Gaussian 09 GINC-KIMIK2133 CBGUSER 000036959 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.12831919999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,13,12,11,14,9,10,15,16,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/rA:43FFFFFFOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s12;s8s9;s1s2s3s10;s4s5s6s10;s13;s17;s18;s19;s20;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s19;s19;s8;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31044.inp" -scrdir="/scratch/" chk=000036959.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036959 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 19 19 19 19 19 19 16 16 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 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 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 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 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 R42 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 15 15 16 16 16 10 35 14 38 10 11 14 22 15 16 12 23 24 13 25 26 17 27 28 29 30 18 31 32 19 33 34 20 36 37 21 39 40 41 42 43 1.3539 1.35 1.3515 1.3497 1.3498 1.3544 1.4389 0.9719 1.4204 0.9723 1.5733 1.5478 1.5477 1.1001 1.5345 1.5301 1.5369 1.096 1.0923 1.5304 1.0945 1.0969 1.5304 1.0965 1.0967 1.0944 1.0916 1.5305 1.0969 1.0967 1.5303 1.0966 1.0966 1.5302 1.0972 1.0972 1.5209 1.0965 1.0966 1.0945 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 A80 10 14 10 10 10 11 11 14 7 7 7 9 9 15 9 9 9 12 12 23 11 11 11 13 13 25 12 12 12 17 17 27 8 8 8 9 9 29 1 1 1 2 2 3 4 4 4 5 5 6 13 13 13 18 18 31 17 17 17 19 19 33 18 18 18 20 20 36 19 19 19 21 21 39 20 20 20 41 41 42 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 35 38 11 14 22 14 22 22 9 15 16 15 16 16 12 23 24 23 24 24 13 25 26 25 26 26 17 27 28 27 28 28 9 29 30 29 30 30 2 3 10 3 10 10 5 6 10 6 10 10 18 31 32 31 32 32 19 33 34 33 34 34 20 36 37 36 37 37 21 39 40 39 40 40 41 42 43 42 43 43 108.3672 107.1346 114.7262 111.8512 105.7351 112.4787 105.795 105.3586 106.6575 105.9946 106.7626 111.9951 115.275 109.5608 115.8088 109.8177 109.9262 108.7067 104.7119 107.4758 113.4463 110.1831 108.8496 107.2722 109.841 107.0522 111.2073 109.6438 109.3829 109.8989 109.4441 107.1742 112.9178 107.5824 109.1532 110.1648 112.0737 104.5223 106.8596 107.1438 111.0819 107.8032 112.2579 111.4306 107.7347 107.1027 111.984 106.6808 112.063 110.9873 111.3293 109.5229 109.621 109.4476 109.6653 107.1611 111.2154 109.6124 109.7481 109.5737 109.4148 107.1883 113.3565 109.3071 109.2013 108.9618 109.0506 106.7512 113.5474 109.3198 109.3078 108.8686 108.7507 106.8274 110.8827 110.8655 110.3544 108.2925 108.1739 108.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 35 35 35 38 38 38 11 11 11 14 14 14 22 22 22 10 10 10 14 14 14 22 22 22 10 10 10 11 11 11 22 22 22 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 15 15 15 9 9 9 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 13 13 13 31 31 31 32 32 32 17 17 17 33 33 33 34 34 34 18 18 18 36 36 36 37 37 37 19 19 19 39 39 39 40 40 40 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 10 10 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 9 15 16 9 29 30 7 15 16 7 15 16 7 15 16 12 23 24 12 23 24 12 23 24 8 29 30 8 29 30 8 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 13 25 26 13 25 26 13 25 26 17 27 28 17 27 28 17 27 28 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 20 36 37 20 36 37 20 36 37 21 39 40 21 39 40 21 39 40 41 42 43 41 42 43 41 42 43 -70.6956 48.8056 165.5547 179.0419 57.2674 -55.595 64.1374 -51.3968 -177.5563 -65.5189 178.9469 52.7874 -179.6895 64.7763 -61.3832 176.0097 -60.4197 57.626 -54.6441 68.9265 -173.0278 59.8711 -176.5583 -58.5127 67.5798 -172.1128 -56.1887 -63.2372 57.0702 172.9944 -178.0175 -57.7101 58.2141 -55.9385 63.6412 -175.3248 59.9985 179.5782 -59.3877 -170.7886 -51.2089 69.8251 178.2487 57.0456 -62.1116 60.0011 -61.2021 179.6408 -67.3942 171.4027 52.2455 176.6254 56.3452 -60.7601 52.4761 -67.8042 175.0906 -62.1508 177.569 60.4637 175.6393 -62.6151 54.6394 -62.4442 59.3014 176.5559 53.5745 175.3201 -67.4254 -178.3981 -57.2215 60.0855 60.0049 -178.8185 -61.5115 -57.4342 63.7425 -178.9506 178.6862 -59.993 57.4741 57.4656 178.7864 -63.7465 -59.8232 61.4976 178.9646 179.0048 57.2477 -59.2007 57.6614 -64.0958 179.4559 -59.5881 178.6548 62.2064 178.916 -59.3074 57.2998 -59.134 62.6426 179.2498 57.0373 178.8139 -64.5789 -60.1884 60.1387 179.97 177.784 -61.8888 57.9424 61.738 -177.9349 -58.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 11335 LenP2D= 35255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.13D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00284 0.00300 0.00351 0.00362 0.00364 0.00366 0.00371 0.00397 0.00489 0.00650 0.00861 0.01252 0.02650 0.03452 0.03464 0.03471 0.03481 0.03488 0.03537 0.03612 0.03937 0.04759 0.04810 0.04813 0.04814 0.04815 0.04823 0.04865 0.04948 0.05233 0.05525 0.05539 0.05609 0.05991 0.06296 0.06733 0.07865 0.08126 0.08273 0.08365 0.08426 0.08440 0.08450 0.08469 0.08472 0.08608 0.08906 0.09740 0.11491 0.12149 0.12270 0.12274 0.12288 0.12293 0.12304 0.12337 0.13704 0.15156 0.16000 0.16000 0.16012 0.16840 0.18610 0.20737 0.21719 0.21882 0.21907 0.21908 0.21939 0.22047 0.23019 0.23991 0.24575 0.25099 0.25255 0.25388 0.25988 0.27278 0.27980 0.28488 0.29131 0.29378 0.29396 0.29401 0.29515 0.29650 0.30421 0.32078 0.32519 0.33525 0.33789 0.33995 0.34005 0.34033 0.34041 0.34050 0.34053 0.34059 0.34066 0.34066 0.34079 0.34099 0.34214 0.34267 0.34286 0.34295 0.34315 0.34700 0.35134 0.36616 0.38182 0.44260 0.47309 0.49747 0.51534 0.52563 0.53196 0.54145 0.54868 0.55081 0.56396 0.61048 RFO step: Lambda=-3.70168240D-08. 1 2 0.00031163 0.00000016 0.00000013 0.00000006 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 R42 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 A75 A76 A77 A78 A79 A80 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 D110 D111 D112 D113 D114 2.65761 2.65247 2.68208 2.67913 2.68429 2.63306 2.72022 1.92060 2.82348 1.86689 3.00031 2.94738 2.92502 2.09405 2.97764 2.97764 2.92353 2.08634 2.08484 2.92187 2.09399 2.10000 2.91932 2.09705 2.09695 2.08480 2.08277 2.92053 2.09826 2.09839 2.91987 2.09794 2.09797 2.92140 2.09842 2.09824 2.91756 2.09616 2.09618 2.09100 2.09114 2.08922 1.88916 1.93083 2.01272 1.91700 1.87347 1.92224 1.86930 1.86195 1.98391 1.85287 1.85736 1.96828 1.91329 1.88200 1.97602 1.92213 1.90668 1.90504 1.87703 1.87370 1.95049 1.93021 1.92007 1.89298 1.90097 1.86688 1.97710 1.90654 1.90650 1.90824 1.90699 1.85446 1.85904 1.91319 1.91231 1.90593 1.95789 1.91453 1.85630 1.86723 1.93873 1.85532 1.96371 1.97517 1.84440 1.87831 1.95070 1.84921 1.94214 1.99027 1.97469 1.90831 1.90940 1.90632 1.90641 1.85489 1.97932 1.90693 1.90614 1.90699 1.90674 1.85352 1.97699 1.90929 1.90863 1.90553 1.90542 1.85394 1.97253 1.90505 1.90451 1.91191 1.91202 1.85403 1.93718 1.93733 1.94661 1.87778 1.88114 1.88099 -0.08708 2.08667 -2.19474 -3.11466 1.10859 -0.99319 1.55937 -0.55085 -2.64787 -0.62468 -2.73490 1.45127 -2.64256 1.53040 -0.56661 3.12146 -1.02355 1.03028 -0.98039 1.15778 -3.07157 1.03791 -3.10710 -1.05327 1.20187 -3.01660 -0.89033 -1.03323 1.03148 -3.12544 -3.05615 -0.99144 1.13483 -0.92772 1.15118 -3.02848 1.25568 -2.94861 -0.84509 -2.91260 -0.83371 1.26982 -2.94171 1.28397 -0.80649 1.18903 -0.86848 -2.95894 -0.95982 -3.01732 1.17541 -2.94654 1.22586 -0.83260 1.18900 -0.92179 -2.98025 -0.83849 -2.94927 1.27546 -3.11141 -0.97980 1.04181 -0.97913 1.15248 -3.10909 1.04679 -3.10479 -1.08318 -3.12845 -0.99968 1.02506 1.02407 -3.13034 -1.10560 -0.99877 1.13001 -3.12844 -3.14109 -1.00930 1.01120 1.01221 -3.13919 -1.11868 -1.00974 1.12205 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0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00009 0.00009 0.00023 -0.00015 0.00000 0.00010 -0.00002 0.00032 0.00004 -0.00010 0.00000 -0.00004 0.00002 -0.00003 -0.00015 0.00007 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00018 -0.00032 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00002 0.00009 -0.00013 -0.00001 0.00002 0.00004 -0.00012 -0.00004 0.00006 0.00005 0.00006 -0.00001 -0.00002 0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00020 -0.00009 0.00005 0.00011 0.00010 0.00012 0.00001 -0.00017 0.00002 0.00000 0.00004 -0.00005 -0.00003 -0.00011 0.00008 0.00007 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00098 -0.00093 -0.00090 0.00148 0.00152 0.00158 0.00039 0.00029 0.00023 0.00041 0.00031 0.00025 0.00033 0.00023 0.00017 0.00042 0.00037 0.00037 0.00041 0.00036 0.00036 0.00045 0.00040 0.00040 0.00013 -0.00007 0.00016 0.00017 -0.00003 0.00019 0.00018 -0.00002 0.00021 -0.00019 -0.00016 -0.00010 -0.00015 -0.00012 -0.00006 -0.00011 -0.00008 -0.00002 0.00022 0.00031 0.00012 0.00031 0.00040 0.00021 0.00028 0.00037 0.00018 -0.00018 -0.00023 -0.00024 -0.00008 -0.00014 -0.00014 -0.00013 -0.00018 -0.00019 -0.00020 -0.00020 -0.00020 -0.00011 -0.00011 -0.00011 -0.00016 -0.00016 -0.00016 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00007 -0.00016 -0.00016 -0.00016 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 0.00007 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 2.65767 2.65238 2.68217 2.67936 2.68414 2.63306 2.72032 1.92058 2.82380 1.86693 3.00020 2.94739 2.92498 2.09408 2.97761 2.97750 2.92360 2.08634 2.08485 2.92186 2.09400 2.10001 2.91934 2.09707 2.09696 2.08479 2.08279 2.92054 2.09827 2.09841 2.91988 2.09796 2.09798 2.92140 2.09843 2.09825 2.91758 2.09618 2.09619 2.09101 2.09115 2.08923 1.88899 1.93051 2.01269 1.91701 1.87348 1.92224 1.86926 1.86201 1.98390 1.85297 1.85723 1.96827 1.91331 1.88204 1.97590 1.92209 1.90675 1.90509 1.87709 1.87369 1.95047 1.93028 1.92007 1.89299 1.90093 1.86685 1.97709 1.90656 1.90649 1.90824 1.90699 1.85445 1.85906 1.91298 1.91222 1.90598 1.95799 1.91462 1.85642 1.86724 1.93856 1.85534 1.96371 1.97522 1.84435 1.87827 1.95059 1.84929 1.94221 1.99031 1.97469 1.90830 1.90940 1.90631 1.90641 1.85488 1.97932 1.90693 1.90613 1.90699 1.90674 1.85352 1.97698 1.90929 1.90863 1.90554 1.90542 1.85394 1.97251 1.90506 1.90451 1.91192 1.91203 1.85403 1.93718 1.93733 1.94661 1.87778 1.88114 1.88099 -0.08806 2.08574 -2.19564 -3.11317 1.11011 -0.99161 1.55976 -0.55057 -2.64763 -0.62427 -2.73460 1.45152 -2.64223 1.53063 -0.56644 3.12188 -1.02318 1.03065 -0.97999 1.15814 -3.07121 1.03835 -3.10670 -1.05287 1.20201 -3.01666 -0.89017 -1.03307 1.03145 -3.12524 -3.05597 -0.99145 1.13504 -0.92791 1.15101 -3.02858 1.25553 -2.94874 -0.84515 -2.91271 -0.83379 1.26980 -2.94149 1.28428 -0.80637 1.18933 -0.86808 -2.95873 -0.95954 -3.01695 1.17559 -2.94672 1.22562 -0.83284 1.18892 -0.92193 -2.98039 -0.83861 -2.94946 1.27527 -3.11161 -0.98000 1.04161 -0.97924 1.15237 -3.10920 1.04663 -3.10495 -1.08334 -3.12850 -0.99974 1.02499 1.02401 -3.13041 -1.10568 -0.99882 1.12994 -3.12851 -3.14125 -1.00946 1.01104 1.01206 -3.13933 -1.11883 -1.00989 1.12191 -3.14078 -3.13663 1.01651 -1.00721 1.01479 -1.11525 -3.13897 -1.00608 -3.13612 1.12334 -3.14154 -1.00941 1.00977 -1.00940 1.12273 -3.14128 1.01043 -3.14062 -1.12144 -1.04127 1.04620 -3.13916 3.11364 -1.08208 1.01574 1.08639 -3.10933 -1.01151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001551 0.000312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.719545e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 15 15 16 16 16 10 35 14 38 10 11 14 22 15 16 12 23 24 13 25 26 17 27 28 29 30 18 31 32 19 33 34 20 36 37 21 39 40 41 42 43 1.4063 1.4036 1.4193 1.4177 1.4205 1.3934 1.4395 1.0163 1.4941 0.9879 1.5877 1.5597 1.5479 1.1081 1.5757 1.5757 1.5471 1.104 1.1033 1.5462 1.1081 1.1113 1.5448 1.1097 1.1097 1.1032 1.1022 1.5455 1.1104 1.1104 1.5451 1.1102 1.1102 1.5459 1.1104 1.1103 1.5439 1.1092 1.1093 1.1065 1.1066 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 14 10 10 10 11 11 14 7 7 7 9 9 15 9 9 9 12 12 23 11 11 11 13 13 25 12 12 12 17 17 27 8 8 8 9 9 29 1 1 1 2 2 3 4 4 4 5 5 6 13 13 13 18 18 31 17 17 17 19 19 33 18 18 18 20 20 36 19 19 19 21 21 39 20 20 20 41 41 42 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 35 38 11 14 22 14 22 22 9 15 16 15 16 16 12 23 24 23 24 24 13 25 26 25 26 26 17 27 28 27 28 28 9 29 30 29 30 30 2 3 10 3 10 10 5 6 10 6 10 10 18 31 32 31 32 32 19 33 34 33 34 34 20 36 37 36 37 37 21 39 40 39 40 40 41 42 43 42 43 43 108.2411 110.6284 115.3202 109.8359 107.3417 110.1361 107.1028 106.682 113.6699 106.1619 106.4189 112.774 109.6237 107.8307 113.2176 110.13 109.245 109.1508 107.5459 107.355 111.7547 110.5927 110.0118 108.4598 108.9173 106.9641 113.2794 109.2369 109.2343 109.3342 109.2624 106.2526 106.5149 109.6175 109.5672 109.2019 112.1786 109.6942 106.3583 106.9846 111.0811 106.3021 112.5123 113.169 105.6765 107.6191 111.7668 105.9519 111.2762 114.0343 113.1412 109.338 109.4006 109.224 109.229 106.2771 113.4067 109.2589 109.2136 109.2624 109.2479 106.1987 113.273 109.3944 109.3567 109.1786 109.1724 106.2228 113.0176 109.1516 109.1201 109.5446 109.5508 106.2283 110.992 111.001 111.5327 107.5887 107.7811 107.7729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 35 35 35 38 38 38 11 11 11 14 14 14 22 22 22 10 10 10 14 14 14 22 22 22 10 10 10 11 11 11 22 22 22 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 15 15 15 9 9 9 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 13 13 13 31 31 31 32 32 32 17 17 17 33 33 33 34 34 34 18 18 18 36 36 36 37 37 37 19 19 19 39 39 39 40 40 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 9 15 16 9 29 30 7 15 16 7 15 16 7 15 16 12 23 24 12 23 24 12 23 24 8 29 30 8 29 30 8 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 13 25 26 13 25 26 13 25 26 17 27 28 17 27 28 17 27 28 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 20 36 37 20 36 37 20 36 37 21 39 40 21 39 40 21 39 40 41 42 43 41 42 43 41 42 -4.9893 119.5574 -125.7495 -178.4567 63.5174 -56.9058 89.3453 -31.5616 -151.7115 -35.7914 -156.6984 83.1518 -151.4076 87.6854 -32.4645 178.8466 -58.645 59.0308 -56.1723 66.3361 -175.9881 59.4676 -178.024 -60.3481 68.8622 -172.8384 -51.0123 -59.1999 59.0995 -179.0745 -175.1045 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 302.12831919999985 AuxInfo=1/0/N:21,20,19,18,17,13,12,11,14,9,10,15,16,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/rA:43FFFFFFOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s12;s8s9;s1s2s3s10;s4s5s6s10;s13;s17;s18;s19;s20;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s19;s19;s8;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.171621 0.000000 2.176792 2.182854 0.000000 4.238645 3.374169 2.792573 0.000000 4.748255 4.037360 4.247556 2.180258 0.000000 4.012305 2.420002 3.409209 2.175131 2.169282 0.000000 2.720066 2.811587 3.583939 3.593878 2.756958 2.788031 0.000000 4.741689 5.364546 5.254633 4.510853 3.136216 4.694940 2.785698 0.000000 2.949092 3.778642 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0.86352 0.91088 0.90018 0.04583 0.18354 0.16330 1.17422 0.81433 0.72671 0.66962 0.89172 0.91934 0.91193 0.16395 0.22204 0.20627 0.51472 0.24544 0.51793 0.26439 0.52064 0.24475 0.52180 0.26235 0.51901 0.28000 0.51881 0.27089 0.51913 0.28115 0.52487 0.26430 0.52460 0.24279 0.51925 0.28007 0.51932 0.27792 0.51919 0.28002 0.51914 0.28066 0.48966 0.14780 0.51910 0.28780 0.51907 0.28814 0.49931 0.14632 0.51956 0.28037 0.51954 0.28107 0.51564 0.27293 0.51567 0.27316 0.51591 0.26565 -4.1826 1.6263 0.9320 4.5834 -144.4935 -119.1343 -127.0770 1.9532 3.3177 3.1236 -14.2586 11.1006 3.1579 1.9532 3.3177 3.1236 67.3927 37.5764 -6.2821 42.9588 -6.7016 3.3349 35.8985 -10.5308 -0.4558 10.9379 -14025.0852 -1054.0046 -525.2197 11.5959 153.0739 28.7084 -40.1629 15.0714 1.8811 -2454.6147 -2370.0471 -308.3328 -11.3325 11.2931 -17.4085 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 0 0 0 0 0 302.12831919999985 AuxInfo=1/0/N:21,20,19,18,17,13,12,11,14,9,10,15,16,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/rA:43FFFFFFOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s12;s8s9;s1s2s3s10;s4s5s6s10;s13;s17;s18;s19;s20;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s19;s19;s8;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249424 0.000000 2.271200 2.258978 0.000000 4.270429 3.187091 2.769409 0.000000 4.920222 4.219968 4.337499 2.261857 0.000000 4.237419 2.662314 3.809408 2.268762 2.246568 0.000000 2.760262 2.907117 3.691115 3.673605 2.977340 2.756234 0.000000 4.136694 5.210420 5.051879 5.101580 3.912044 4.944168 2.600297 0.000000 3.153318 3.871793 2.977514 3.073148 2.884142 3.842115 2.535335 2.437845 0.000000 2.460644 2.479241 2.501403 2.479842 2.474855 2.492524 1.439477 3.007709 1.587694 0.000000 2.870197 4.366642 3.059520 4.243950 4.436812 5.111073 3.421572 2.888906 1.559688 2.659232 0.000000 4.364299 5.873521 4.324145 5.263155 5.318007 6.402578 4.772338 3.493573 2.593939 4.034329 1.547066 0.000000 4.869320 6.649283 4.943910 6.430531 6.766077 7.624041 5.920747 4.737753 3.954222 5.210539 2.560715 1.546187 0.000000 4.310059 5.032516 4.499102 4.068429 2.927222 4.426786 2.825686 1.494122 1.547856 2.566016 2.547675 3.022585 4.514695 0.000000 1.406347 1.403628 1.419297 2.897292 3.816542 3.048471 2.411976 4.192099 2.634468 1.575699 2.968879 4.472237 5.269565 3.940876 0.000000 3.792122 2.837949 3.104634 1.417734 1.420467 1.393358 2.416023 4.077080 2.585338 1.575701 3.952955 5.126191 6.406862 3.284535 2.546797 0.000000 6.408964 8.147960 6.369398 7.622521 7.837005 8.942509 7.267758 5.739286 5.169642 6.568439 3.950720 2.581713 1.544836 5.460935 6.758410 7.659299 0.000000 7.236494 9.092774 7.270828 8.847905 9.247438 10.182168 8.471323 7.064084 6.500969 7.786961 5.139588 3.963479 2.579070 6.909494 7.748343 8.945152 1.545479 0.000000 8.741371 10.561876 8.699568 10.087942 10.387659 11.500244 9.810466 8.192245 7.750194 9.129404 6.493018 5.164929 3.963609 7.994223 9.200035 10.215929 2.583254 1.545131 0.000000 9.712641 11.595337 9.725441 11.338204 11.774381 12.750740 11.038117 9.526655 9.069135 10.367006 7.721138 6.509927 5.160712 9.407132 10.277269 11.503912 3.965990 2.581654 1.545936 0.000000 11.179084 13.034557 11.134970 12.593030 12.944201 14.060486 12.364346 10.701641 10.325519 11.693774 9.052332 7.741736 6.503889 10.545678 11.696313 12.776265 5.160090 3.960576 2.576841 1.543909 0.000000 3.868396 4.234737 2.983406 2.582139 2.765148 3.962594 3.396374 3.384672 1.108124 2.190328 2.162666 2.800094 4.154768 2.146750 3.081557 2.580929 5.228138 6.584096 7.755057 9.099079 10.302655 0.000000 2.567200 4.426523 3.557312 4.942827 4.926908 5.383637 3.217472 2.579718 2.199264 2.905759 1.104041 2.175540 2.862841 2.844368 3.116799 4.404511 4.271998 5.328217 6.717919 7.869574 9.233624 3.085996 0.000000 2.552558 4.010710 2.321873 4.108701 4.846726 5.184998 3.869338 3.904232 2.187264 2.894546 1.103252 2.153992 2.676704 3.499952 2.641988 4.097138 4.153477 5.136898 6.569484 7.676505 9.071566 2.484770 1.778407 0.000000 4.939695 6.475975 5.186370 5.841010 5.465000 6.751861 4.884135 3.035929 2.938718 4.408554 2.197086 1.108090 2.168771 2.775524 5.102406 5.498924 2.782577 4.231781 5.258001 6.669868 7.797872 3.299236 2.478177 3.078111 0.000000 4.968369 6.151768 4.418574 4.966909 5.135594 6.419260 5.215713 4.080546 2.755607 4.268556 2.192035 1.111273 2.177094 3.213030 4.787845 5.062023 2.821588 4.253080 5.292612 6.692467 7.829039 2.509740 3.093509 2.581637 1.783638 0.000000 4.628098 6.641879 5.186940 6.908328 7.153746 7.826389 5.839160 4.653366 4.276265 5.351297 2.767848 2.180093 1.109713 4.777138 5.307949 6.715750 2.180169 2.813753 4.254655 5.285072 6.688229 4.722470 2.624646 2.928666 2.535257 3.093009 0.000000 4.715586 6.381537 4.475304 6.222875 6.929339 7.581527 6.156182 5.406740 4.178943 5.275681 2.796212 2.180018 1.109659 5.054575 5.059586 6.398377 2.179197 2.801229 4.246156 5.269622 6.675922 4.230823 3.245689 2.453857 3.085963 2.516515 1.775409 0.000000 5.081717 5.964190 5.106670 4.721884 3.692565 5.401661 3.910276 2.134560 2.176291 3.521860 2.766532 2.626048 4.125513 1.103226 4.775988 4.169801 4.803524 6.314648 7.256482 8.725273 9.770592 2.443117 3.198040 3.754815 2.164229 2.658206 4.531251 4.784225 0.000000 4.904588 5.178437 4.931552 3.862318 2.186955 3.985713 2.898761 2.133115 2.213277 2.759977 3.525457 4.048986 5.569021 1.102154 4.305425 2.962718 6.470463 7.946801 8.985898 10.425772 11.525079 2.541848 3.847273 4.367261 3.807936 4.067431 5.873087 6.055625 1.803160 0.000000 6.852596 8.370894 6.458565 7.435540 7.715549 8.965097 7.570232 6.102522 5.255714 6.723562 4.251731 2.806188 2.180691 5.558558 6.989472 7.625471 1.110351 2.179778 2.812314 4.252881 5.277384 5.083960 4.809000 4.408592 3.093311 2.589462 3.096164 2.539778 4.803627 6.471770 0.000000 6.795990 8.577121 6.975801 8.030093 7.933792 9.185174 7.325636 5.460736 5.346571 6.794013 4.242008 2.818586 2.181555 5.324623 7.177793 7.906594 1.110422 2.179895 2.811318 4.255168 5.278627 5.513988 4.420188 4.694502 2.561758 3.167485 2.532361 3.096085 4.571446 6.319375 1.776815 0.000000 7.075506 9.086756 7.436106 9.202163 9.539044 10.336925 8.418047 7.014260 6.704868 7.884159 5.247452 4.253691 2.806270 7.089642 7.774204 9.171479 2.180106 1.110183 2.179845 2.811651 4.250300 6.958847 5.206161 5.271374 4.436428 4.789392 2.583985 3.119652 6.593536 8.169028 3.095346 2.535879 0.000000 7.131594 8.894035 6.955044 8.689198 9.358624 10.142817 8.632461 7.524559 6.633168 7.824429 5.256148 4.245692 2.806416 7.266835 7.602216 8.931062 2.179529 1.110198 2.179668 2.807578 4.247536 6.623810 5.540921 5.019933 4.762714 4.428432 3.139517 2.570523 6.756062 8.287266 2.533784 3.095054 1.775590 0.000000 3.131252 3.809593 4.254934 4.345278 3.369505 3.665015 1.016336 1.664341 2.446571 2.005221 3.162573 4.334875 5.500857 2.300899 3.080061 3.126359 6.759558 7.990864 9.273743 10.527616 11.812504 3.455289 2.798850 3.855884 4.247178 4.888684 5.356586 5.908084 3.328683 2.556630 7.125838 6.687353 7.896899 8.271944 0.000000 9.032167 10.900219 9.156947 10.404654 10.466514 11.694871 9.857724 8.004124 7.874406 9.297683 6.678715 5.292411 4.256463 7.907107 9.516358 10.407793 2.816838 2.181742 1.110434 2.179650 2.802637 7.956111 6.816846 6.928320 5.149809 5.490654 4.448198 4.785509 7.110750 8.883319 3.141926 2.588210 2.535472 3.096625 9.225500 0.000000 9.073870 10.737208 8.767872 9.949283 10.296985 11.519314 10.037503 8.450280 7.808802 9.242995 6.681733 5.281374 4.253380 8.061044 9.373303 10.191951 2.812106 2.181183 1.110340 2.179500 2.802935 7.659730 7.072621 6.735873 5.428348 5.173324 4.790321 4.444759 7.255861 8.986546 2.584211 3.133224 3.096321 2.537750 9.544437 1.776184 0.000000 5.077746 6.078304 6.019546 5.849280 4.366723 5.559372 3.312155 0.987917 3.317915 3.876514 3.798061 4.169292 5.393702 2.061174 5.133982 4.769021 6.219083 7.558802 8.570133 9.929842 11.020955 4.159660 3.473852 4.847915 3.499064 4.710752 5.292130 6.167144 2.444036 2.403043 6.576462 5.779784 7.494494 8.124273 2.355334 8.261453 8.831875 0.000000 9.591059 11.588261 9.846928 11.614614 12.003356 12.872824 10.995879 9.489131 9.214798 10.438444 7.791531 6.688999 5.275816 9.539312 10.294505 11.678964 4.251889 2.807373 2.178415 1.109242 2.181724 9.372050 7.785851 7.764764 6.800648 7.043794 5.164464 5.442713 8.928469 10.595290 4.785367 4.447382 2.580479 3.126929 10.455377 2.533707 3.093390 9.880744 0.000000 9.630587 11.435442 9.486764 11.208852 11.855752 12.713681 11.157181 9.867828 9.158744 10.389808 7.794116 6.680126 5.273347 9.666910 10.162719 11.487148 4.248547 2.807012 2.178013 1.109251 2.181811 9.121872 8.010601 7.593847 7.013457 6.799325 5.461780 5.146149 9.043988 10.681598 4.439136 4.784447 3.133108 2.575645 10.737525 3.093250 2.532624 10.361687 1.774423 0.000000 11.474548 13.211576 11.222668 12.519996 12.911635 14.114166 12.583016 10.939526 10.408608 11.820536 9.226163 7.859016 6.721110 10.636803 11.868359 12.795701 5.317226 4.283269 2.842981 2.198181 1.106507 10.270438 9.531118 9.228446 7.953701 7.788978 7.075291 6.838332 9.811225 11.566407 5.200152 5.496469 4.814613 4.472006 12.064274 3.163497 2.615980 11.265022 3.108280 2.548980 0.000000 11.442390 13.346277 11.532028 12.888874 13.050646 14.260607 12.441249 10.599372 10.460476 11.865530 9.225862 7.868839 6.724832 10.522814 11.983602 12.971398 5.322134 4.284947 2.845411 2.198352 1.106583 10.496974 9.343526 9.372048 7.768035 8.007068 6.848349 7.066998 9.706981 11.488945 5.503058 5.206493 4.473357 4.813587 11.814306 2.618295 3.167762 10.823998 2.547396 3.108447 1.785747 0.000000 11.897938 13.783365 11.886845 13.475096 13.907829 14.938300 13.228999 11.636009 11.243136 12.563565 9.917789 8.670672 7.357312 11.522937 12.473446 13.677495 6.099412 4.779816 3.540123 2.204292 1.105567 11.237903 10.059210 9.872575 8.769530 8.793927 7.466843 7.450809 10.784001 12.521826 6.265488 6.268715 4.939114 4.934196 12.694928 3.819688 3.818666 11.976912 2.530489 2.529019 1.787119 1.787086 0.000000 0.6045775 0.0904483 0.0867581 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= 237 237 237 237 237 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 11299 LenP2D= 34992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.27D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 237 237 238 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1256.09821328702 -1256.16474578177 -0.066532494745 -1256.61577861986 -0.451032838091 -1256.64031250009 -0.024533880227 -1256.64565869632 -0.005346196230 -1256.64608464906 -0.000425952744 -1256.64610310026 -0.000018451203 -1256.64646882305 -0.000365722785 -1256.64646910104 -0.000000277990 -1256.64646956836 -0.000000467326 -1256.64646963287 -0.000000064508 -1256.64646963903 -0.000000006156 -1256.64646963921 -0.000000000186 -1256.64646963922 -0.000000000002 -1256.64646963918 0.000000000035 -1256.64646964 15 1.252650442656e+03 -6.843837812050e+03 2.392694479547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 4160749568 MDV= 3636123524 LenX= 3636123524 LenY= 3636058567 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64556864e+00 6.39816093e-01 3.66664984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 9 9 9 9 9 8 8 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 1 1 1 1 -0.032030234 -0.024836300 -0.032900126 0.035035441 -0.024288395 -0.017311002 -0.007056122 -0.017148553 0.049730529 -0.003390459 -0.007099111 0.053199205 0.007282835 0.045533244 -0.008577633 0.040049024 -0.014309784 -0.015972099 0.029007524 0.008122628 -0.009075783 -0.002939744 -0.008252866 -0.029983219 0.002639721 0.006384428 0.018846568 -0.034387574 0.007810803 -0.018423208 -0.002656400 -0.001947744 -0.001984804 0.007724638 0.008291278 -0.003153452 0.005045541 0.001176519 0.006999581 -0.001493994 -0.002154542 0.018856449 0.009133555 0.031304273 0.009620750 -0.020942862 -0.009587376 -0.024618096 0.001216897 -0.006740473 -0.008304914 -0.003088178 0.005773973 0.006739842 -0.003161463 -0.002867253 -0.003809369 0.002267682 -0.000669148 -0.000677023 -0.002894932 0.000241240 0.000433188 -0.000945293 0.001807872 0.008923996 -0.000915641 0.001901054 -0.007735605 0.000822318 -0.005121516 -0.000372366 -0.000252188 0.008682692 0.000743201 -0.001129040 -0.001217396 0.008145785 -0.000036854 0.001437681 -0.007505805 -0.000460980 -0.008501823 -0.000834331 -0.011470454 -0.006075093 0.010884125 0.008709474 -0.002641373 0.008409276 0.000205404 -0.001342169 0.007664144 -0.000683954 0.007861180 0.000406751 -0.000158161 0.001293082 -0.007973588 0.000947807 -0.007890349 -0.000597952 -0.012874973 -0.004277292 -0.010648187 -0.000277378 0.008203302 0.000793969 0.000401565 -0.001491229 0.008122606 0.000347102 0.015452951 -0.005108437 0.000798581 0.001175610 -0.008174619 0.001696883 -0.008065434 -0.001455090 -0.000983092 -0.001477853 0.007430971 -0.001866232 0.007437580 0.000983723 -0.007235789 -0.001888318 -0.001737950 0.053199205 0.013657164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.70137639397 -1256.70138730085 -0.000010906878 -1256.70138721774 0.000000083105 -1256.70138741535 -0.000000197608 -1256.70138742046 -0.000000005104 -1256.70138742161 -0.000000001159 -1256.70138742170 -0.000000000083 -1256.70138742168 0.000000000020 -1256.70138742 8 1.250939391904e+03 -6.782808828546e+03 2.363539686831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 4160749568 MDV= 3636123524 LenX= 3636123524 LenY= 3636058567 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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 V V V V -24.318729 -24.316832 -24.314324 -24.313233 -24.312639 -24.309941 -18.815805 -18.781636 -10.165065 -10.161842 -10.037020 -9.983256 -9.956957 -9.909096 -9.905100 -9.896502 -9.893373 -9.889810 -9.889399 -9.888232 -9.880617 -1.206836 -1.199733 -1.128059 -1.126636 -1.122451 -1.120741 -0.985182 -0.960652 -0.779522 -0.739409 -0.725062 -0.705682 -0.675150 -0.655390 -0.637100 -0.611772 -0.592708 -0.567276 -0.546411 -0.540415 -0.531826 -0.527563 -0.520684 -0.519349 -0.514736 -0.510938 -0.508828 -0.485340 -0.464772 -0.440650 -0.423660 -0.418581 -0.407367 -0.404001 -0.399429 -0.397660 -0.395172 -0.388938 -0.380109 -0.376754 -0.375965 -0.374367 -0.369737 -0.365596 -0.362800 -0.360485 -0.355787 -0.354120 -0.350002 -0.347517 -0.342573 -0.334616 -0.318575 -0.316253 -0.309529 -0.298922 -0.294151 -0.292646 -0.282210 -0.281937 -0.275065 -0.269087 -0.262777 -0.256709 -0.018184 -0.012425 0.008754 0.028638 0.035499 0.038577 0.055458 0.062383 0.076176 0.079437 0.086791 0.092406 0.098306 0.104534 0.111149 0.117490 0.122398 0.133218 0.135721 0.139167 0.143166 0.150003 0.153070 0.159289 0.163337 0.167399 0.170624 0.175201 0.177695 0.185888 0.186325 0.193021 0.198256 0.199235 0.212351 0.215729 0.221609 0.230641 0.233075 0.238020 0.246258 0.249040 0.258067 0.264060 0.268851 0.277284 0.291821 0.295244 0.300758 0.301093 0.307717 0.315403 0.317666 0.329655 0.337979 0.345423 0.354738 0.363245 0.370345 0.372796 0.380284 0.390744 0.404786 0.416726 0.423090 0.433483 0.451146 0.455380 0.462815 0.475371 0.488070 0.495926 0.500895 0.504677 0.513189 0.532916 0.542915 0.544948 0.580101 0.594760 0.633513 0.657395 0.678018 0.721887 0.729093 0.738358 0.764214 0.782713 0.783878 0.809122 0.826129 0.837402 0.840500 0.867607 0.872186 0.880846 0.893794 0.911296 0.917268 0.931028 0.936525 0.958826 0.963168 0.976161 0.977651 0.980623 0.990501 0.996944 1.007249 1.016227 1.034213 1.050381 1.051876 1.055225 1.076418 1.081681 1.087890 1.089115 1.105086 1.114631 1.123657 1.133975 1.147099 1.158125 1.161903 1.171699 1.174818 1.186831 1.192592 1.198598 1.222366 1.230636 1.243243 1.261226 1.285213 1.317015 1.358931 1.432872 1.487891 1.554878 1.656221 1.760930 1.831203 1.846579 1.933286 1.957826 2.137251 2.173295 22.252687 22.355579 22.463455 22.506326 22.555404 22.572820 22.595786 22.624731 22.646441 22.662646 22.676948 22.685488 22.687357 41.437458 41.555061 52.910553 52.915658 52.966649 52.969870 53.025739 53.054918 37.166511 37.166530 37.166006 37.166475 37.166136 37.166082 29.118870 29.116355 15.964643 15.964482 15.958766 15.958678 15.957557 15.956792 15.957644 15.957861 15.958078 15.958129 15.958949 15.958242 15.957714 3.256309 3.317968 3.851224 3.861376 3.887274 3.889151 2.438013 2.604657 1.687491 1.540381 1.569878 1.482369 1.452514 2.722918 1.570430 2.048625 2.115225 1.654246 1.824092 2.493584 2.193570 2.064810 2.440312 1.679413 1.655457 1.746119 2.016701 2.158414 1.452695 1.018250 1.057297 2.002519 2.322295 2.432587 2.565631 2.682980 2.940700 1.687090 2.007063 2.623717 2.036559 2.277967 1.650289 3.168756 2.630003 3.177336 2.829331 2.641883 3.306319 2.206366 1.439925 1.440276 1.453724 1.437625 1.288810 1.693148 1.163463 1.355365 1.060041 1.173680 1.016491 1.944528 1.855127 2.506843 2.640571 2.367767 2.861990 3.532742 3.468606 3.851330 3.306511 2.148624 1.310110 1.141691 0.994641 1.317422 1.453397 1.289540 1.632003 1.545159 1.527328 1.753469 1.231971 1.701891 1.802079 1.590193 1.286154 1.389573 1.359556 1.542739 1.291795 1.279637 0.853977 1.400142 2.161514 1.198030 1.542380 1.660546 1.342021 1.682322 1.701725 1.583096 1.612681 1.658629 1.736216 1.885793 1.487892 2.037754 1.559101 1.253516 1.746186 1.343679 1.168181 1.919178 1.242159 1.802758 1.507437 1.764795 1.653857 1.749346 1.949029 1.589955 1.679610 1.810583 1.881857 2.061263 2.000346 1.985335 1.729901 2.285255 2.059856 2.239954 1.758510 2.312708 2.055161 2.541356 2.101507 1.943723 2.473554 2.085477 1.521725 2.049921 2.074864 2.102412 2.543762 2.591087 2.502944 2.742639 2.694105 2.850667 2.933223 3.040705 2.952704 3.175159 3.062938 3.208663 3.059577 2.908421 2.989442 2.901175 3.028074 3.019515 3.189036 3.032703 3.126635 3.186176 3.135970 2.956778 2.665998 3.030533 3.246237 3.100148 3.105950 3.093722 3.238230 2.767050 3.113131 3.027011 3.291047 2.664310 3.199055 2.798630 3.026001 2.688418 2.859730 3.128006 2.676319 2.732178 3.019464 3.282066 2.754733 2.977850 2.933422 3.057136 3.415924 2.956970 2.959978 3.013737 3.029644 3.041930 2.971346 3.072952 3.092442 3.089693 4.615028 5.356589 6.353822 6.248408 6.493939 6.433450 6.400390 6.520669 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13103 0.86121 1.03175 0.91284 1.32582 1.40935 1.17556 0.44096 0.48600 0.36629 1.13103 0.86120 1.03360 0.90788 1.15785 1.35026 1.40151 0.34675 0.45001 0.48977 1.13103 0.86122 1.03085 0.91309 1.33955 1.31526 1.25360 0.45975 0.43801 0.41609 1.13104 0.86122 1.03200 0.90942 1.40128 1.30243 1.20405 0.49472 0.43981 0.37857 1.13102 0.86124 1.03015 0.91057 1.41240 1.13219 1.36721 0.50030 0.34851 0.47384 1.13104 0.86119 1.03469 0.90640 1.12191 1.39534 1.39228 0.32416 0.47968 0.47132 1.13230 0.85943 0.94133 0.92196 1.20148 1.17308 1.07836 0.41375 0.36670 0.32712 1.13230 0.85959 0.93555 0.92095 1.34570 1.07558 1.02810 0.54694 0.32789 0.31741 1.17433 0.81400 0.71927 0.61801 0.83883 0.84846 0.92720 0.02428 0.02300 0.23092 1.17446 0.81385 0.73771 0.57229 0.88417 0.83681 0.79191 0.08913 0.03621 0.03339 1.17426 0.81416 0.71907 0.66059 0.83187 0.91449 0.92280 0.02822 0.15016 0.16629 1.17429 0.81418 0.72131 0.63826 0.85968 0.89469 0.90157 0.05078 0.17420 0.17813 1.17430 0.81420 0.72244 0.63046 0.85624 0.88882 0.90855 0.04987 0.15943 0.19245 1.17442 0.81411 0.73965 0.66973 0.99107 0.90494 0.68022 0.26368 0.13797 0.03946 1.17491 0.81368 0.81650 0.31622 0.69090 0.87924 0.69970 0.07349 0.08732 0.08284 1.17493 0.81370 0.81967 0.30372 0.79491 0.68115 0.79098 0.08319 0.08880 0.08583 1.17431 0.81421 0.72334 0.61989 0.85953 0.88782 0.90428 0.05155 0.16135 0.18738 1.17431 0.81422 0.72373 0.61915 0.85903 0.88785 0.90511 0.04660 0.15771 0.18530 1.17432 0.81423 0.72477 0.61249 0.85886 0.88676 0.90368 0.04198 0.15451 0.18250 1.17431 0.81428 0.72442 0.60750 0.85282 0.88963 0.90660 0.04630 0.15916 0.18159 1.17426 0.81436 0.72492 0.68441 0.88141 0.90695 0.91047 0.16425 0.21356 0.22155 0.51033 0.22323 0.51123 0.24519 0.51460 0.24672 0.51641 0.27254 0.51350 0.29568 0.51330 0.28635 0.51347 0.28607 0.51652 0.24020 0.51304 0.21577 0.51376 0.29413 0.51376 0.29522 0.51357 0.29466 0.51345 0.29437 0.44669 0.17041 0.51355 0.29911 0.51353 0.29836 0.48073 0.13881 0.51414 0.29028 0.51409 0.28983 0.51093 0.27927 0.51094 0.27978 0.51132 0.27209 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 39 40 41 42 43 F F F F F F O O 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 H H H H -0.140810 -0.129849 -0.158458 -0.154539 -0.167448 -0.118005 -0.415517 -0.490022 -0.218303 0.030074 -0.381899 -0.407076 -0.396755 -0.415265 0.365199 0.363121 -0.383656 -0.373014 -0.354104 -0.356611 -0.696139 0.266439 0.243581 0.238679 0.211054 0.190829 0.200352 0.200457 0.243275 0.271185 0.192108 0.191014 0.191770 0.192175 0.382908 0.187340 0.188108 0.380457 0.195587 0.196082 0.209804 0.209280 0.216591 0.00000 -1.87356143e+00 1.96120031e+00 1.44654046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7621 4.9849 0.3677 6.9038 -148.0932 -116.4228 -128.8454 8.7592 0.7762 -4.5988 -16.9727 14.6977 2.2751 8.7592 0.7762 -4.5988 44.9666 67.9581 -2.3436 54.9608 9.9191 -1.0388 31.6314 13.3677 -17.6402 -5.8707 -14081.1151 -1047.5828 -708.1969 91.3424 128.8209 103.6209 -105.1710 45.6207 -45.2823 -2455.5062 -2401.8067 -300.6210 -46.7526 -7.8954 26.3881 0 -1256.7013874 3.103E-9 1.539E-5 -12.6188144,10.9273603,1.6914541,6.5122245,0.5770494,-3.4190699 C01 [X(C13H22F6O2)] -1.8735614 1.9612003 0.144654 @ -0.000022975 0.000031570 -0.000023580 -0.000002432 0.000012832 -0.000007753 -0.000004878 -0.000016543 -0.000004527 -0.000005011 -0.000032131 0.000014789 -0.000004349 -0.000050257 -0.000006393 -0.000000713 -0.000013417 -0.000004349 0.000022900 0.000033331 -0.000016004 -0.000026712 0.000015164 -0.000042348 0.000018938 -0.000003026 0.000004066 -0.000055430 -0.000026169 0.000004263 0.000030977 -0.000013666 -0.000007155 0.000001648 0.000013277 0.000007738 0.000002324 0.000000729 0.000001088 -0.000003294 -0.000009302 0.000054912 0.000022741 0.000000712 -0.000013522 0.000021577 0.000055920 -0.000045092 0.000000402 -0.000004541 0.000004666 -0.000001880 0.000002603 0.000003528 -0.000000249 -0.000000845 0.000005952 0.000001179 -0.000000076 0.000001193 0.000002502 0.000000530 0.000007500 -0.000002312 -0.000014209 0.000004740 0.000005713 0.000003249 -0.000004721 -0.000004138 -0.000009397 -0.000014684 -0.000005887 0.000010357 0.000015673 -0.000000500 -0.000007324 0.000003474 -0.000000762 0.000008945 -0.000006963 0.000000066 -0.000005329 -0.000008222 -0.000009078 -0.000007059 0.000000384 0.000008898 0.000005602 0.000003614 0.000001531 -0.000006493 0.000006644 -0.000000673 0.000005858 0.000007659 -0.000001854 0.000008634 -0.000006330 0.000000824 -0.000004424 -0.000006407 -0.000007384 0.000006665 0.000001068 -0.000000009 0.000006457 0.000010236 0.000001870 -0.000006915 0.000009895 0.000019042 0.000008697 0.000027920 -0.000001471 0.000007720 -0.000003852 0.000000174 -0.000004743 -0.000004505 0.000001185 -0.000007140 0.000011174 0.000000015 0.000005481 0.000011954 -0.000002515 -0.000001327 0.000002277 302.12831919999985 AuxInfo=1/0/N:21,20,19,18,17,13,12,11,14,9,10,15,16,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/rA:43FFFFFFOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s12;s8s9;s1s2s3s10;s4s5s6s10;s13;s17;s18;s19;s20;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s19;s19;s8;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000036959 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H22F6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.12831919999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,13,12,11,14,9,10,15,16,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/rA:43FFFFFFOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s12;s8s9;s1s2s3s10;s4s5s6s10;s13;s17;s18;s19;s20;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s19;s19;s8;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-715.inp" -scrdir="/scratch/" chk=000036959-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036959 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 19 19 19 19 19 19 16 16 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 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 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 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 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| 0.000239 0.000054 0.080279 0.025243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.481501e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.6283947646 254 592 254 85 85 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 43 43 43 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 0 0 0 0 0 302.12831919999985 AuxInfo=1/0/N:21,20,19,18,17,13,12,11,14,9,10,15,16,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/rA:43FFFFFFOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s12;s8s9;s1s2s3s10;s4s5s6s10;s13;s17;s18;s19;s20;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s19;s19;s8;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249423 0.000000 2.271200 2.258978 0.000000 4.270429 3.187092 2.769409 0.000000 4.920222 4.219968 4.337500 2.261857 0.000000 4.237419 2.662314 3.809407 2.268762 2.246568 0.000000 2.760262 2.907117 3.691115 3.673606 2.977340 2.756233 0.000000 4.136694 5.210419 5.051879 5.101580 3.912044 4.944168 2.600298 0.000000 3.153317 3.871793 2.977515 3.073149 2.884142 3.842115 2.535336 2.437844 0.000000 2.460643 2.479241 2.501403 2.479842 2.474856 2.492524 1.439476 3.007709 1.587695 0.000000 2.870196 4.366642 3.059519 4.243950 4.436812 5.111072 3.421572 2.888905 1.559687 2.659231 0.000000 4.364298 5.873521 4.324146 5.263155 5.318007 6.402577 4.772338 3.493572 2.593938 4.034328 1.547066 0.000000 4.869319 6.649282 4.943910 6.430531 6.766076 7.624040 5.920747 4.737752 3.954222 5.210539 2.560715 1.546188 0.000000 4.310058 5.032516 4.499102 4.068429 2.927221 4.426785 2.825686 1.494122 1.547856 2.566016 2.547676 3.022585 4.514695 0.000000 1.406347 1.403628 1.419297 2.897293 3.816542 3.048471 2.411976 4.192098 2.634468 1.575699 2.968879 4.472237 5.269564 3.940876 0.000000 3.792122 2.837949 3.104634 1.417734 1.420467 1.393357 2.416023 4.077080 2.585339 1.575702 3.952954 5.126191 6.406862 3.284535 2.546797 0.000000 6.408963 8.147960 6.369399 7.622522 7.837005 8.942509 7.267758 5.739286 5.169642 6.568440 3.950721 2.581714 1.544837 5.460936 6.758410 7.659300 0.000000 7.236493 9.092774 7.270829 8.847905 9.247438 10.182168 8.471323 7.064083 6.500969 7.786961 5.139588 3.963479 2.579070 6.909494 7.748343 8.945153 1.545479 0.000000 8.741370 10.561876 8.699568 10.087942 10.387659 11.500243 9.810466 8.192244 7.750193 9.129404 6.493019 5.164929 3.963609 7.994223 9.200035 10.215929 2.583254 1.545131 0.000000 9.712641 11.595337 9.725442 11.338205 11.774381 12.750740 11.038117 9.526655 9.069135 10.367006 7.721138 6.509928 5.160713 9.407132 10.277269 11.503912 3.965989 2.581654 1.545936 0.000000 11.179083 13.034556 11.134970 12.593030 12.944201 14.060485 12.364346 10.701640 10.325518 11.693774 9.052332 7.741736 6.503889 10.545678 11.696313 12.776265 5.160089 3.960576 2.576840 1.543908 0.000000 3.868396 4.234737 2.983406 2.582139 2.765147 3.962593 3.396374 3.384671 1.108124 2.190328 2.162666 2.800094 4.154768 2.146750 3.081556 2.580929 5.228139 6.584097 7.755057 9.099079 10.302655 0.000000 2.567199 4.426523 3.557313 4.942828 4.926909 5.383636 3.217472 2.579718 2.199264 2.905759 1.104042 2.175541 2.862840 2.844369 3.116799 4.404511 4.271999 5.328217 6.717919 7.869574 9.233623 3.085996 0.000000 2.552558 4.010710 2.321873 4.108701 4.846726 5.184997 3.869338 3.904232 2.187264 2.894546 1.103252 2.153992 2.676704 3.499953 2.641988 4.097138 4.153477 5.136898 6.569484 7.676505 9.071565 2.484770 1.778407 0.000000 4.939694 6.475975 5.186371 5.841010 5.464999 6.751860 4.884136 3.035928 2.938718 4.408554 2.197087 1.108091 2.168771 2.775524 5.102406 5.498924 2.782577 4.231782 5.258001 6.669868 7.797872 3.299236 2.478178 3.078112 0.000000 4.968369 6.151768 4.418574 4.966909 5.135593 6.419259 5.215713 4.080545 2.755606 4.268556 2.192035 1.111273 2.177095 3.213030 4.787845 5.062023 2.821589 4.253080 5.292612 6.692468 7.829039 2.509740 3.093509 2.581637 1.783638 0.000000 4.628097 6.641879 5.186940 6.908328 7.153746 7.826388 5.839160 4.653365 4.276264 5.351296 2.767848 2.180093 1.109713 4.777138 5.307949 6.715750 2.180168 2.813753 4.254655 5.285072 6.688229 4.722469 2.624646 2.928666 2.535257 3.093009 0.000000 4.715586 6.381537 4.475304 6.222875 6.929338 7.581527 6.156182 5.406739 4.178943 5.275680 2.796212 2.180018 1.109659 5.054575 5.059586 6.398377 2.179197 2.801230 4.246156 5.269622 6.675922 4.230823 3.245689 2.453857 3.085963 2.516515 1.775409 0.000000 5.081716 5.964190 5.106670 4.721885 3.692566 5.401661 3.910276 2.134559 2.176291 3.521861 2.766532 2.626048 4.125513 1.103227 4.775988 4.169802 4.803524 6.314648 7.256482 8.725273 9.770592 2.443118 3.198040 3.754815 2.164229 2.658206 4.531251 4.784225 0.000000 4.904587 5.178437 4.931552 3.862318 2.186955 3.985713 2.898761 2.133115 2.213277 2.759977 3.525457 4.048986 5.569021 1.102154 4.305425 2.962718 6.470464 7.946802 8.985898 10.425773 11.525079 2.541847 3.847274 4.367261 3.807936 4.067431 5.873087 6.055625 1.803161 0.000000 6.852595 8.370895 6.458566 7.435541 7.715549 8.965096 7.570233 6.102521 5.255714 6.723562 4.251732 2.806188 2.180692 5.558558 6.989472 7.625471 1.110351 2.179778 2.812314 4.252881 5.277384 5.083960 4.809000 4.408592 3.093311 2.589462 3.096164 2.539778 4.803626 6.471770 0.000000 6.795989 8.577120 6.975802 8.030093 7.933791 9.185173 7.325636 5.460735 5.346571 6.794012 4.242008 2.818586 2.181556 5.324623 7.177792 7.906594 1.110423 2.179896 2.811318 4.255168 5.278627 5.513988 4.420188 4.694501 2.561758 3.167485 2.532361 3.096086 4.571445 6.319375 1.776814 0.000000 7.075506 9.086756 7.436107 9.202162 9.539044 10.336924 8.418046 7.014259 6.704867 7.884159 5.247452 4.253691 2.806270 7.089642 7.774203 9.171479 2.180105 1.110183 2.179845 2.811651 4.250300 6.958847 5.206161 5.271374 4.436427 4.789392 2.583985 3.119652 6.593535 8.169027 3.095345 2.535878 0.000000 7.131593 8.894035 6.955044 8.689198 9.358624 10.142817 8.632461 7.524559 6.633168 7.824429 5.256148 4.245693 2.806417 7.266836 7.602216 8.931063 2.179529 1.110199 2.179668 2.807579 4.247536 6.623811 5.540921 5.019933 4.762715 4.428432 3.139517 2.570524 6.756062 8.287266 2.533785 3.095055 1.775591 0.000000 3.131252 3.809593 4.254934 4.345278 3.369504 3.665015 1.016336 1.664341 2.446570 2.005221 3.162573 4.334874 5.500856 2.300898 3.080061 3.126359 6.759558 7.990864 9.273742 10.527616 11.812503 3.455288 2.798849 3.855884 4.247178 4.888683 5.356586 5.908083 3.328683 2.556630 7.125837 6.687352 7.896898 8.271944 0.000000 9.032166 10.900219 9.156948 10.404654 10.466514 11.694870 9.857724 8.004123 7.874405 9.297683 6.678716 5.292411 4.256464 7.907107 9.516358 10.407793 2.816838 2.181742 1.110434 2.179650 2.802637 7.956111 6.816846 6.928320 5.149809 5.490654 4.448198 4.785509 7.110749 8.883319 3.141925 2.588210 2.535472 3.096625 9.225499 0.000000 9.073869 10.737208 8.767872 9.949283 10.296985 11.519313 10.037503 8.450279 7.808801 9.242994 6.681733 5.281374 4.253381 8.061044 9.373303 10.191951 2.812105 2.181183 1.110339 2.179500 2.802935 7.659730 7.072621 6.735873 5.428348 5.173324 4.790321 4.444759 7.255860 8.986546 2.584211 3.133224 3.096321 2.537751 9.544436 1.776183 0.000000 5.077746 6.078303 6.019546 5.849279 4.366722 5.559371 3.312155 0.987918 3.317914 3.876514 3.798061 4.169292 5.393703 2.061174 5.133981 4.769021 6.219084 7.558803 8.570133 9.929842 11.020955 4.159659 3.473852 4.847915 3.499064 4.710752 5.292130 6.167144 2.444036 2.403043 6.576463 5.779784 7.494493 8.124274 2.355333 8.261453 8.831875 0.000000 9.591058 11.588260 9.846928 11.614614 12.003356 12.872823 10.995879 9.489130 9.214797 10.438443 7.791531 6.688999 5.275816 9.539312 10.294504 11.678963 4.251888 2.807372 2.178415 1.109242 2.181724 9.372049 7.785850 7.764764 6.800648 7.043794 5.164464 5.442713 8.928468 10.595290 4.785367 4.447382 2.580479 3.126929 10.455376 2.533707 3.093390 9.880744 0.000000 9.630587 11.435442 9.486765 11.208853 11.855752 12.713681 11.157181 9.867828 9.158743 10.389808 7.794116 6.680127 5.273348 9.666910 10.162719 11.487148 4.248546 2.807012 2.178013 1.109251 2.181811 9.121873 8.010601 7.593847 7.013457 6.799325 5.461780 5.146150 9.043988 10.681598 4.439136 4.784448 3.133109 2.575646 10.737525 3.093250 2.532624 10.361688 1.774423 0.000000 11.474547 13.211575 11.222669 12.519995 12.911634 14.114165 12.583015 10.939525 10.408607 11.820535 9.226162 7.859016 6.721110 10.636803 11.868359 12.795701 5.317226 4.283268 2.842980 2.198180 1.106507 10.270437 9.531118 9.228446 7.953700 7.788978 7.075291 6.838331 9.811224 11.566407 5.200151 5.496469 4.814613 4.472006 12.064273 3.163496 2.615980 11.265022 3.108281 2.548979 0.000000 11.442390 13.346277 11.532029 12.888875 13.050647 14.260607 12.441249 10.599372 10.460476 11.865531 9.225863 7.868839 6.724833 10.522814 11.983602 12.971398 5.322133 4.284948 2.845411 2.198352 1.106582 10.496975 9.343526 9.372048 7.768035 8.007068 6.848350 7.066999 9.706981 11.488945 5.503058 5.206493 4.473357 4.813588 11.814306 2.618296 3.167762 10.823998 2.547396 3.108446 1.785746 0.000000 11.897937 13.783364 11.886845 13.475096 13.907829 14.938299 13.228999 11.636008 11.243135 12.563564 9.917789 8.670672 7.357312 11.522937 12.473446 13.677495 6.099411 4.779815 3.540123 2.204291 1.105568 11.237903 10.059210 9.872575 8.769530 8.793928 7.466843 7.450809 10.784001 12.521826 6.265487 6.268716 4.939114 4.934195 12.694927 3.819688 3.818666 11.976912 2.530489 2.529018 1.787119 1.787087 0.000000 C13H22F6O2 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 0 0 0 0 0 302.12831919999985 AuxInfo=1/0/N:21,20,19,18,17,13,12,11,14,9,10,15,16,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/rA:43FFFFFFOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s11;s12;s8s9;s1s2s3s10;s4s5s6s10;s13;s17;s18;s19;s20;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s19;s19;s8;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6045775 0.0904483 0.0867581 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= 14535 NPrTT= 73660 LenC2= 11299 LenP2D= 34992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.27D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 237 237 238 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1256.17019006373 -1256.15533500763 0.014855056104 -1256.65218375588 -0.496848748252 -1256.69361142054 -0.041427664662 -1256.70024406810 -0.006632647557 -1256.70129184472 -0.001047776624 -1256.70133657873 -0.000044734010 -1256.70127796603 0.000058612703 -1256.70127710549 0.000000860539 -1256.70127868857 -0.000001583082 -1256.70127870752 -0.000000018950 -1256.70127872470 -0.000000017174 -1256.70127872539 -0.000000000694 -1256.70127872542 -0.000000000029 -1256.70127872547 -0.000000000051 -1256.70127873 15 1.250939748357e+03 -6.782809391392e+03 2.363539969545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 4160749568 MDV= 3636123100 LenX= 3636123100 LenY= 3636058143 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713601. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.29D+02 2.20D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.32D+01 7.99D-01. 129 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.61D-01 4.04D-02. 128 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.11D-04 1.15D-03. 71 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.00D-08 9.97D-06. 6 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.82D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.12D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 595 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.761 -0.646 139.035 -1.984 -2.385 129.098 236.847 -3.990 228.506 -5.779 -7.969 235.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2370S Thu May 4 18:39:29 2017 -24.31873 -24.31683 -24.31431 -24.31323 -24.31264 -24.30995 -18.81581 -18.78163 -10.16506 -10.16184 -10.03701 -9.98324 -9.95695 -9.90909 -9.90510 -9.89650 -9.89337 -9.88981 -9.88940 -9.88823 -9.88061 -1.20683 -1.19973 -1.12806 -1.12664 -1.12245 -1.12074 -0.98518 -0.96065 -0.77952 -0.73941 -0.72506 -0.70568 -0.67515 -0.65539 -0.63710 -0.61177 -0.59271 -0.56727 -0.54641 -0.54042 -0.53183 -0.52756 -0.52068 -0.51935 -0.51473 -0.51094 -0.50883 -0.48534 -0.46476 -0.44065 -0.42366 -0.41858 -0.40737 -0.40400 -0.39943 -0.39766 -0.39517 -0.38893 -0.38011 -0.37675 -0.37596 -0.37436 -0.36973 -0.36560 -0.36280 -0.36049 -0.35579 -0.35412 -0.35000 -0.34752 -0.34257 -0.33461 -0.31857 -0.31625 -0.30953 -0.29892 -0.29415 -0.29264 -0.28221 -0.28194 -0.27506 -0.26909 -0.26277 -0.25671 -0.01818 -0.01242 0.00876 0.02864 0.03550 0.03858 0.05546 0.06239 0.07618 0.07944 0.08679 0.09241 0.09831 0.10454 0.11115 0.11749 0.12241 0.13322 0.13572 0.13917 0.14317 0.15000 0.15307 0.15929 0.16334 0.16740 0.17063 0.17521 0.17770 0.18589 0.18633 0.19303 0.19825 0.19924 0.21235 0.21573 0.22161 0.23065 0.23308 0.23802 0.24625 0.24904 0.25806 0.26406 0.26885 0.27728 0.29184 0.29525 0.30076 0.30109 0.30772 0.31541 0.31767 0.32966 0.33800 0.34543 0.35475 0.36325 0.37035 0.37280 0.38031 0.39075 0.40479 0.41674 0.42309 0.43349 0.45116 0.45541 0.46282 0.47541 0.48809 0.49594 0.50091 0.50470 0.51319 0.53292 0.54292 0.54495 0.58011 0.59476 0.63352 0.65740 0.67803 0.72190 0.72909 0.73837 0.76422 0.78271 0.78390 0.80911 0.82613 0.83740 0.84050 0.86762 0.87219 0.88086 0.89380 0.91131 0.91727 0.93102 0.93653 0.95883 0.96317 0.97616 0.97765 0.98062 0.99051 0.99695 1.00725 1.01622 1.03422 1.05038 1.05187 1.05522 1.07642 1.08168 1.08789 1.08912 1.10509 1.11463 1.12366 1.13398 1.14710 1.15812 1.16190 1.17170 1.17481 1.18683 1.19259 1.19858 1.22237 1.23063 1.24325 1.26123 1.28521 1.31702 1.35892 1.43288 1.48790 1.55488 1.65621 1.76094 1.83121 1.84660 1.93330 1.95784 2.13726 2.17332 22.25269 22.35558 22.46346 22.50633 22.55541 22.57283 22.59579 22.62474 22.64645 22.66265 22.67695 22.68549 22.68736 41.43745 41.55507 52.91055 52.91566 52.96665 52.96987 53.02574 53.05492 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 39 40 41 42 43 F F F F F F O O 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 H H H H -0.140817 -0.129864 -0.158453 -0.154569 -0.167445 -0.118061 -0.415596 -0.490034 -0.217624 0.029985 -0.382246 -0.406925 -0.396736 -0.415389 0.365099 0.363294 -0.383617 -0.372964 -0.354073 -0.356552 -0.696138 0.266319 0.243613 0.238704 0.211031 0.190793 0.200336 0.200444 0.243275 0.271169 0.192087 0.190996 0.191746 0.192155 0.382893 0.187323 0.188087 0.380469 0.195563 0.196063 0.209799 0.209273 0.216589 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 21 F F F F F F O O C C C C C C C C C C C C C -0.140817 -0.129864 -0.158453 -0.154569 -0.167445 -0.118061 -0.032703 -0.109565 0.048694 0.029985 0.100071 -0.005101 0.004044 0.099055 0.365099 0.363294 -0.000534 0.010937 0.021338 0.035074 -0.060478 0.00000 -1.89707816e+00 1.94228061e+00 -7.66421333e-02 1.88760783e+02 -6.45875720e-01 1.39035203e+02 -1.98437637e+00 -2.38508831e+00 1.29097572e+02 -15.0610 -9.4766 -4.9044 -0.0009 -0.0008 0.0007 5.9677 18.3180 26.5649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.2179 17.5405 26.5602 34.0763 41.8335 54.3157 86.0899 93.7940 95.4212 105.2692 131.7650 133.1579 144.2975 161.4615 164.5482 202.4316 208.8566 226.5692 229.1211 252.0692 268.7754 279.4338 298.0131 304.1440 318.3111 342.0397 346.6243 357.3646 388.6791 419.2473 459.5622 460.9408 467.3470 478.5916 493.6838 549.2257 580.7964 624.6733 646.2511 703.9722 720.5145 729.8314 748.0403 756.4456 799.1458 834.0806 857.8927 871.1118 888.4416 910.6521 938.5786 959.8333 981.7152 986.1574 997.8914 1002.0780 1021.3609 1024.2822 1042.6405 1058.0086 1068.1959 1069.2457 1080.9113 1082.8341 1094.3139 1107.0114 1118.8867 1130.1017 1150.9127 1165.8780 1182.8268 1192.7590 1219.9991 1224.6367 1241.2682 1262.2658 1268.2459 1281.9859 1287.7122 1294.0337 1298.1942 1301.8680 1322.1836 1338.0791 1342.4018 1354.0516 1356.8431 1374.8858 1388.0463 1396.3676 1459.6895 1460.6469 1463.5457 1465.8104 1471.5240 1476.6156 1478.2051 1484.1296 1487.2115 1489.2191 1503.2748 2949.9252 2950.7663 2951.8955 2957.5047 2965.1215 2968.9985 2971.4252 2984.0260 2992.1431 3002.2170 3008.4626 3014.6958 3025.4471 3029.5914 3032.5289 3041.5573 3067.4525 3071.0832 3089.6153 3094.0858 3095.9940 3604.4279 3.0050 3.6608 2.9285 7.2071 4.6792 3.8543 1.7548 5.8370 4.0594 3.7956 4.6549 1.9819 2.3752 7.1960 5.9678 6.0502 3.5207 1.2480 3.4144 9.7516 8.9500 5.3608 15.1778 13.8816 4.4556 2.0818 3.1601 2.5356 2.1858 6.6027 3.9071 12.8144 6.4064 4.2206 9.5205 10.0979 3.3457 13.5744 8.3717 2.9537 1.0624 1.0891 1.1124 1.1720 1.3002 3.2261 2.5085 2.2523 1.8966 2.9000 1.6780 2.3945 8.0075 3.3864 1.8125 6.2280 3.5118 1.7913 3.5159 5.6965 3.0851 3.8281 2.1485 2.7449 4.1356 1.4463 2.7538 2.9342 5.2121 5.0261 1.7405 1.5455 1.3160 1.3464 1.2685 1.3014 1.2941 1.0329 1.2372 1.1313 1.2123 1.2243 1.3088 1.2523 1.3621 1.6501 1.5935 1.3340 1.2163 1.3264 1.0746 1.0728 1.0635 1.0770 1.0802 1.0425 1.0833 1.0924 1.1004 1.0976 1.1555 1.0590 1.0586 1.0596 1.0593 1.0593 1.0583 1.0369 1.0965 1.0982 1.0994 1.0808 1.1028 1.0609 1.0985 1.0650 1.1042 1.1007 1.0992 1.0845 1.0896 1.1068 1.0667 0.0001 0.0007 0.0012 0.0049 0.0048 0.0067 0.0077 0.0303 0.0218 0.0248 0.0476 0.0207 0.0291 0.1105 0.0952 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