791 -0.429788 -0.249265 -0.249263 -0.523753 -0.523753 0.265024 0.265022 0.219065 0.233884 0.233882 0.219067 0.237203 0.237204 0.275222 0.275223 0.227032 0.227032 0.234143 0.215538 0.226569 0.226568 0.215538 0.234143 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 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.270212 -0.270211 -0.172083 -0.172091 0.006347 0.006349 0.383234 0.383240 0.028949 0.028948 -0.310302 -0.310308 0.358378 0.358370 -0.154569 -0.154566 -0.022233 -0.022231 0.152497 0.152496 0.00000 -4.32016328e-01 -4.68401685e-06 1.35983930e+00 2.66628008e+02 4.92481198e-07 2.13723845e+02 9.71349543e-01 1.09298775e-04 1.19654306e+02 -13.1840 -8.9074 -7.4347 -0.0003 -0.0001 0.0005 48.2814 51.8836 61.7437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.2746 51.8550 61.7430 82.3991 94.9142 128.1924 149.6964 150.0672 181.4194 186.8732 217.3734 233.7157 252.5238 266.3251 274.5754 322.7808 389.9293 409.5011 425.5662 470.7626 474.7883 492.1404 501.6350 551.4271 578.3991 619.0580 637.1734 645.1916 674.4978 690.7809 719.1634 742.1470 756.2857 784.0898 813.4075 822.2445 839.8197 856.8821 890.0666 902.1635 909.4488 926.1509 934.7453 940.5841 948.2223 968.3740 973.1708 995.2837 1021.3976 1025.2874 1027.1792 1054.2035 1075.6365 1105.7102 1110.1370 1110.6771 1113.5508 1135.3890 1149.0653 1150.2347 1158.7468 1166.7858 1170.2526 1217.3887 1225.4914 1258.3587 1271.5153 1273.9259 1290.3882 1295.6437 1320.9767 1325.7950 1339.6857 1379.5291 1417.2242 1426.5457 1432.7865 1436.1133 1445.5833 1455.6436 1456.1170 1461.2987 1471.2551 1472.0869 1477.0507 1506.1299 1584.6760 1607.7791 1619.8144 1629.5007 2949.6458 2950.3375 2989.3860 3005.7388 3035.1777 3035.3908 3047.4292 3071.5083 3076.1249 3079.5735 3109.7385 3109.9143 3126.2597 3139.6918 3141.8880 3155.7799 3165.9329 3171.8250 2.7665 3.0645 3.8974 3.7402 3.2925 3.5158 1.0718 1.0408 4.2708 2.8608 2.5892 3.5897 4.8816 4.1695 4.2604 5.6861 4.5438 4.5523 3.0935 4.7734 5.0837 4.2917 4.2388 5.7501 4.1411 7.0056 6.5869 4.5435 4.0337 2.6511 2.1358 5.1741 4.8472 1.4952 1.4091 3.7356 2.7067 2.9955 3.2499 2.0138 7.7102 3.8202 1.5246 5.8117 2.6314 1.9926 1.3651 1.3099 3.4707 3.8775 2.4580 3.0546 5.2088 2.0811 1.2388 1.3044 1.0830 1.1241 1.3882 1.4067 1.1449 1.0899 1.6302 1.2784 1.2882 1.6892 2.0529 2.7472 1.2826 1.9761 1.4384 1.9296 2.0665 5.1992 2.7514 5.5813 1.4348 1.3852 2.0019 1.0568 1.0539 1.0838 1.0642 1.0551 1.0955 3.9938 8.2146 7.2648 6.0251 8.2859 1.0317 1.0318 1.0590 1.0620 1.1035 1.1035 1.1035 1.1050 1.0868 1.0883 1.1004 1.1004 1.0851 1.0863 1.0889 1.0946 1.1000 1.1060 0.0038 0.0049 0.0088 0.0150 0.0175 0.0340 0.0142 0.0138 0.0828 0.0589 0.0721 0.1155 0.1834 0.1742 0.1892 0.3490 0.4070 0.4498 0.3301 0.6233 0.6752 0.6124 0.6284 1.0302 0.8163 1.5818 1.5756 1.1143 1.0812 0.7453 0.6508 1.6790 1.6335 0.5416 0.5493 1.4880 1.1247 1.2959 1.5169 0.9657 3.7573 1.9306 0.7848 3.0294 1.3940 1.1009 0.7617 0.7645 2.1334 2.4016 1.5280 2.0001 3.5507 1.4991 0.8995 0.9480 0.7912 0.8538 1.0799 1.0966 0.9057 0.8742 1.3153 1.1163 1.1399 1.5760 1.9555 2.6268 1.2583 1.9545 1.4788 1.9984 2.1852 5.8298 3.2560 6.6920 1.7354 1.6832 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