Gaussian 09 GINC-KIMIK2023 CBGUSER 000254542 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.12110319999977 0 1 AuxInfo=1/0/N:16,24,13,21,11,23,14,15,7,8,20,9,17,10,19,12,18,6,22,1,2,3,5,4/E:(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:45ClClFNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;;s18s19;s18;s3s19;s21s22;s19;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30495.inp" -scrdir="/scratch/" chk=000254542.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000254542 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 35 35 19 14 14 12 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 1 1 1 34.9688527 34.9688527 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 2 2 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 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 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 R43 R44 R45 R46 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 19 20 21 21 22 23 24 24 24 14 15 22 6 7 8 17 18 9 11 14 25 26 15 27 28 10 29 12 16 13 30 13 17 31 32 33 34 35 36 37 38 39 20 21 20 22 24 40 23 41 23 42 43 44 45 1.792 1.7916 1.337 1.3978 1.4799 1.4795 1.2999 1.4275 1.4175 1.4195 1.5299 1.1185 1.1178 1.5303 1.1182 1.1179 1.3959 1.0854 1.4153 1.4968 1.3867 1.085 1.4096 1.469 1.0967 1.1086 1.1062 1.1086 1.1059 1.0983 1.1002 1.0996 1.1042 1.4085 1.409 1.4004 1.4072 1.4908 1.0881 1.394 1.0897 1.3971 1.09 1.0976 1.1006 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 17 4 4 9 4 4 4 14 14 25 4 4 4 15 15 27 6 6 10 9 9 12 6 6 13 10 10 13 11 11 12 1 1 1 7 7 32 2 2 2 8 8 34 10 10 10 36 36 37 5 5 12 5 5 20 20 20 22 18 18 19 18 18 23 3 3 19 21 21 22 19 19 19 43 43 44 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 7 8 8 18 9 11 11 14 25 26 25 26 26 15 27 28 27 28 28 10 29 29 12 16 16 13 30 30 13 17 17 12 31 31 7 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 12 39 39 20 21 21 22 24 24 19 40 40 23 41 41 19 23 23 22 42 42 43 44 45 44 45 45 121.694 121.8317 116.474 121.8376 120.6391 120.5993 118.7615 111.9055 109.7214 109.5386 109.4118 110.6387 105.4196 111.934 109.6921 109.5224 109.4187 110.6483 105.4178 120.8487 120.2195 118.9305 120.2662 118.6223 121.1102 119.8065 120.993 119.1967 118.4759 121.4477 120.0763 121.8374 119.3779 118.7847 109.9872 107.3458 107.2314 112.1671 111.4475 108.454 110.0202 107.3401 107.2053 112.1225 111.4569 108.4882 112.81 111.2855 111.5144 106.6219 106.5996 107.6935 120.2739 124.293 115.4323 121.8612 117.3385 120.6199 117.3219 121.1864 121.4916 120.5182 119.7482 119.7203 119.6402 119.7658 120.5925 118.9963 117.8093 123.1943 118.702 120.4486 120.8489 112.688 111.4596 111.2644 107.1976 107.0057 106.9127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 17 17 4 4 11 11 4 4 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 29 29 9 9 16 16 9 9 9 12 12 12 6 6 30 30 10 10 17 17 10 10 13 13 5 5 21 21 5 5 20 20 22 22 24 24 20 20 24 24 20 20 20 22 22 22 18 18 41 41 3 3 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 18 18 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 9 11 9 11 14 25 26 14 25 26 15 27 28 15 27 28 12 39 20 21 10 29 10 29 13 30 13 30 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 12 16 12 16 13 17 13 17 36 37 38 36 37 38 12 31 12 31 11 31 11 31 5 39 5 39 19 40 19 40 23 41 23 41 18 40 18 40 3 23 3 23 43 44 45 43 44 45 22 42 22 42 21 42 21 42 179.8647 -0.1101 -0.342 179.6832 -83.2523 38.3947 153.6673 96.9439 -141.4091 -26.1365 -83.4769 38.1776 153.4225 96.3267 -142.0188 -26.774 178.3677 -1.9904 -55.8133 129.0407 -179.6952 -0.1074 0.2801 179.8678 179.9326 -0.7793 -0.0426 179.2454 -78.9512 40.4389 162.2617 159.2239 -81.386 40.4368 43.5041 162.8942 -75.283 -79.9572 39.419 161.2609 158.2313 -82.3925 39.4494 42.5041 161.8804 -76.2777 -0.0073 -179.5966 -179.6002 0.8105 -0.4931 179.5679 179.0859 -0.8531 -0.1754 119.6192 -120.1038 -179.7611 -59.9665 60.3105 -0.4757 179.5761 -179.7766 0.2753 0.7421 -179.3094 -179.318 0.6305 166.9785 -12.6939 -12.9596 167.368 -174.9038 3.7717 0.0853 178.7608 175.5956 -3.9634 0.3861 -179.173 -0.5421 -179.218 179.5257 0.8498 -179.5671 0.5667 0.3649 -179.5013 0.0222 120.5979 -120.1666 -179.9072 -59.3315 59.904 -0.3702 179.8616 179.1851 -0.583 -179.979 -0.2118 -0.1114 179.6558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 270 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 45 45 45 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= 18915 NPrTT= 94093 LenC2= 14332 LenP2D= 43486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.53D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00381 0.00488 0.00874 0.00883 0.00908 0.00958 0.01037 0.01292 0.01532 0.01557 0.01699 0.01811 0.01845 0.01915 0.01954 0.01991 0.02006 0.02016 0.02024 0.02064 0.02067 0.02090 0.02111 0.02119 0.02151 0.02155 0.02627 0.02905 0.03173 0.04454 0.04935 0.05094 0.05398 0.05428 0.05537 0.05676 0.05708 0.07106 0.07208 0.07250 0.07304 0.09621 0.09726 0.13257 0.13479 0.14790 0.15479 0.15746 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16048 0.16055 0.16131 0.16146 0.20432 0.21737 0.21983 0.22330 0.22383 0.22558 0.22736 0.23082 0.23504 0.23632 0.23687 0.24698 0.24934 0.24997 0.24997 0.25001 0.25009 0.25075 0.25432 0.25840 0.26775 0.29136 0.29476 0.29747 0.31772 0.31917 0.32044 0.32050 0.32764 0.32780 0.32880 0.32988 0.33027 0.33248 0.33391 0.33564 0.33630 0.33664 0.33764 0.33895 0.33990 0.34057 0.34613 0.34823 0.34849 0.35018 0.35158 0.35375 0.35573 0.36125 0.40204 0.40555 0.40836 0.41455 0.42606 0.43078 0.43673 0.44358 0.44984 0.45163 0.45914 0.46905 0.48411 0.48823 0.50907 0.67427 RFO step: Lambda=-6.96962845D-08. 1 2 0.00082574 0.00000065 0.00000060 0.00000002 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 R43 R44 R45 R46 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 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 3.58173 3.58087 2.67738 2.65321 2.78061 2.77933 2.48906 2.67969 2.70538 2.71058 2.90112 2.09506 2.08328 2.90231 2.09556 2.08312 2.66383 2.06760 2.70825 2.87674 2.64137 2.06616 2.69162 2.76750 2.06923 2.07721 2.08107 2.07704 2.08114 2.08472 2.09012 2.09046 2.09555 2.69851 2.68851 2.67202 2.67016 2.86281 2.07240 2.66130 2.06676 2.65402 2.06704 2.08403 2.08885 2.08870 2.11493 2.11761 2.05060 2.11822 2.11978 2.11923 2.04417 2.00039 1.91987 1.89412 1.88342 1.91357 1.84634 2.00056 1.92028 1.89438 1.88431 1.91167 1.84650 2.14000 2.09609 2.04710 2.08404 2.07208 2.12706 2.10304 2.11146 2.06868 2.06198 2.12779 2.09341 2.13312 2.10325 2.04682 1.93350 1.83319 1.83488 1.97119 1.94588 1.93715 1.93280 1.83302 1.83532 1.97183 1.94520 1.93762 1.93437 1.95155 1.95105 1.87665 1.87580 1.87059 2.13233 2.11422 2.03634 2.16061 2.04689 2.07454 2.03319 2.13962 2.11033 2.12761 2.08581 2.06911 2.10205 2.06706 2.11404 2.05892 2.06398 2.16007 2.06829 2.12328 2.09157 1.93625 1.94148 1.94168 1.89023 1.89021 1.86128 -3.13811 0.00200 -0.00669 3.13342 -1.39004 0.73554 2.74786 1.76135 -2.39626 -0.38394 -1.37070 0.75648 2.76936 1.76109 -2.39492 -0.38204 3.07239 -0.09614 -0.59456 2.59911 3.13723 -0.00580 -0.00294 3.13722 -3.13349 0.00520 0.00667 -3.13782 -1.19159 0.85934 3.05463 2.94626 -1.28600 0.90929 0.94318 2.99411 -1.09378 -1.18951 0.86114 3.05702 2.94701 -1.28553 0.91036 0.94426 2.99491 -1.09239 -0.00302 -3.14042 3.13997 0.00258 0.00525 -3.13492 -3.14068 0.00234 -0.00132 2.09230 -2.09352 -3.13861 -1.04498 1.05238 -0.00457 3.13770 3.13986 -0.00106 -0.00154 3.13939 3.13865 -0.00359 3.11661 0.00083 -0.02353 -3.13931 -3.11358 -0.01144 -0.02484 3.07730 3.13017 -0.01996 0.03799 -3.11214 -0.00308 -3.10559 3.12802 0.02551 3.13875 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-0.00001 0.00000 0.00000 -0.00013 0.00000 0.00002 -0.00005 0.00000 -0.00004 -0.00003 0.00001 -0.00006 0.00002 0.00003 0.00004 -0.00004 0.00001 0.00009 -0.00002 -0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00007 0.00002 0.00004 -0.00003 0.00010 -0.00002 -0.00008 -0.00009 -0.00007 0.00003 -0.00003 0.00001 0.00017 -0.00013 0.00007 -0.00009 0.00014 -0.00009 0.00012 0.00009 0.00000 -0.00010 -0.00007 0.00001 0.00006 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00004 0.00007 0.00009 -0.00004 -0.00017 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00019 0.00008 0.00010 -0.00008 -0.00010 -0.00001 0.00010 0.00011 -0.00001 0.00002 -0.00005 0.00001 0.00009 0.00001 -0.00011 0.00005 -0.00001 -0.00004 0.00004 0.00011 -0.00016 0.00006 -0.00007 0.00001 0.00004 0.00004 -0.00008 0.00003 0.00003 -0.00006 -0.00006 -0.00004 -0.00009 0.00006 0.00009 0.00005 0.00037 0.00053 -0.00003 0.00012 0.00015 -0.00001 0.00017 0.00053 0.00037 0.00055 -0.00004 0.00011 0.00024 -0.00043 -0.00028 -0.00015 0.00029 -0.00065 0.00009 0.00006 0.00013 0.00005 -0.00002 -0.00010 -0.00011 0.00013 0.00004 0.00029 0.00000 0.00006 -0.00002 0.00018 0.00024 0.00016 -0.00001 0.00005 -0.00003 -0.00064 -0.00074 -0.00069 -0.00074 -0.00084 -0.00080 -0.00091 -0.00101 -0.00097 -0.00003 0.00012 0.00006 0.00020 0.00005 -0.00003 -0.00010 -0.00018 -0.00258 -0.00257 -0.00266 -0.00243 -0.00242 -0.00251 -0.00002 0.00004 -0.00026 -0.00020 -0.00003 -0.00008 0.00005 -0.00001 -0.00087 0.00004 -0.00095 -0.00004 -0.00012 -0.00036 -0.00009 -0.00033 0.00007 0.00015 0.00004 0.00012 -0.00001 0.00022 -0.00010 0.00013 0.00007 0.00018 0.00015 0.00027 -0.00070 -0.00069 -0.00071 -0.00079 -0.00078 -0.00080 0.00011 -0.00001 0.00003 -0.00009 -0.00012 0.00000 -0.00023 -0.00012 3.58171 3.58090 2.67734 2.65324 2.78066 2.77930 2.48919 2.67973 2.70542 2.71056 2.90127 2.09503 2.08330 2.90244 2.09553 2.08310 2.66379 2.06761 2.70825 2.87676 2.64136 2.06616 2.69161 2.76737 2.06924 2.07723 2.08102 2.07703 2.08110 2.08469 2.09014 2.09040 2.09556 2.69854 2.68855 2.67198 2.67017 2.86290 2.07239 2.66124 2.06676 2.65403 2.06705 2.08402 2.08884 2.08867 2.11486 2.11763 2.05064 2.11819 2.11988 2.11921 2.04409 2.00029 1.91980 1.89415 1.88339 1.91359 1.84651 2.00044 1.92035 1.89429 1.88445 1.91157 1.84662 2.14009 2.09609 2.04700 2.08397 2.07208 2.12713 2.10307 2.11148 2.06862 2.06201 2.12777 2.09341 2.13311 2.10329 2.04679 1.93357 1.83328 1.83484 1.97102 1.94591 1.93717 1.93280 1.83304 1.83532 1.97163 1.94529 1.93772 1.93430 1.95145 1.95103 1.87675 1.87591 1.87058 2.13235 2.11417 2.03635 2.16070 2.04691 2.07443 2.03324 2.13961 2.11029 2.12765 2.08592 2.06895 2.10211 2.06699 2.11405 2.05897 2.06402 2.16000 2.06833 2.12331 2.09151 1.93619 1.94144 1.94159 1.89029 1.89029 1.86132 -3.13774 0.00252 -0.00672 3.13354 -1.38989 0.73552 2.74803 1.76188 -2.39589 -0.38338 -1.37073 0.75659 2.76960 1.76066 -2.39520 -0.38219 3.07269 -0.09680 -0.59447 2.59917 3.13736 -0.00575 -0.00296 3.13711 -3.13360 0.00533 0.00672 -3.13754 -1.19159 0.85940 3.05461 2.94644 -1.28576 0.90945 0.94317 2.99416 -1.09381 -1.19015 0.86040 3.05633 2.94626 -1.28637 0.90956 0.94335 2.99390 -1.09335 -0.00305 -3.14030 3.14003 0.00278 0.00530 -3.13495 -3.14078 0.00216 -0.00390 2.08973 -2.09618 -3.14104 -1.04741 1.04986 -0.00459 3.13774 3.13960 -0.00126 -0.00157 3.13931 3.13870 -0.00360 3.11575 0.00087 -0.02447 -3.13935 -3.11370 -0.01179 -0.02493 3.07698 3.13024 -0.01981 0.03803 -3.11202 -0.00309 -3.10537 3.12792 0.02564 3.13882 0.01950 0.00762 -3.11170 0.00389 2.10924 -2.10156 3.13445 -1.04339 1.02899 -0.02277 3.12838 3.12752 -0.00452 -3.12607 0.00615 -0.00681 3.12541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.003868 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.980850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 19 20 21 21 22 23 24 24 24 14 15 22 6 7 8 17 18 9 11 14 25 26 15 27 28 10 29 12 16 13 30 13 17 31 32 33 34 35 36 37 38 39 20 21 20 22 24 40 23 41 23 42 43 44 45 1.8954 1.8949 1.4168 1.404 1.4714 1.4708 1.3172 1.418 1.4316 1.4344 1.5352 1.1087 1.1024 1.5358 1.1089 1.1023 1.4096 1.0941 1.4331 1.5223 1.3978 1.0934 1.4243 1.4645 1.095 1.0992 1.1013 1.0991 1.1013 1.1032 1.106 1.1062 1.1089 1.428 1.4227 1.414 1.413 1.5149 1.0967 1.4083 1.0937 1.4044 1.0938 1.1028 1.1054 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 17 4 4 9 4 4 4 14 14 25 4 4 4 15 15 27 6 6 10 9 9 12 6 6 13 10 10 13 11 11 12 1 1 1 7 7 32 2 2 2 8 8 34 10 10 10 36 36 37 5 5 12 5 5 20 20 20 22 18 18 19 18 18 23 3 3 19 21 21 22 19 19 19 43 43 44 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 7 8 8 18 9 11 11 14 25 26 25 26 26 15 27 28 27 28 28 10 29 29 12 16 16 13 30 30 13 17 17 12 31 31 7 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 12 39 39 20 21 21 22 24 24 19 40 40 23 41 41 19 23 23 22 42 42 43 44 45 44 45 45 121.1766 121.3301 117.4908 121.3649 121.4547 121.4228 117.1224 114.6137 110.0007 108.525 107.9119 109.6397 105.7876 114.6239 110.024 108.5399 107.9629 109.5304 105.7966 122.6128 120.0968 117.2903 119.4065 118.7213 121.8718 120.4955 120.9778 118.5265 118.1428 121.9135 119.9437 122.2185 120.5072 117.2743 110.7817 105.0341 105.1311 112.9409 111.4904 110.9904 110.7413 105.0244 105.1562 112.9775 111.4518 111.0176 110.8315 111.8157 111.7867 107.5243 107.4755 107.1767 122.1736 121.1359 116.6737 123.7938 117.2784 118.8623 116.4933 122.5909 120.913 121.9029 119.5081 118.5515 120.4386 118.4339 121.1257 117.9677 118.2574 123.7632 118.5046 121.6551 119.838 110.9388 111.2386 111.2501 108.3023 108.3008 106.6432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 17 17 4 4 11 11 4 4 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 29 29 9 9 16 16 9 9 9 12 12 12 6 6 30 30 10 10 17 17 10 10 13 13 5 5 21 21 5 5 20 20 22 22 24 24 20 20 24 24 20 20 20 22 22 22 18 18 41 41 3 3 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 18 18 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 9 11 9 11 14 25 26 14 25 26 15 27 28 15 27 28 12 39 20 21 10 29 10 29 13 30 13 30 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 12 16 12 16 13 17 13 17 36 37 38 36 37 38 12 31 12 31 11 31 11 31 5 39 5 39 19 40 19 40 23 41 23 41 18 40 18 40 3 23 3 23 43 44 45 43 44 45 22 42 22 42 21 42 21 -179.8005 0.1143 -0.3832 179.5317 -79.6433 42.1432 157.4408 100.9178 -137.2958 -21.9981 -78.5351 43.3434 158.6727 100.9029 -137.2186 -21.8892 176.0352 -5.5086 -34.0658 148.9179 179.7499 -0.3324 -0.1684 179.7492 -179.536 0.2977 0.3824 -179.7839 -68.2729 49.2368 175.0175 168.808 -73.6823 52.0984 54.0404 171.5501 -62.6692 -68.1541 49.3397 175.1546 168.851 -73.6552 52.1598 54.1021 171.5959 -62.5892 -0.1732 -179.9326 179.907 0.1476 0.3006 -179.6177 -179.9478 0.1338 -0.0757 119.88 -119.95 -179.8289 -59.8732 60.2967 -0.2616 179.7772 179.9006 -0.0606 -0.0884 179.874 179.8317 -0.206 178.5689 0.0477 -1.3481 -179.8693 -178.3951 -0.6553 -1.4232 176.3165 179.3457 -1.1438 2.1769 -178.3125 -0.1764 -177.937 179.2222 1.4615 179.8374 1.1069 0.428 -178.3025 0.2631 120.8901 -120.3698 179.6357 -59.7373 59.0028 -1.311 179.2431 179.1917 -0.2542 -179.1036 0.3526 -0.3766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 346.12110319999977 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AuxInfo=1/0/N:16,24,13,21,11,23,14,15,7,8,20,9,17,10,19,12,18,6,22,1,2,3,5,4/E:(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:45ClClFNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;;s18s19;s18;s3s19;s21s22;s19;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.422173 0.000000 14.221960 14.427405 0.000000 3.336183 3.333993 12.136372 0.000000 8.788411 8.956026 5.632417 6.530102 0.000000 4.314581 4.298915 10.743989 1.404019 5.154019 0.000000 2.830920 3.552915 12.811681 1.471435 7.190649 2.505066 0.000000 3.555164 2.830345 13.097655 1.470760 7.584421 2.506361 2.515195 0.000000 5.285781 4.824425 10.253932 2.473575 4.890258 1.431623 3.825660 2.916046 0.000000 6.455468 6.060591 8.910111 3.773385 3.739164 2.492374 4.997430 4.325167 1.409636 0.000000 4.844743 5.265879 9.899603 2.475597 4.277118 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3.950972 5.356047 4.557307 6.167793 5.797668 3.279213 2.169314 6.249871 7.618093 9.881842 11.888864 10.478073 10.854009 12.647603 12.215923 12.701820 3.543560 2.248309 1.763630 0.000000 5.379190 4.566674 11.036771 2.724539 5.842217 2.194906 4.191466 2.567826 1.094125 2.144407 3.447014 3.430768 3.891084 5.014767 2.860952 2.667602 4.674532 7.059432 8.795048 7.429239 8.201398 9.675455 9.451582 9.492307 4.643139 4.714087 2.075799 3.610069 0.000000 4.590537 5.380737 10.429125 2.741549 4.895522 2.206196 2.581911 4.207809 3.451471 3.939537 1.093364 3.445091 2.146821 2.879787 5.025553 5.461453 4.647911 6.283125 8.627013 7.277302 6.906985 9.029863 8.304005 9.778936 2.078144 3.620993 4.662763 4.731896 4.376237 0.000000 6.709286 7.230931 7.957728 4.641032 2.509860 3.455458 4.960254 5.947285 3.891988 3.431457 2.169484 2.158049 1.094992 5.189884 6.577714 4.737176 2.673538 3.847741 6.236965 4.940043 4.448605 6.562999 5.839226 7.477713 4.473682 5.999815 6.092814 6.716506 4.985618 2.475835 0.000000 2.425191 5.701566 12.096683 2.772055 6.690539 3.067239 2.209221 3.888798 4.288347 5.137766 2.909054 5.044181 4.032071 1.099214 5.226941 6.516993 6.308822 8.026515 10.136752 8.782354 8.813031 10.717142 10.157915 11.097252 2.617024 3.103296 4.202026 3.909099 4.865985 2.446658 4.458047 0.000000 2.427936 5.461827 13.553449 3.475752 8.118987 4.233910 2.192795 4.414454 5.591236 6.591662 4.124051 6.514737 5.379010 1.101256 5.566298 7.998685 7.811488 9.475771 11.705385 10.358670 10.116670 12.174012 11.483568 12.748675 2.455894 2.546249 5.046134 4.093932 6.060413 3.366594 5.706785 1.813362 0.000000 5.704979 2.424581 12.600434 2.773638 7.301193 3.056952 3.890949 2.210159 2.889833 4.001864 4.278756 4.999612 5.076824 5.228333 1.099121 4.589512 6.281200 8.577130 10.539694 9.187617 9.494251 11.231098 10.797456 11.389778 4.204550 3.910091 2.618717 3.102931 2.424669 4.875199 6.076676 5.542015 6.067646 0.000000 5.462702 2.427915 14.186010 3.475484 8.878865 4.229878 4.413908 2.192896 4.119280 5.363289 5.587610 6.487089 6.542240 5.565251 1.101291 5.790829 7.807360 10.160740 12.031910 10.670611 11.154949 12.817795 12.456098 12.776394 5.046082 4.092486 2.457208 2.544071 3.355139 6.072632 7.569065 6.065496 6.385106 1.813608 0.000000 7.449807 6.530582 9.816966 4.919566 5.413419 4.031690 6.353742 4.812956 2.600123 2.174598 4.848841 3.491451 4.625602 7.078332 4.838313 1.103186 4.097092 6.297951 7.535165 6.308753 7.557563 8.560756 8.605871 7.999001 6.661432 6.953505 4.169345 5.828650 2.271380 5.925614 5.590885 6.722600 8.125048 4.141065 5.098443 0.000000 8.501405 7.258633 8.345779 5.684243 4.248198 4.528564 6.986359 5.925125 3.265471 2.189104 4.899351 2.918489 4.250327 7.769973 5.839467 1.106046 3.003415 4.961935 6.199927 5.031251 6.126198 7.106391 7.110563 6.795990 7.019519 7.688818 5.511162 7.007131 3.441266 5.971016 5.004907 7.321671 8.727208 4.939867 6.289617 1.781901 0.000000 7.955807 7.867304 8.302485 5.686585 4.266347 4.529176 6.989667 5.931487 3.265707 2.188878 4.898695 2.920867 4.251190 7.452254 6.250503 1.106223 3.010335 4.949997 5.943810 4.740175 6.311813 7.069549 7.260471 6.336570 7.197683 7.784978 5.283626 6.915995 3.440611 5.969612 5.006032 6.849726 8.461864 5.580011 6.655575 1.781487 1.780375 0.000000 8.831025 8.578616 6.262351 6.347269 2.115435 4.963980 7.377585 7.045143 4.131437 2.729254 4.665325 2.198295 3.478139 7.843799 7.326503 2.593158 1.108915 2.643606 4.052789 2.746334 3.941520 4.938729 4.933606 4.889109 7.230824 8.300664 6.707751 8.063456 4.802732 5.600884 3.771411 7.133908 8.681447 6.520967 7.990904 3.686385 2.397797 2.408937 0.000000 10.236805 10.766226 4.583009 8.229072 2.765979 6.851674 9.142776 8.996538 6.138018 4.790490 6.349255 4.081398 5.058597 9.313592 9.471298 4.559991 2.778536 2.187353 2.164317 1.096668 3.447501 3.399841 3.922133 2.772007 9.004656 10.149751 8.561480 9.939617 6.809624 7.137271 4.985721 8.430730 10.089845 8.744106 10.117630 5.569021 4.478816 3.892991 2.329108 0.000000 10.772761 10.650945 4.601334 8.539271 2.610580 7.255909 8.929719 9.724281 7.220809 6.171558 6.144819 4.839949 4.862202 9.231144 10.045913 6.750272 3.833798 2.168401 3.955890 3.438727 1.093684 3.420626 2.184446 5.470195 8.291006 9.906231 9.787531 10.612004 8.207930 6.440736 4.072775 8.480717 9.638435 9.279483 10.979023 7.828735 6.428751 6.755450 4.402020 4.341427 0.000000 13.149731 13.089511 2.636481 10.973639 4.614159 9.644237 11.433611 12.097077 9.438262 8.238493 8.599028 7.008994 7.261420 11.679014 12.392681 8.496171 5.739913 3.458655 3.461730 3.919454 2.190124 2.167404 1.093832 4.714827 10.827656 12.424080 12.058763 13.016641 10.356452 8.941154 6.518011 10.867267 12.097274 11.571988 13.269096 9.585684 8.053010 8.299417 5.939657 5.015377 2.547702 0.000000 12.396582 13.029313 3.944457 10.528827 5.073996 9.173873 11.493921 11.187539 8.345186 6.994904 8.745027 6.457194 7.472089 11.605971 11.635782 6.441074 5.163564 4.101051 2.169184 2.675541 4.897509 3.459869 4.652623 1.102822 11.402671 12.493653 10.640989 12.125526 8.881293 9.534011 7.368993 10.690069 12.396712 10.893989 12.182348 7.305826 6.267363 5.608810 4.527190 2.417770 5.968464 5.599773 0.000000 13.786646 13.968137 2.837683 11.681681 5.762023 10.292282 12.621243 12.382449 9.478850 8.079946 9.783843 7.453878 8.440982 12.847695 12.686610 7.512889 6.040175 4.534428 2.174879 3.302614 4.890034 2.872014 4.217485 1.105371 12.411932 13.608556 11.919242 13.369816 10.044616 10.543211 8.233182 11.964288 13.596208 11.852228 13.262408 8.406199 7.106390 6.835186 5.409833 3.553171 5.968383 4.950451 1.789884 0.000000 13.447759 14.288183 2.833941 11.697993 5.743398 10.328709 12.521275 12.499175 9.665507 8.325021 9.697700 7.559489 8.367554 12.538163 13.005742 7.972070 6.198405 4.526008 2.174964 3.299778 4.866958 2.867356 4.199611 1.105294 12.332180 13.563593 12.027114 13.411901 10.314223 10.356397 8.044072 11.571237 13.228056 12.269591 13.633025 8.907359 7.782183 7.195732 5.784078 3.536011 5.937404 4.928340 1.789805 1.772956 0.000000 0.4361005 0.0571238 0.0551465 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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 94093 LenC2= 14283 LenP2D= 43232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 270 270 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1864.31653702505 -1864.42055570601 -0.104018680965 -1864.58021107916 -0.159655373146 -1863.61488324571 0.965327833447 -1864.53344456594 -0.918561320226 -1864.65931392306 -0.125869357124 -1864.66157271397 -0.002258790913 -1864.66173820250 -0.000165488525 -1864.66184628016 -0.000108077664 -1864.66185241324 -0.000006133080 -1864.66199888391 -0.000146470668 -1864.66200646717 -0.000007583258 -1864.66200460543 0.000001861735 -1864.66200681366 -0.000002208225 -1864.66200687867 -0.000000065015 -1864.66200687992 -0.000000001243 -1864.66200688000 -0.000000000081 -1864.66200687995 0.000000000047 -1864.66200688 18 1.858268834059e+03 -8.648117612546e+03 2.794720260886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.39949141e-01 -5.91789281e-02 8.29392915e-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 44 45 17 17 9 7 7 6 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 1 1 1 0.027398108 -0.017330632 0.019562138 0.024818099 0.014289421 -0.024987344 -0.060810837 -0.001998650 0.000233221 0.016469589 -0.000707006 -0.001903089 -0.014856584 0.004098948 -0.006764265 0.015024548 -0.000760077 -0.001133763 -0.005403589 0.009494516 -0.004021748 -0.005396751 -0.009231707 0.004688057 0.000348374 -0.000677535 -0.002762068 0.002205593 -0.000595539 0.005677429 0.000449454 0.000014328 -0.002222134 -0.009839783 -0.001037158 0.000407912 -0.005542763 -0.002553596 -0.011404575 -0.025176787 0.003983839 -0.022585778 -0.020585652 -0.001272536 0.027099014 -0.004375332 0.004153030 0.010568099 0.015652789 -0.001868876 0.004265164 0.021091913 -0.000756306 -0.002990081 0.001277450 0.001034939 0.000396602 0.001922659 0.001809998 0.000292402 0.003110703 0.002591569 -0.004594992 0.044748921 0.000249335 0.000965908 -0.000664503 0.004797376 -0.002451664 -0.009820183 -0.007538673 0.005142665 0.003628404 -0.002783057 0.005582840 -0.008379381 -0.004690016 0.001833046 0.002478819 0.002320124 -0.006059138 -0.008104896 0.005638780 0.000005518 0.001364314 0.002373045 0.004223929 0.001249187 -0.002363602 -0.004188766 -0.001374386 0.000697140 0.002451669 0.003217216 0.004508546 -0.001652459 0.000630451 0.001376396 0.001687680 0.003004948 -0.004808643 0.001112283 0.000245764 -0.001361427 -0.001607569 0.004237804 -0.000116661 0.000459568 -0.003617595 0.002412936 0.000525193 -0.003710767 -0.002054247 0.002368454 -0.006296022 0.001559345 0.000291715 0.002651472 -0.003627328 0.002148313 0.002700436 0.000522054 -0.001249073 -0.003678182 0.000993518 -0.000537841 0.004330140 -0.000634715 0.000735678 -0.003382072 0.001197174 0.001721141 -0.003241089 -0.001348369 -0.001329292 0.060810837 0.010195486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1864.68286786392 -1864.68288867451 -0.000020810598 -1864.68288849177 0.000000182747 -1864.68288875502 -0.000000263249 -1864.68288877810 -0.000000023089 -1864.68288878608 -0.000000007980 -1864.68288878626 -0.000000000173 -1864.68288878630 -0.000000000040 -1864.68288878634 -0.000000000045 -1864.68288879 9 1.857300310308e+03 -8.610283841662e+03 2.776361806518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697447 -100.696787 -24.265026 -14.043065 -13.992519 -9.978103 -9.970271 -9.969324 -9.963514 -9.960924 -9.960203 -9.940418 -9.937536 -9.927966 -9.924828 -9.912120 -9.909151 -9.908949 -9.908846 -9.908659 -9.907132 -9.906255 -9.902621 -9.895610 -9.176125 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16.521361 16.521696 16.552375 16.563464 16.538948 16.515901 34.749480 34.773466 57.409855 57.410614 57.408606 57.407366 57.410009 57.411690 57.409339 57.380408 57.403936 57.384961 57.398958 57.405742 57.392199 57.388515 57.394895 57.394638 57.401130 57.383706 57.385868 80.070274 80.066999 135.434811 561.679839 561.746819 1.857300310308D+03 PT5278.400S 2018-02-14T05:29:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl F N N C 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 H H H -0.012699 -0.011391 -0.171134 -0.153354 -0.100347 0.511036 -0.428911 -0.431766 -0.626546 0.371777 -0.397540 0.286548 -0.409950 -0.588579 -0.588353 -0.850999 -0.407061 0.291548 0.320981 -0.536823 -0.372128 0.182815 -0.361688 -0.808889 0.232552 0.282228 0.231241 0.284239 0.233671 0.231004 0.272577 0.290558 0.265845 0.291035 0.264586 0.233816 0.241187 0.230619 0.233334 0.257414 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S 0.74383 1.22404 0.97392 1.01240 1.08133 0.92737 1.79523 1.79660 1.79560 0.22840 0.22823 0.22821 0.82231 0.84007 0.82840 0.83238 0.87456 0.83156 0.74383 1.22404 0.97393 1.01239 1.08154 0.92719 1.79710 1.79729 1.79304 0.22825 0.22817 0.22839 0.84614 0.84875 0.79610 0.86944 0.88731 0.77931 1.13098 0.86134 1.02475 0.91689 1.09656 1.40097 1.41934 0.35033 0.50718 0.49895 1.15909 0.83118 0.80738 0.72436 0.94090 1.21341 0.93995 0.02729 0.43476 0.05658 1.15967 0.83038 0.87432 0.76372 0.95270 0.86184 1.12583 0.00408 0.29228 0.22085 1.17442 0.81405 0.76809 0.31419 0.83169 0.78448 0.94774 -0.10329 0.18197 -0.19654 1.17430 0.81426 0.73412 0.62326 0.93884 0.88336 0.82342 0.23027 0.07089 0.12504 1.17430 0.81426 0.73408 0.62294 0.90835 0.88452 0.85267 0.19862 0.07224 0.15779 1.17428 0.81397 0.74162 0.55875 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0.23080 0.17757 1.17451 0.81387 0.77556 0.36642 0.66175 0.88007 0.94846 0.04076 0.15094 0.01033 1.17434 0.81414 0.75067 0.53277 0.92783 0.81105 0.89424 0.06946 0.22833 0.14170 1.17418 0.81433 0.72330 0.72716 0.92684 0.91953 0.88758 0.21049 0.21986 0.18578 0.51066 0.24903 0.50995 0.21413 0.51081 0.25048 0.50999 0.21230 0.51967 0.25631 0.51872 0.25629 0.51092 0.21311 0.50983 0.19830 0.50927 0.22509 0.51013 0.19686 0.50935 0.22610 0.51268 0.25798 0.50769 0.25540 0.50796 0.25901 0.51715 0.25777 0.51510 0.23971 0.51247 0.23014 0.51007 0.23773 0.51120 0.27001 0.50661 0.25157 0.50656 0.25017 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 44 45 Cl Cl F N N C 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 H H H -0.064443 -0.062214 -0.207289 -0.134891 -0.085667 0.483211 -0.417747 -0.419775 -0.596856 0.346721 -0.375154 0.315731 -0.425642 -0.555229 -0.557334 -0.837626 -0.405845 0.254721 0.320791 -0.510740 -0.364167 0.177331 -0.344529 -0.789059 0.240309 0.275925 0.238713 0.277710 0.224013 0.224984 0.275967 0.291872 0.265639 0.293015 0.264546 0.229334 0.236904 0.233028 0.225078 0.245192 0.257396 0.252198 0.218785 0.241823 0.243272 0.00000 1.23374558e+00 -4.19623892e-03 8.71907117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1359 -0.0107 2.2162 3.8399 -178.9898 -167.7613 -135.3477 1.2877 -4.3046 0.5445 -18.2902 -7.0617 25.3519 1.2877 -4.3046 0.5445 -215.5008 28.7130 16.5808 -175.3148 0.4194 55.0902 -65.5036 13.3959 14.3030 30.6123 -23382.3979 -1738.9598 -1549.4480 -54.5349 -92.2379 -77.5719 -201.1918 11.0407 -172.2823 -4154.2534 -3288.3046 -530.0038 -147.1976 14.8776 -65.8075 0 -1864.6828888 5.101E-9 1.768E-5 -13.5983375,-5.2501891,18.8485267,0.9573815,-3.2003348,0.404852 C01 [X(C19H21Cl2F1N2)] 1.2337456 -0.0041962 0.8719071 @ 0.000009325 0.000000846 -0.000004332 0.000008771 0.000007374 -0.000007889 -0.000028394 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0.000003706 -0.000001077 -0.000005187 -0.000001712 0.000006005 -0.000001166 -0.000008456 0.000015028 -0.000005292 0.000000974 0.000009354 0.000006711 -0.000007367 -0.000013060 -0.000005708 -0.000004110 -0.000002032 -0.000004655 -0.000001923 -0.000021325 -0.000008182 0.000006609 0.000003250 -0.000004442 -0.000006461 0.000012829 -0.000014237 -0.000003025 0.000012161 -0.000004707 -0.000014031 -0.000012248 -0.000007508 0.000000293 0.000001082 0.000000181 -0.000004950 0.000000006 0.000002544 0.000003131 -0.000003525 -0.000012853 0.000006260 -0.000003366 -0.000002616 0.000003323 0.000006278 -0.000011596 346.12110319999977 AuxInfo=1/0/N:16,24,13,21,11,23,14,15,7,8,20,9,17,10,19,12,18,6,22,1,2,3,5,4/E:(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:45ClClFNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;;s18s19;s18;s3s19;s21s22;s19;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000254542 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21Cl2FN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.12110319999977 0 1 AuxInfo=1/0/N:16,24,13,21,11,23,14,15,7,8,20,9,17,10,19,12,18,6,22,1,2,3,5,4/E:(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:45ClClFNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;;s18s19;s18;s3s19;s21s22;s19;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31204.inp" -scrdir="/scratch/" chk=000254542-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 000254542 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 35 35 19 14 14 12 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 1 1 1 34.9688527 34.9688527 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 2 2 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 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 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| 0.000151 0.000048 0.097793 0.025577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.672726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2111.9388575658 298 684 298 96 96 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 45 45 45 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 0 0 346.12110319999977 AuxInfo=1/0/N:16,24,13,21,11,23,14,15,7,8,20,9,17,10,19,12,18,6,22,1,2,3,5,4/E:(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:45ClClFNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;;s18s19;s18;s3s19;s21s22;s19;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.422173 0.000000 14.221960 14.427405 0.000000 3.336183 3.333993 12.136372 0.000000 8.788411 8.956025 5.632417 6.530102 0.000000 4.314582 4.298915 10.743988 1.404019 5.154019 0.000000 2.830920 3.552915 12.811681 1.471434 7.190648 2.505066 0.000000 3.555164 2.830344 13.097655 1.470760 7.584420 2.506361 2.515194 0.000000 5.285781 4.824425 10.253932 2.473575 4.890258 1.431623 3.825659 2.916046 0.000000 6.455468 6.060591 8.910111 3.773385 3.739165 2.492374 4.997429 4.325167 1.409635 0.000000 4.844743 5.265879 9.899603 2.475597 4.277118 1.434375 2.913768 3.828615 2.445265 2.846685 0.000000 6.817279 6.774043 7.898931 4.289210 2.435969 2.885217 5.209254 5.203930 2.454553 1.433144 2.470900 0.000000 6.079807 6.396897 8.503572 3.747199 2.879428 2.458863 4.311485 4.965053 2.797246 2.451180 1.397754 1.424343 0.000000 1.895369 4.969577 12.990859 2.530549 7.486680 3.292503 1.535206 3.481774 4.586920 5.635551 3.400785 5.695084 4.695406 0.000000 4.971874 1.894917 13.435565 2.530666 8.023940 3.285071 3.482247 1.535837 3.389835 4.680958 4.579868 5.664068 5.583779 4.753239 0.000000 7.591434 6.905162 8.778459 4.994491 4.328313 3.865286 6.336545 5.205784 2.523272 1.522304 4.368326 2.583651 3.867430 6.995994 5.347537 0.000000 8.181441 8.136687 6.459463 5.753282 1.317156 4.349295 6.631953 6.641485 3.809648 2.533317 3.797797 1.464496 2.501179 7.043618 7.028424 3.011549 0.000000 10.131891 10.309780 4.216231 7.930253 1.418032 6.544763 8.606231 8.943166 6.173365 4.918043 5.692466 3.746313 4.294809 8.861419 9.344980 5.195307 2.385374 0.000000 12.121370 12.479844 2.425198 10.062548 3.800371 8.664977 10.858855 10.933532 8.063032 6.701328 7.968170 5.805842 6.589431 11.034680 11.332536 6.506471 4.366429 2.484477 0.000000 10.744295 11.108887 3.697126 8.649957 2.510482 7.253208 9.461469 9.527019 6.668245 5.322705 6.581023 4.400999 5.213067 9.660751 9.954331 5.248223 2.976484 1.427987 1.413973 0.000000 11.040950 11.059283 3.704753 8.827874 2.425722 7.482138 9.353745 9.933574 7.267107 6.085968 6.478877 4.827471 5.115259 9.620765 10.280962 6.459093 3.590720 1.422699 2.862517 2.454495 0.000000 12.838469 13.036118 1.416806 10.721641 4.215996 9.330609 11.398053 11.695501 8.866892 7.539373 8.485241 6.493297 7.088638 11.596999 12.049900 7.497828 5.063074 2.799455 1.412991 2.403827 2.417352 0.000000 12.382700 12.422598 2.421553 10.207541 3.726296 8.848707 10.755117 11.283213 8.558358 7.315656 7.872400 6.125217 6.499411 10.992855 11.611433 7.513975 4.794589 2.457127 2.484914 2.826084 1.408300 1.404448 0.000000 12.942028 13.456111 2.856136 10.997441 5.079636 9.614688 11.887418 11.750804 8.875256 7.502103 9.054507 6.802698 7.717993 12.017795 12.167733 7.066079 5.412602 3.886035 1.514933 2.569425 4.376821 2.547736 3.862370 0.000000 3.796894 3.803045 12.385633 2.123715 6.806418 2.704774 1.108656 3.344220 4.092083 5.080168 2.658178 5.049591 3.985625 2.152417 4.016283 6.502146 6.396492 8.212653 10.567614 9.197856 8.818756 10.980676 10.225907 11.698136 0.000000 2.950363 2.928592 13.833558 2.100295 8.204341 3.368948 1.102427 2.553214 4.552253 5.821087 3.944949 6.164806 5.334779 2.170226 3.279041 7.066608 7.602840 9.622330 11.880551 10.479799 10.355971 12.418418 11.761039 12.902702 1.763384 0.000000 3.804949 3.797127 12.843068 2.123621 7.472758 2.713936 3.344389 1.108921 2.673708 4.006344 4.103891 5.056368 5.055619 4.015592 2.153831 4.675484 6.430240 8.772075 10.589183 9.198456 9.875657 11.461611 11.179222 11.285433 4.202997 3.544162 0.000000 2.931479 2.948492 14.053745 2.099835 8.507837 3.372677 2.552807 1.102340 3.950971 5.356047 4.557307 6.167793 5.797668 3.279212 2.169314 6.249871 7.618092 9.881841 11.888864 10.478073 10.854009 12.647603 12.215922 12.701819 3.543560 2.248310 1.763630 0.000000 5.379190 4.566675 11.036771 2.724539 5.842217 2.194906 4.191466 2.567826 1.094125 2.144407 3.447014 3.430769 3.891084 5.014767 2.860953 2.667602 4.674531 7.059432 8.795048 7.429239 8.201398 9.675456 9.451581 9.492307 4.643140 4.714088 2.075799 3.610069 0.000000 4.590538 5.380737 10.429124 2.741549 4.895521 2.206195 2.581911 4.207809 3.451471 3.939537 1.093363 3.445091 2.146821 2.879788 5.025553 5.461452 4.647911 6.283124 8.627013 7.277302 6.906985 9.029863 8.304004 9.778936 2.078144 3.620992 4.662763 4.731895 4.376237 0.000000 6.709286 7.230931 7.957727 4.641032 2.509859 3.455458 4.960253 5.947285 3.891988 3.431457 2.169484 2.158049 1.094992 5.189884 6.577714 4.737176 2.673538 3.847740 6.236965 4.940043 4.448605 6.562999 5.839226 7.477713 4.473682 5.999814 6.092814 6.716505 4.985618 2.475835 0.000000 2.425191 5.701566 12.096683 2.772055 6.690538 3.067239 2.209222 3.888798 4.288347 5.137766 2.909053 5.044182 4.032072 1.099214 5.226941 6.516993 6.308822 8.026515 10.136753 8.782354 8.813031 10.717142 10.157914 11.097252 2.617024 3.103297 4.202026 3.909099 4.865986 2.446659 4.458047 0.000000 2.427936 5.461828 13.553448 3.475752 8.118986 4.233910 2.192795 4.414454 5.591235 6.591661 4.124050 6.514737 5.379009 1.101256 5.566298 7.998686 7.811487 9.475770 11.705385 10.358670 10.116669 12.174011 11.483567 12.748675 2.455894 2.546250 5.046135 4.093932 6.060413 3.366594 5.706785 1.813362 0.000000 5.704979 2.424581 12.600434 2.773637 7.301193 3.056952 3.890948 2.210159 2.889833 4.001863 4.278756 4.999613 5.076824 5.228333 1.099121 4.589512 6.281199 8.577130 10.539694 9.187618 9.494251 11.231098 10.797456 11.389778 4.204550 3.910091 2.618718 3.102931 2.424669 4.875199 6.076676 5.542015 6.067646 0.000000 5.462701 2.427915 14.186009 3.475483 8.878865 4.229877 4.413908 2.192896 4.119279 5.363288 5.587610 6.487089 6.542241 5.565251 1.101291 5.790830 7.807360 10.160740 12.031910 10.670611 11.154949 12.817796 12.456097 12.776394 5.046082 4.092486 2.457208 2.544070 3.355139 6.072632 7.569065 6.065496 6.385105 1.813609 0.000000 7.449807 6.530582 9.816965 4.919566 5.413418 4.031689 6.353741 4.812955 2.600123 2.174597 4.848841 3.491451 4.625601 7.078331 4.838313 1.103186 4.097091 6.297950 7.535165 6.308753 7.557563 8.560756 8.605870 7.999001 6.661432 6.953504 4.169344 5.828649 2.271379 5.925613 5.590884 6.722599 8.125047 4.141065 5.098443 0.000000 8.501405 7.258633 8.345779 5.684243 4.248198 4.528563 6.986358 5.925124 3.265471 2.189104 4.899351 2.918489 4.250327 7.769972 5.839467 1.106045 3.003415 4.961934 6.199927 5.031251 6.126198 7.106392 7.110563 6.795991 7.019519 7.688818 5.511162 7.007131 3.441265 5.971015 5.004907 7.321671 8.727208 4.939866 6.289617 1.781901 0.000000 7.955807 7.867304 8.302485 5.686585 4.266347 4.529176 6.989666 5.931487 3.265707 2.188878 4.898695 2.920867 4.251190 7.452254 6.250503 1.106223 3.010335 4.949996 5.943810 4.740175 6.311813 7.069549 7.260470 6.336570 7.197683 7.784978 5.283626 6.915994 3.440610 5.969612 5.006031 6.849726 8.461863 5.580010 6.655575 1.781487 1.780375 0.000000 8.831026 8.578616 6.262350 6.347269 2.115435 4.963980 7.377585 7.045143 4.131437 2.729254 4.665326 2.198294 3.478138 7.843800 7.326504 2.593158 1.108914 2.643606 4.052789 2.746334 3.941519 4.938729 4.933605 4.889108 7.230824 8.300664 6.707751 8.063456 4.802732 5.600884 3.771411 7.133908 8.681447 6.520968 7.990904 3.686385 2.397798 2.408937 0.000000 10.236805 10.766226 4.583008 8.229072 2.765979 6.851673 9.142775 8.996538 6.138017 4.790490 6.349255 4.081397 5.058596 9.313591 9.471298 4.559990 2.778535 2.187352 2.164318 1.096668 3.447500 3.399841 3.922132 2.772007 9.004656 10.149751 8.561479 9.939616 6.809624 7.137270 4.985720 8.430730 10.089845 8.744106 10.117630 5.569020 4.478816 3.892990 2.329108 0.000000 10.772762 10.650945 4.601333 8.539272 2.610580 7.255909 8.929719 9.724281 7.220809 6.171559 6.144820 4.839949 4.862202 9.231145 10.045914 6.750273 3.833799 2.168401 3.955890 3.438727 1.093684 3.420626 2.184445 5.470194 8.291007 9.906231 9.787531 10.612004 8.207930 6.440736 4.072776 8.480717 9.638435 9.279483 10.979023 7.828735 6.428752 6.755451 4.402019 4.341427 0.000000 13.149730 13.089511 2.636481 10.973639 4.614158 9.644236 11.433610 12.097076 9.438262 8.238493 8.599028 7.008994 7.261419 11.679013 12.392681 8.496170 5.739913 3.458655 3.461730 3.919453 2.190124 2.167404 1.093832 4.714826 10.827656 12.424080 12.058763 13.016640 10.356451 8.941153 6.518011 10.867267 12.097274 11.571987 13.269096 9.585683 8.053010 8.299417 5.939656 5.015377 2.547701 0.000000 12.396582 13.029313 3.944456 10.528827 5.073996 9.173872 11.493920 11.187539 8.345186 6.994904 8.745027 6.457193 7.472088 11.605970 11.635782 6.441073 5.163564 4.101051 2.169183 2.675541 4.897508 3.459869 4.652623 1.102823 11.402671 12.493652 10.640988 12.125525 8.881292 9.534010 7.368993 10.690069 12.396711 10.893989 12.182348 7.305826 6.267363 5.608810 4.527189 2.417770 5.968464 5.599773 0.000000 13.786647 13.968137 2.837682 11.681682 5.762023 10.292282 12.621243 12.382450 9.478850 8.079946 9.783843 7.453877 8.440981 12.847695 12.686611 7.512889 6.040175 4.534428 2.174878 3.302613 4.890033 2.872014 4.217485 1.105372 12.411932 13.608556 11.919242 13.369816 10.044616 10.543211 8.233181 11.964288 13.596208 11.852228 13.262408 8.406199 7.106391 6.835186 5.409833 3.553171 5.968383 4.950451 1.789885 0.000000 13.447759 14.288183 2.833940 11.697993 5.743398 10.328709 12.521275 12.499175 9.665507 8.325021 9.697700 7.559489 8.367554 12.538163 13.005742 7.972069 6.198405 4.526008 2.174964 3.299777 4.866958 2.867357 4.199611 1.105294 12.332180 13.563593 12.027114 13.411900 10.314223 10.356397 8.044072 11.571237 13.228056 12.269590 13.633025 8.907359 7.782183 7.195732 5.784078 3.536012 5.937404 4.928340 1.789805 1.772956 0.000000 C19H21Cl2FN2 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 0 0 346.12110319999977 AuxInfo=1/0/N:16,24,13,21,11,23,14,15,7,8,20,9,17,10,19,12,18,6,22,1,2,3,5,4/E:(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:45ClClFNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;;s18s19;s18;s3s19;s21s22;s19;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4361005 0.0571238 0.0551465 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= 18915 NPrTT= 94093 LenC2= 14283 LenP2D= 43232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 271 271 271 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1864.35702304033 -1864.44835468991 -0.091331649581 -1864.59739323587 -0.149038545954 -1863.56599370160 1.031399534265 -1864.54533829387 -0.979344592271 -1864.67917704404 -0.133838750168 -1864.68237485979 -0.003197815752 -1864.68257386081 -0.000199001019 -1864.68273679676 -0.000162935948 -1864.68274510498 -0.000008308224 -1864.68286904874 -0.000123943755 -1864.68287498374 -0.000005934998 -1864.68287217282 0.000002810913 -1864.68287560633 -0.000003433504 -1864.68287571450 -0.000000108173 -1864.68287571593 -0.000000001427 -1864.68287571595 -0.000000000026 -1864.68287571606 -0.000000000104 -1864.68287572 18 1.857300341432e+03 -8.610283694916e+03 2.776361620203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.75D+03 3.74D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 3.79D+02 3.36D+00. 135 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 9.84D-01 9.90D-02. 135 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 7.51D-04 1.85D-03. 93 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.49D-07 2.15D-05. 11 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.27D-11 2.79D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 4.08D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 647 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 520.577 3.949 175.032 -7.712 -35.163 201.814 914.101 18.623 295.982 -37.884 -99.341 395.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5543.300S 2018-02-14T05:52:24.000+01:00 -100.69747 -100.69675 -24.26503 -14.04309 -13.99252 -9.97811 -9.97027 -9.96931 -9.96353 -9.96093 -9.96020 -9.94042 -9.93755 -9.92797 -9.92484 -9.91212 -9.90916 -9.90895 -9.90886 -9.90867 -9.90713 -9.90626 -9.90262 -9.89561 -9.17614 -9.17543 -7.00178 -7.00106 -6.98847 -6.98805 -6.98776 -6.98734 -1.09138 -0.89189 -0.85107 -0.78898 -0.78443 -0.77909 -0.77024 -0.71558 -0.70973 -0.70505 -0.69569 -0.67316 -0.65182 -0.63182 -0.62574 -0.60382 -0.58750 -0.56848 -0.55051 -0.54632 -0.52058 -0.50176 -0.48504 -0.47702 -0.47017 -0.45131 -0.44603 -0.43553 -0.43228 -0.42460 -0.41080 -0.40584 -0.39582 -0.39435 -0.39185 -0.38605 -0.38457 -0.37845 -0.37253 -0.37103 -0.36951 -0.35840 -0.35721 -0.35133 -0.34794 -0.34431 -0.33937 -0.33449 -0.33350 -0.32806 -0.31557 -0.30248 -0.29770 -0.29519 -0.26842 -0.26701 -0.26260 -0.26174 -0.25337 -0.22799 -0.22657 -0.22240 -0.19225 -0.17407 -0.08512 -0.04794 -0.03971 -0.03922 -0.03410 -0.02020 0.01392 0.05143 0.06248 0.07685 0.07888 0.08168 0.08765 0.09654 0.10131 0.10323 0.10440 0.10552 0.11566 0.11873 0.12105 0.12603 0.13538 0.14005 0.14204 0.14698 0.15447 0.15610 0.15701 0.16328 0.16501 0.16902 0.17889 0.18226 0.18614 0.18868 0.19438 0.20101 0.21355 0.22586 0.22696 0.23676 0.23944 0.24340 0.24527 0.24798 0.25067 0.25651 0.26339 0.26762 0.27791 0.28042 0.28338 0.28575 0.29862 0.30138 0.30669 0.31385 0.31898 0.32167 0.32902 0.33431 0.34516 0.35047 0.35446 0.35794 0.36301 0.36876 0.37026 0.37247 0.37742 0.37856 0.38448 0.39171 0.39304 0.39734 0.40545 0.40686 0.41411 0.41977 0.42654 0.42886 0.43511 0.44224 0.44664 0.45477 0.46843 0.47331 0.47891 0.49425 0.49857 0.50173 0.51117 0.52415 0.52580 0.54417 0.55124 0.56539 0.57810 0.58527 0.59151 0.60107 0.61394 0.62068 0.63183 0.63751 0.64880 0.65432 0.66667 0.68657 0.69077 0.69871 0.72063 0.73098 0.73733 0.75181 0.76789 0.77681 0.78346 0.79094 0.83038 0.85866 0.87261 0.88099 0.88847 0.89392 0.90007 0.91290 0.91708 0.92400 0.93229 0.94974 0.96497 0.96948 0.98099 0.99643 1.00316 1.01896 1.03148 1.05183 1.06691 1.06843 1.07058 1.07949 1.08863 1.09697 1.09899 1.10681 1.12010 1.12257 1.13383 1.13587 1.15929 1.16468 1.18189 1.19238 1.20224 1.21855 1.24303 1.27233 1.29928 1.30611 1.36941 1.37888 1.42669 1.43069 1.48025 1.53618 1.55337 1.94213 5.89648 5.89698 5.90401 5.91253 5.93100 5.93217 8.62611 8.68118 22.27803 22.33787 22.46464 22.47445 22.53049 22.55043 22.57234 22.57430 22.59211 22.61087 22.61662 22.62334 22.63148 22.64318 22.69537 22.69939 22.75681 22.77918 22.80704 31.54208 31.57605 52.99930 217.49630 217.55749 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 44 45 Cl Cl F N N C 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 H H H -0.064534 -0.062268 -0.207293 -0.134780 -0.085678 0.483085 -0.417862 -0.419958 -0.596936 0.346825 -0.374978 0.315592 -0.425642 -0.554982 -0.557168 -0.837636 -0.405681 0.254712 0.320671 -0.510693 -0.364164 0.177345 -0.344488 -0.789044 0.240310 0.275921 0.238725 0.277746 0.224114 0.224907 0.275978 0.291802 0.265605 0.293003 0.264532 0.229331 0.236890 0.233019 0.225009 0.245193 0.257388 0.252189 0.218798 0.241812 0.243280 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 22 23 24 Cl Cl F N N C C C C C C C C C C C C C C C C C C C -0.064534 -0.062268 -0.207293 -0.134780 -0.085678 0.483085 0.098369 0.096513 -0.372822 0.346825 -0.150070 0.315592 -0.149664 0.002426 0.000367 -0.138396 -0.180672 0.254712 0.320671 -0.265500 -0.106776 0.177345 -0.092299 -0.085154 0.00000 -1.23522173e+00 -5.85060916e-01 6.43018222e-01 5.20576927e+02 3.94907020e+00 1.75032246e+02 -7.71240544e+00 -3.51633149e+01 2.01814015e+02 -4.4702 -0.0012 0.0015 0.0022 2.1070 8.9053 15.7372 20.2113 31.3024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3085 20.2054 31.1649 34.1027 41.8563 57.1636 60.6260 74.4161 87.5741 89.1894 120.8802 125.6462 153.3244 159.5522 185.3990 188.3468 196.7149 216.8822 242.0115 246.6320 263.2320 285.2221 336.9634 372.8447 374.1778 383.9029 413.2103 417.5028 442.6921 457.4283 469.6997 483.9061 519.3216 527.8844 545.0036 557.6349 577.8140 587.3716 599.9107 603.0048 607.3453 674.3565 716.6611 735.8898 737.2217 741.9930 807.9976 817.5531 824.3868 843.1116 848.3364 870.2775 877.8244 919.5637 925.0480 937.5200 944.5392 950.2080 966.9681 988.7432 997.3069 1004.3703 1006.3764 1040.9731 1042.0517 1045.8357 1053.7355 1091.3068 1105.4890 1148.6209 1161.7117 1167.7668 1174.6795 1178.9106 1196.6650 1233.3110 1239.2434 1261.2384 1262.9402 1284.1998 1296.6168 1303.0516 1307.0805 1350.1917 1355.0804 1355.3802 1363.9387 1380.7221 1394.8177 1399.8886 1402.3302 1407.2606 1436.9933 1438.4591 1444.4250 1461.1054 1466.1276 1469.4329 1473.3044 1481.6405 1488.4016 1493.4350 1517.8480 1548.4710 1573.9375 1597.9814 1607.4072 1629.2301 2968.9727 2978.7917 2980.1459 2984.4374 2986.3644 3055.0808 3055.8153 3055.9237 3065.7520 3074.7161 3080.8247 3082.4602 3094.7914 3128.7772 3143.0666 3143.3575 3145.3665 3149.3179 3159.1426 3166.1830 3179.8603 7.4363 5.2380 8.2596 7.1853 8.9057 1.0513 5.0136 6.0331 5.6742 4.7135 4.7583 3.4265 1.9824 1.7570 3.9347 3.3788 3.0354 3.8829 3.4909 4.8777 4.2042 3.5707 4.1243 4.5408 3.1490 3.8702 3.3405 4.2512 2.9330 2.9068 3.6380 3.4074 3.1103 4.1502 3.3474 4.5408 4.5927 3.4907 4.6243 3.2775 3.9020 4.7781 3.3800 6.0131 4.9913 3.2450 3.1215 1.4151 1.4357 2.8232 1.5728 1.8206 1.6518 2.0003 2.5533 2.6359 1.4873 2.2047 1.5234 1.4006 1.6186 1.6105 1.8834 1.7827 2.3077 1.5069 1.6108 2.0461 2.2564 1.7466 1.1730 1.4821 2.3105 1.8103 1.4324 2.7213 1.4695 1.4953 1.5520 1.5064 1.5140 1.4374 1.1920 1.6039 1.5022 2.4138 3.6017 1.8663 2.1076 1.5060 1.3155 2.4664 1.3007 1.0984 1.8100 1.0447 1.2067 1.5063 1.0495 1.4551 1.4915 1.2566 2.5177 7.3049 5.7241 7.9047 6.1456 6.4269 1.0797 1.0424 1.0681 1.0682 1.0368 1.0581 1.0582 1.0975 1.0974 1.0937 1.0933 1.0985 1.0998 1.0909 1.1009 1.1033 1.1013 1.0911 1.0883 1.0954 1.0977 0.0010 0.0013 0.0047 0.0049 0.0092 0.0020 0.0109 0.0197 0.0256 0.0221 0.0410 0.0319 0.0275 0.0264 0.0797 0.0706 0.0692 0.1076 0.1205 0.1748 0.1716 0.1711 0.2759 0.3719 0.2598 0.3361 0.3360 0.4366 0.3387 0.3584 0.4729 0.4701 0.4942 0.6814 0.5858 0.8319 0.9034 0.7096 0.9805 0.7021 0.8480 1.2802 1.0228 1.9186 1.5983 1.0526 1.2007 0.5573 0.5749 1.1824 0.6669 0.8124 0.7499 0.9965 1.2873 1.3650 0.7818 1.1728 0.8392 0.8067 0.9485 0.9572 1.1238 1.1382 1.4764 0.9711 1.0538 1.4357 1.6247 1.3576 0.9327 1.1908 1.8784 1.4824 1.2085 2.4388 1.3296 1.4014 1.4585 1.4637 1.4997 1.4380 1.1999 1.7228 1.6252 2.6126 3.9477 2.0963 2.4158 1.7388 1.5242 2.8778 1.5825 1.3391 2.2249 1.3140 1.5283 1.9163 1.3423 1.8821 1.9467 1.6513 3.4175 10.3197 8.3547 11.8926 9.3555 10.0511 5.6077 5.4494 5.5889 5.6056 5.4479 5.8188 5.8220 6.0384 6.0771 6.0918 6.1139 6.1496 6.2062 6.2919 6.4076 6.4230 6.4197 6.3759 6.3992 6.4699 6.5395 0.0427 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