Gaussian 16 GINC-BERON07 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 102 103 427 (5D, 7F) def2SVP 108 108 C1[X(C12H13BF6IN4O)] C1[X(C12H13BF6IN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 467.8604891999999 0 2 AuxInfo=1/0/N:2,3,12,10,11,1,32,31,13,36,37,38,33,34,35,16,6,8,30,29,14;17,21,25,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(17,18)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.4,19.2,20.2,21.1;4.3/rA:38nC3C3C3HHNHNHC3C3C3B4O1C3ICHHHCHHHCHHHN2N2CCFFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s13;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s11s13;s10s13;s11;s10;s31;s31;s31;s32;s32;s32;/rC:-.1536,-.2852,1.7681;.0147,.9989,3.6241;-1.2845,.6245,3.5047;.3706,1.751,4.2968;-2.0915,1.042,4.0698;.8623,.2506,2.6831;1.3647,-.4868,3.1345;-1.4352,-.4123,2.4729;-2.2319,-.2612,1.8878;2.5502,-.3308,-.3183;.7266,1.4367,-1.0471;2.1995,1.0638,-.8479;.1031,-.6733,.1851;3.1092,1.8872,-1.1271;-3.8551,1.0928,-.2393;-1.2509,-2.3155,-.4098;-3.6491,.9293,-1.7566;-3.6621,1.8916,-2.2241;-2.7068,.4565,-1.9397;-4.4352,.326,-2.1603;-4.5482,-.0204,.5681;-5.064,.4109,1.4004;-5.2481,-.5326,-.0586;-3.8142,-.7131,.9234;-3.3681,2.3697,.4707;-3.9971,2.5717,1.3124;-2.3607,2.2306,.8035;-3.4081,3.1939,-.2105;-.2026,.6033,-.7073;1.6073,-1.151,.0161;.353,2.8001,-1.658;4.0242,-.7582,-.1906;-.81,2.6867,-2.3342;1.3281,3.197,-2.5031;.2133,3.7118,-.6722;4.7586,-.128,-1.132;4.1221,-2.0936,-.3629;4.4841,-.4276,1.0348; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=9_p_tBuI.log chk=9_p_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 14 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 1 1 2 1 2 1 0 0 0 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 2 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 2 3 3 6 8 9 10 10 10 11 11 11 12 13 13 13 15 15 15 17 17 17 21 21 21 25 25 25 31 31 31 32 32 32 6 8 13 3 4 6 5 8 7 9 24 12 30 32 12 29 31 14 16 29 30 17 21 25 18 19 20 22 23 24 26 27 28 33 34 35 36 37 38 1.4684 1.4681 1.65 1.3573 1.07 1.471 1.07 1.4705 1.0 1.0 1.9073 1.5324 1.2937 1.54 1.5324 1.2937 1.54 1.2584 2.21 1.5872 1.5872 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.35 1.35 1.35 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 8 12 12 30 12 12 29 10 10 11 1 1 1 16 16 29 17 17 21 15 15 15 18 18 19 15 15 15 22 22 23 9 15 15 15 26 26 27 11 10 11 11 11 33 33 34 10 10 10 36 36 37 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 24 25 25 25 25 25 25 29 30 31 31 31 31 31 31 32 32 32 32 32 32 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 24 30 32 32 29 31 31 11 14 14 16 29 30 29 30 30 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 21 26 27 28 27 28 28 13 13 33 34 35 34 35 35 36 37 38 37 38 38 109.6592 125.1694 125.1695 124.5798 110.7922 124.6161 124.6006 110.7502 124.6375 100.6926 111.0822 112.0797 100.7389 113.6734 112.6849 157.074 119.9667 120.0134 120.0192 119.9667 120.0134 120.0192 119.1003 120.4483 120.4483 109.7387 108.6811 108.6811 109.165 109.165 111.3928 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 125.7086 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 121.8336 121.8336 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 3 8 30 30 32 32 12 32 12 12 12 30 30 30 29 29 31 31 12 31 12 12 12 29 29 29 1 16 30 1 16 29 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 15 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 9 9 24 12 12 12 12 30 30 32 32 32 32 32 32 12 12 12 12 29 29 31 31 31 31 31 31 29 29 29 30 30 30 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 24 24 24 2 7 2 7 3 9 3 9 16 29 30 16 29 30 5 8 5 8 1 7 1 7 1 9 1 9 24 24 21 11 14 11 14 13 13 36 37 38 36 37 38 10 14 10 14 13 13 33 34 35 33 34 35 11 11 11 10 10 10 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 9 9 9 -26.4497 92.4169 153.0643 -88.0692 26.4926 147.2732 -153.0214 -32.2407 150.28 -90.4123 30.9723 -30.28 89.0277 -149.5877 0.0541 178.8519 -178.7424 0.0553 15.8929 -102.247 -162.903 78.957 -15.9837 -137.4651 162.8135 41.3321 111.7509 -134.435 162.1996 -3.396 177.246 176.3037 -3.0543 -12.9074 167.3929 -29.8498 -149.8498 90.1502 149.8498 29.8498 -90.1502 3.396 -177.246 -176.3037 3.0543 12.9074 -167.3929 149.8498 29.8498 -90.1502 -29.8498 -149.8498 90.1502 93.0876 -147.2463 -26.6209 -93.0876 147.2463 26.6209 150.0 -90.0 30.0 -30.0 90.0 -150.0 -150.0 -30.0 90.0 30.0 150.0 -90.0 150.0 -90.0 30.0 -30.0 90.0 -150.0 51.7338 -68.2662 171.7338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 453 A 427 A 758 453 2713.8388816042 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 49 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00178 0.00190 0.00220 0.00299 0.00379 0.00506 0.00528 0.00674 0.00846 0.00912 0.01045 0.01078 0.01324 0.01548 0.01734 0.01921 0.02010 0.02110 0.03279 0.04316 0.04483 0.05243 0.05660 0.06146 0.06392 0.06635 0.06780 0.06899 0.07044 0.07118 0.09324 0.09501 0.10338 0.10800 0.10899 0.11004 0.11217 0.11619 0.12176 0.14032 0.15140 0.15526 0.15762 0.15917 0.15977 0.16011 0.16089 0.16117 0.16472 0.18014 0.19545 0.20454 0.20842 0.21850 0.22232 0.22806 0.23415 0.23902 0.24461 0.24575 0.24779 0.24920 0.25048 0.25066 0.25197 0.25340 0.25581 0.25629 0.26478 0.27956 0.28370 0.28534 0.28636 0.28832 0.29194 0.29682 0.32074 0.32373 0.33714 0.35023 0.36187 0.36533 0.36888 0.37054 0.37160 0.37217 0.37238 0.37256 0.37336 0.37516 0.37714 0.38372 0.42000 0.46266 0.47528 0.53570 0.53759 0.54773 0.54913 0.55133 0.55447 0.58000 0.59173 0.65687 0.72086 0.83896 1.79172 -2.11105972e-08 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 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 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 2.52846 2.52150 3.03904 2.57373 2.05045 2.60046 2.05082 2.60144 1.92405 1.96100 5.30395 2.85605 2.38676 2.89127 2.85985 2.38833 2.89248 2.27655 4.32410 2.84046 2.84866 2.82661 2.83100 2.82938 2.09619 2.07807 2.08104 2.08324 2.09591 2.08257 2.08236 2.07845 2.09554 2.51656 2.51272 2.52062 2.51317 2.51120 2.52256 1.85160 2.14806 2.28273 2.28732 1.84998 2.14588 2.28495 1.86128 2.13695 1.93371 2.10087 2.24853 1.92812 2.15967 2.19518 2.19818 2.15589 2.03491 2.09223 2.16380 2.02234 2.09703 1.99155 2.14550 2.14558 1.83796 1.96011 1.85712 1.85509 1.86489 2.07315 2.06668 2.05934 2.07111 1.92719 1.94114 1.95670 1.87441 1.86632 1.89463 1.95889 1.93375 1.95379 1.85552 1.90013 1.85633 1.23408 1.95866 1.93855 1.93220 1.90732 1.86282 1.86018 2.06730 2.07537 1.93960 1.93791 1.93318 1.88014 1.87823 1.89259 1.93980 1.93492 1.92989 1.88637 1.89088 1.88006 0.01327 -3.14041 -3.08965 0.03985 -0.01268 -3.13307 3.08610 -0.03428 1.67942 -2.59224 -0.29622 -1.41309 0.59844 2.89446 -0.00159 3.13825 -3.13903 0.00082 -0.00882 -3.13702 3.13651 0.00831 0.00744 3.12730 -3.13572 -0.01586 2.42594 -0.69116 2.35458 0.18520 -2.99109 -2.93716 0.16974 0.00508 3.12683 -1.13639 3.04836 0.96437 2.02370 -0.07474 -2.15873 -0.16170 3.01459 2.97369 -0.13321 -0.04866 3.09939 -3.10119 1.08956 -1.01429 0.03446 -2.05798 2.12135 2.43164 -1.85043 0.24985 -2.45914 1.86700 -0.22827 1.34805 -2.85595 -0.73106 -1.35457 0.72461 2.84951 2.90655 -1.30533 0.76365 -0.67701 1.39430 -2.81991 -2.91191 -0.77106 1.29193 0.66979 2.81063 -1.40955 0.70596 -1.46995 2.82031 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00003 -0.00003 0.00001 0.00000 0.00005 0.00002 0.00007 0.00006 0.00004 0.00005 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00006 0.00000 -0.00005 0.00001 -0.00004 -0.00020 -0.00014 -0.00023 0.00012 0.00016 0.00010 0.00014 -0.00003 -0.00001 -0.00010 -0.00009 -0.00009 -0.00012 -0.00011 -0.00012 -0.00016 -0.00019 -0.00004 -0.00008 0.00009 -0.00002 0.00022 0.00021 0.00022 0.00032 0.00032 0.00033 0.00001 0.00001 0.00001 -0.00007 -0.00007 -0.00004 0.00029 0.00029 0.00030 0.00027 0.00027 0.00028 -0.00045 -0.00045 -0.00044 -0.00043 -0.00044 -0.00042 0.00002 0.00000 0.00006 -0.00002 -0.00004 0.00002 0.00037 0.00042 0.00037 2.52845 2.52149 3.03904 2.57373 2.05045 2.60045 2.05082 2.60143 1.92405 1.96103 5.30346 2.85605 2.38675 2.89127 2.85984 2.38833 2.89247 2.27655 4.32410 2.84048 2.84866 2.82660 2.83098 2.82938 2.09620 2.07808 2.08104 2.08324 2.09591 2.08255 2.08238 2.07844 2.09555 2.51656 2.51273 2.52061 2.51317 2.51120 2.52255 1.85160 2.14803 2.28276 2.28732 1.84998 2.14588 2.28497 1.86127 2.13694 1.93371 2.10084 2.24856 1.92812 2.15962 2.19523 2.19811 2.15587 2.03492 2.09223 2.16380 2.02233 2.09704 1.99154 2.14550 2.14559 1.83795 1.96016 1.85709 1.85506 1.86491 2.07314 2.06675 2.05931 2.07108 1.92720 1.94111 1.95672 1.87442 1.86630 1.89464 1.95888 1.93377 1.95369 1.85551 1.90018 1.85638 1.23388 1.95866 1.93855 1.93220 1.90731 1.86279 1.86023 2.06729 2.07538 1.93959 1.93790 1.93315 1.88016 1.87825 1.89260 1.93980 1.93492 1.92989 1.88637 1.89088 1.88006 0.01327 -3.14038 -3.08967 0.03986 -0.01268 -3.13302 3.08612 -0.03421 1.67947 -2.59220 -0.29617 -1.41306 0.59846 2.89448 -0.00158 3.13828 -3.13905 0.00081 -0.00881 -3.13705 3.13649 0.00825 0.00744 3.12724 -3.13570 -0.01590 2.42574 -0.69131 2.35436 0.18532 -2.99093 -2.93706 0.16988 0.00505 3.12683 -1.13649 3.04827 0.96427 2.02358 -0.07485 -2.15885 -0.16186 3.01439 2.97364 -0.13329 -0.04857 3.09937 -3.10097 1.08977 -1.01407 0.03478 -2.05766 2.12168 2.43165 -1.85042 0.24986 -2.45921 1.86694 -0.22831 1.34834 -2.85567 -0.73076 -1.35430 0.72488 2.84979 2.90610 -1.30579 0.76322 -0.67744 1.39386 -2.82032 -2.91189 -0.77106 1.29199 0.66977 2.81060 -1.40953 0.70633 -1.46954 2.82068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001445 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.026852e-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 1 1 1 2 2 2 3 3 6 8 9 10 10 10 11 11 11 12 13 13 13 15 15 15 17 17 17 21 21 21 25 25 25 31 31 31 32 32 32 6 8 13 3 4 6 5 8 7 9 24 12 30 32 12 29 31 14 16 29 30 17 21 25 18 19 20 22 23 24 26 27 28 33 34 35 36 37 38 1.338 1.3343 1.6082 1.362 1.085 1.3761 1.0852 1.3766 1.0182 1.0377 2.8067 1.5114 1.263 1.53 1.5134 1.2639 1.5306 1.2047 2.2882 1.5031 1.5074 1.4958 1.4981 1.4972 1.1093 1.0997 1.1012 1.1024 1.1091 1.102 1.1019 1.0999 1.1089 1.3317 1.3297 1.3339 1.3299 1.3289 1.3349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 8 12 12 30 12 12 29 10 10 11 1 1 1 16 16 29 17 17 21 15 15 15 18 18 19 15 15 15 22 22 23 9 15 15 15 26 26 27 11 10 11 11 11 33 33 34 10 10 10 36 36 37 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 24 25 25 25 25 25 25 29 30 31 31 31 31 31 31 32 32 32 32 32 32 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 24 30 32 32 29 31 31 11 14 14 16 29 30 29 30 30 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 21 26 27 28 27 28 28 13 13 33 34 35 34 35 35 36 37 38 37 38 38 106.0886 123.0748 130.791 131.0536 105.9959 122.95 130.9182 106.6434 122.4383 110.7935 120.3711 128.831 110.4729 123.7402 125.7746 125.9467 123.5231 116.5919 119.8759 123.9765 115.8718 120.1508 114.1072 122.9284 122.9329 105.3074 112.3061 106.4049 106.2886 106.8503 118.7828 118.4123 117.9916 118.6657 110.4201 111.2193 112.1106 107.3959 106.9325 108.5542 112.2363 110.7955 111.9437 106.3133 108.8695 106.3598 70.7078 112.2228 111.0709 110.7071 109.2813 106.7318 106.5802 118.4477 118.9102 111.131 111.0343 110.7628 107.7239 107.6148 108.4372 111.1425 110.863 110.5744 108.0811 108.3392 107.7196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 3 8 30 30 32 32 12 32 12 12 12 30 30 30 29 29 31 31 12 31 12 12 12 29 29 29 1 16 30 1 16 29 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 15 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 9 9 24 12 12 12 12 30 30 32 32 32 32 32 32 12 12 12 12 29 29 31 31 31 31 31 31 29 29 29 30 30 30 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 24 24 2 7 2 7 3 9 3 9 16 29 30 16 29 30 5 8 5 8 1 7 1 7 1 9 1 9 24 24 21 11 14 11 14 13 13 36 37 38 36 37 38 10 14 10 14 13 13 33 34 35 33 34 35 11 11 11 10 10 10 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 9 9 0.7606 -179.9323 -177.0236 2.2835 -0.7268 -179.5118 176.8206 -1.9644 96.2234 -148.5245 -16.9722 -80.9641 34.288 165.8404 -0.0914 179.8087 -179.8533 0.0467 -0.5053 -179.7379 179.7086 0.476 0.4262 179.1809 -179.6633 -0.9086 138.9962 -39.6007 134.9077 10.6111 -171.3767 -168.2867 9.7256 0.2912 179.1544 -65.1102 174.6581 55.254 115.9496 -4.2822 -123.6862 -9.2648 172.7231 170.3797 -7.6325 -2.7881 177.5819 -177.6849 62.4274 -58.1146 1.9741 -117.9136 121.5444 139.3226 -106.0219 14.3155 -140.8981 106.9714 -13.0788 77.2373 -163.6341 -41.8864 -77.6112 41.5173 163.2651 166.5331 -74.79 43.7541 -38.7896 79.8872 -161.5687 -166.8401 -44.1788 74.0222 38.3761 161.0375 -80.7615 40.4483 -84.2221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0333627755 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 0 467.8604891999999 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3.527671 2.650036 5.075309 1.331707 6.241126 0.000000 5.890257 8.059919 7.712817 9.062236 8.423590 7.016941 7.156837 6.382509 5.988528 4.432781 2.360483 2.991590 4.573115 2.904288 5.924211 5.349717 5.241947 5.442963 4.190010 5.886140 7.417044 7.967998 7.862136 7.840019 5.496395 6.295385 4.510290 5.666658 3.314865 5.028144 1.329672 5.517664 2.149326 0.000000 5.570412 7.465310 7.149409 8.394688 7.813983 6.552667 6.729713 5.981313 5.690201 4.290613 2.359987 2.951562 4.613356 2.934134 5.794310 6.183409 5.660172 6.003743 4.723236 6.483575 7.247084 7.516543 7.757490 7.867433 4.904259 5.395347 3.837265 5.114550 3.337167 4.927112 1.333853 5.266284 2.151204 2.160796 0.000000 5.792582 7.268190 7.897554 7.799623 8.965445 5.917929 5.222988 7.075502 7.518202 2.361647 4.470821 3.028156 4.590967 2.955508 8.817594 5.418008 8.431728 9.227049 7.462057 8.551025 10.034518 10.276805 10.939776 10.080941 8.681387 9.018217 7.713367 9.451675 5.066850 3.300026 5.549238 1.329910 6.735395 5.612116 5.761211 0.000000 4.799384 5.720870 6.606258 6.049628 7.677012 4.480239 3.610998 6.102844 6.790826 2.356892 4.879500 3.727128 4.143572 4.185294 8.423066 5.320381 8.334379 9.289399 7.527192 8.385045 9.437386 9.488688 10.450560 9.433401 8.325385 8.433356 7.488123 9.250174 5.059349 2.637908 6.226065 1.328867 7.214505 6.697894 6.394362 2.152102 0.000000 5.467690 6.696111 7.326371 7.170217 8.337387 5.488647 4.873218 6.637252 7.127039 2.357598 4.268750 2.936348 4.609831 2.922805 8.466061 6.221592 8.423542 9.252202 7.501532 8.738810 9.663828 9.706396 10.581334 9.891289 8.023248 8.146499 7.044979 8.790511 4.906958 3.344722 5.242349 1.334882 6.391899 5.703955 5.023987 2.160491 2.151183 0.000000 C12H13BF6IN4O(2) 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 0 467.8604891999999 AuxInfo=1/0/N:2,3,12,10,11,1,32,31,13,36,37,38,33,34,35,16,6,8,30,29,14;17,21,25,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(17,18)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.4,19.2,20.2,21.1;4.3/rA:38nC3C3C3HHNHNHC3C3C3B4O1C3ICHHHCHHHCHHHN2N2CCFFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s13;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s11s13;s10s13;s11;s10;s31;s31;s31;s32;s32;s32;/rC:-.972,-1.4398,1.0214;-1.7063,-3.0575,2.3761;-2.7365,-2.1956,2.1509;-1.6521,-3.9634,2.9709;-3.7605,-2.2023,2.5105;-.6342,-2.5592,1.6719;.3092,-2.9344,1.595;-2.2521,-1.2105,1.3203;-2.7951,-.4069,.9512;2.3797,-.3252,.3973;.7782,1.6127,.0469;2.2176,1.1498,.1103;.0381,-.6498,.051;3.1526,1.8984,-.0192;-3.9992,1.0706,.4482;-.4491,-1.3892,-2.059;-3.5649,1.2635,-.9701;-4.1101,2.1132,-1.4296;-2.4907,1.4912,-1.03;-3.7703,.3773,-1.5907;-5.313,.3985,.7062;-5.4267,.0955,1.76;-6.1561,1.0848,.4866;-5.4567,-.4853,.0637;-3.4555,2.0061,1.483;-3.6432,1.6482,2.5082;-2.3757,2.1637,1.3454;-3.9339,3.0031,1.4004;-.2155,.8317,.0476;1.4221,-1.1485,.38;.5656,3.1273,-.0124;3.7901,-.8038,.7475;-.7311,3.4304,-.0154;1.1042,3.6421,-1.1138;1.1172,3.7239,1.0454;4.6169,-.6553,-.2835;3.7829,-2.0881,1.0888;4.2775,-.1119,1.7798; 0.1848574 0.1335023 0.1092627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 449 449 449 449 449 MxSgAt= 38 MxSgA2= 38. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 449 449 449 449 449 MxSgAt= 38 MxSgA2= 38. 1 0.7555 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 C C C H H N H N H C C C B O C I C H H H C H H H C H H H N N C C F F F F F F 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 14 13 13 19 19 19 19 19 19 0.00053 0.00017 0.00005 -0.00000 0.00000 -0.00002 0.00000 -0.00007 0.00001 0.00002 0.00009 0.00001 -0.00002 0.00005 0.21877 0.00000 -0.03778 0.00564 0.02105 0.00562 -0.03923 0.00568 0.00567 0.02068 -0.03902 0.00558 0.02062 0.00574 0.00082 -0.00001 -0.00001 -0.00001 0.00006 0.00001 0.00024 0.00000 0.00000 0.00000 0.59662 0.18929 0.05577 -0.01732 0.02017 -0.00503 0.00392 -0.02284 0.04659 0.01932 0.10255 0.01497 -0.03324 -0.02740 245.94348 0.00047 -42.47167 25.21559 94.09165 25.12433 -44.10147 25.37901 25.34927 92.41865 -43.87011 24.95664 92.18333 25.66791 0.26583 -0.00264 -0.01044 -0.01003 0.26221 0.02241 1.00543 0.00417 0.00236 0.00991 0.21289 0.06754 0.01990 -0.00618 0.00720 -0.00179 0.00140 -0.00815 0.01663 0.00689 0.03659 0.00534 -0.01186 -0.00978 87.75875 0.00017 -15.15495 8.99755 33.57424 8.96499 -15.73650 9.05586 9.04525 32.97727 -15.65394 8.90515 32.89331 9.15895 0.09485 -0.00094 -0.00372 -0.00358 0.09356 0.00800 0.35876 0.00149 0.00084 0.00353 0.19901 0.06314 0.01860 -0.00578 0.00673 -0.00168 0.00131 -0.00762 0.01554 0.00644 0.03421 0.00500 -0.01109 -0.00914 82.03791 0.00016 -14.16702 8.41102 31.38560 8.38057 -14.71067 8.46553 8.45561 30.82754 -14.63349 8.32464 30.74905 8.56189 0.08867 -0.00088 -0.00348 -0.00335 0.08746 0.00748 0.33538 0.00139 0.00079 0.00330 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 0.001010 0.000010 -0.000539 0.000018 -0.001131 0.000741 0.000421 -0.000129 -0.001862 0.000954 0.002740 0.001406 0.002603 0.000716 0.710911 0.000203 0.008796 -0.006486 0.000380 -0.008867 0.004388 0.000603 0.001231 -0.007350 0.005166 -0.009146 0.001098 -0.006036 0.006446 0.001177 0.001812 0.000521 0.001544 0.000841 0.001385 0.000449 0.000378 0.000432 0.000685 -0.000510 -0.000854 -0.000558 -0.000861 -0.000680 -0.000251 -0.000160 0.001971 -0.000513 -0.001533 -0.000669 -0.000794 -0.000660 -0.164209 0.001267 -0.006313 0.001158 -0.009884 -0.008260 0.004884 0.000981 0.007199 0.016993 -0.002414 -0.004677 -0.005507 0.010983 -0.003489 -0.000333 -0.000562 -0.000237 0.000100 -0.000235 -0.000002 -0.000221 -0.000140 -0.000204 -0.001695 0.000500 0.001393 0.000540 0.001992 -0.000061 -0.000170 0.000289 -0.000109 -0.000441 -0.001207 -0.000737 -0.001810 -0.000055 -0.546702 -0.001470 -0.002483 0.005328 0.009504 0.017127 -0.009272 -0.001583 -0.008429 -0.009643 -0.002752 0.013823 0.004409 -0.004947 -0.002956 -0.000843 -0.001250 -0.000284 -0.001644 -0.000606 -0.001382 -0.000228 -0.000238 -0.000228 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 -0.002693 -0.000606 -0.000774 -0.000211 -0.000349 -0.001057 -0.000576 -0.002854 -0.003980 -0.000352 0.000621 0.000025 -0.002184 0.000141 -0.702697 -0.002601 -0.009532 0.003940 -0.001490 -0.000805 -0.002803 0.009342 0.012008 0.002976 -0.004883 -0.001412 0.004614 0.006073 -0.000920 -0.000768 0.001600 -0.000200 0.002779 0.000789 0.002083 -0.000074 -0.000249 -0.000172 0.001550 0.001319 0.001692 0.000896 0.001007 0.001125 0.000636 0.002517 0.004824 -0.000041 -0.000181 -0.000050 0.000098 -0.000301 0.098651 -0.001051 -0.004108 -0.004062 -0.012030 0.003117 0.000568 -0.007674 0.002841 -0.000993 0.005694 -0.000694 0.011844 0.002563 -0.000485 -0.000099 -0.000315 0.000004 -0.001291 -0.000284 0.000373 -0.000040 -0.000046 0.000112 -0.000704 -0.000809 -0.001469 -0.000268 -0.001337 -0.000386 -0.000356 -0.002573 -0.005993 -0.000005 0.000086 0.000016 -0.000025 0.000167 -0.054771 0.001203 -0.001476 -0.012759 -0.001665 0.000701 -0.003282 -0.009547 0.004917 -0.005869 0.004026 0.009353 0.008234 0.010120 0.000077 -0.000016 -0.000124 -0.000001 -0.000721 -0.000099 0.000207 0.000006 0.000016 -0.000028 -0.5624 -0.3004 0.7704 0.4109 0.707 0.5756 0.7176 -0.6402 0.2741 -0.0026 -0.0015 0.004 -0.342 -0.195 0.537 -0.122 -0.07 0.192 -0.114 -0.065 0.179 1 C 13 0.6875 -0.2365 -0.6866 0.4258 0.8972 0.1172 0.5883 -0.3729 0.7175 -0.0011 -9.0E-4 0.002 -0.148 -0.121 0.269 -0.053 -0.043 0.096 -0.049 -0.04 0.09 2 C 13 -0.3769 0.7296 0.5706 0.8054 0.5624 -0.1872 0.4575 -0.389 0.7996 -0.0016 -0.0015 0.0031 -0.215 -0.198 0.413 -0.077 -0.071 0.147 -0.072 -0.066 0.138 3 C 13 0.8043 0.2112 -0.5554 -0.0645 0.9602 0.2717 0.5907 -0.1827 0.7859 -7.0E-4 -6.0E-4 0.0013 -0.35 -0.33 0.68 -0.125 -0.118 0.243 -0.117 -0.11 0.227 4 H 1 0.7833 -0.467 -0.4104 0.5643 0.8111 0.154 0.261 -0.3522 0.8988 -0.0015 -0.0014 0.0028 -0.774 -0.725 1.499 -0.276 -0.259 0.535 -0.258 -0.242 0.5 5 H 1 0.5537 0.792 -0.2572 -0.298 0.4768 0.8269 0.7776 -0.3812 0.5 -0.0013 -7.0E-4 0.002 -0.05 -0.027 0.076 -0.018 -0.009 0.027 -0.017 -0.009 0.026 6 N 14 0.629 0.6771 -0.382 -0.1608 0.5941 0.7882 0.7606 -0.4343 0.4825 -6.0E-4 -6.0E-4 0.0012 -0.312 -0.303 0.615 -0.111 -0.108 0.219 -0.104 -0.101 0.205 7 H 1 0.6823 0.7295 0.0485 -0.4537 0.3704 0.8105 0.5733 -0.5751 0.5837 -0.003 -0.0023 0.0053 -0.116 -0.089 0.204 -0.041 -0.032 0.073 -0.039 -0.03 0.068 8 N 14 -0.6146 0.2521 0.7475 0.6429 0.7092 0.2893 -0.4572 0.6584 -0.5979 -0.0061 -0.0041 0.0102 -3.253 -2.178 5.43 -1.161 -0.777 1.938 -1.085 -0.726 1.811 9 H 1 0.2229 0.9708 0.0882 0.0059 -0.0918 0.9958 0.9748 -0.2214 -0.0262 -6.0E-4 -4.0E-4 0.001 -0.08 -0.059 0.139 -0.028 -0.021 0.05 -0.027 -0.02 0.046 10 C 13 -0.1457 0.9584 -0.2455 0.0052 0.2489 0.9685 0.9893 0.1399 -0.0413 -0.0016 -0.0012 0.0028 -0.221 -0.159 0.38 -0.079 -0.057 0.136 -0.074 -0.053 0.127 11 C 13 0.0251 -0.2244 0.9742 -0.0063 0.9744 0.2246 0.9997 0.0118 -0.0231 -7.0E-4 -7.0E-4 0.0014 -0.1 -0.089 0.189 -0.036 -0.032 0.067 -0.033 -0.03 0.063 12 C 13 0.42 0.8451 -0.3308 0.1301 0.3047 0.9435 0.8982 -0.4393 0.018 -0.0019 -0.0018 0.0037 -0.32 -0.309 0.629 -0.114 -0.11 0.224 -0.107 -0.103 0.21 13 B 11 -0.1537 0.9417 -0.2992 0.2795 0.3319 0.901 0.9478 0.0549 -0.3142 -7.0E-4 -1.0E-4 8.0E-4 0.053 0.006 -0.06 0.019 0.002 -0.021 0.018 0.002 -0.02 14 O 17 0.4867 0.8456 -0.2194 0.0488 0.2245 0.9733 0.8722 -0.4844 0.068 -0.5544 -0.5544 1.1088 -74.401 -74.394 148.795 -26.548 -26.546 53.094 -24.818 -24.815 49.633 15 C 13 0.6149 0.2105 0.76 0.5025 0.6381 -0.5833 -0.6078 0.7406 0.2866 -0.002 -0.0019 0.0039 -0.214 -0.202 0.416 -0.076 -0.072 0.148 -0.071 -0.067 0.139 16 I 127 0.4466 0.8345 0.3227 0.0246 -0.372 0.9279 0.8944 -0.4064 -0.1867 -0.012 -0.002 0.014 -1.608 -0.268 1.877 -0.574 -0.096 0.67 -0.536 -0.09 0.626 17 C 13 -0.1791 0.7743 0.6069 0.9568 -0.0066 0.2908 -0.2292 -0.6327 0.7397 -0.0098 -0.0077 0.0175 -5.204 -4.134 9.338 -1.857 -1.475 3.332 -1.736 -1.379 3.115 18 H 1 0.4372 0.8404 0.3202 0.6984 -0.5416 0.4679 -0.5666 -0.0191 0.8237 -0.0113 -0.0065 0.0178 -6.026 -3.481 9.507 -2.15 -1.242 3.392 -2.01 -1.161 3.171 19 H 1 0.8526 0.5105 -0.1121 -0.5095 0.8596 0.0396 0.1166 0.0233 0.9929 -0.0098 -0.0078 0.0175 -5.207 -4.136 9.342 -1.858 -1.476 3.334 -1.737 -1.379 3.116 20 H 1 0.0036 0.216 0.9764 0.7773 0.6136 -0.1386 -0.6291 0.7595 -0.1658 -0.01 0.0021 0.0079 -1.341 0.278 1.063 -0.479 0.099 0.379 -0.447 0.093 0.355 21 C 13 -0.1227 0.7092 0.6942 0.8092 -0.3336 0.4837 0.5747 0.6211 -0.533 -0.01 -0.0078 0.0178 -5.325 -4.181 9.506 -1.9 -1.492 3.392 -1.776 -1.395 3.171 22 H 1 0.1926 -0.3924 0.8994 0.7786 -0.4967 -0.3835 0.5972 0.7741 0.2099 -0.01 -0.0078 0.0178 -5.318 -4.177 9.494 -1.897 -1.49 3.388 -1.774 -1.393 3.167 23 H 1 0.1101 0.1933 0.975 0.9867 -0.1389 -0.0839 0.1192 0.9713 -0.206 -0.0109 -0.0077 0.0186 -5.826 -4.1 9.926 -2.079 -1.463 3.542 -1.943 -1.368 3.311 24 H 1 -0.4372 -0.6112 0.6598 -0.0389 0.7458 0.665 0.8985 -0.2651 0.3498 -0.0103 0.0014 0.0088 -1.376 0.192 1.184 -0.491 0.069 0.422 -0.459 0.064 0.395 25 C 13 0.8009 0.5648 -0.1987 -0.5971 0.7291 -0.3344 -0.044 0.3865 0.9212 -0.01 -0.0078 0.0178 -5.319 -4.167 9.486 -1.898 -1.487 3.385 -1.774 -1.39 3.164 26 H 1 0.3885 0.6533 -0.6498 0.706 -0.6642 -0.2457 0.5921 0.3633 0.7193 -0.011 -0.0074 0.0183 -5.843 -3.93 9.773 -2.085 -1.402 3.487 -1.949 -1.311 3.26 27 H 1 0.1555 -0.4668 0.8706 0.9511 -0.1675 -0.2597 0.2671 0.8684 0.4179 -0.0099 -0.0078 0.0177 -5.29 -4.165 9.455 -1.888 -1.486 3.374 -1.765 -1.389 3.154 28 H 1 0.0887 0.9946 -0.054 0.0561 0.0492 0.9972 0.9945 -0.0915 -0.0514 -0.0036 -0.003 0.0066 -0.138 -0.115 0.253 -0.049 -0.041 0.09 -0.046 -0.038 0.084 29 N 14 0.1287 0.217 0.9676 0.3652 0.8968 -0.2497 0.922 -0.3856 -0.0362 -9.0E-4 -6.0E-4 0.0015 -0.033 -0.025 0.058 -0.012 -0.009 0.021 -0.011 -0.008 0.019 30 N 14 -0.4515 0.8413 -0.2971 -0.0603 0.3035 0.9509 0.8902 0.4473 -0.0863 -0.0014 -0.0013 0.0026 -0.185 -0.17 0.355 -0.066 -0.061 0.127 -0.062 -0.057 0.118 31 C 13 0.2401 0.9702 0.0315 -0.012 -0.0295 0.9995 0.9707 -0.2404 0.0045 -3.0E-4 -3.0E-4 6.0E-4 -0.039 -0.038 0.077 -0.014 -0.014 0.027 -0.013 -0.013 0.026 32 C 13 0.5767 -0.4795 0.6614 -0.2682 0.6536 0.7077 0.7717 0.5855 -0.2484 -0.0022 -0.0018 0.0041 -1.129 -0.915 2.043 -0.403 -0.326 0.729 -0.376 -0.305 0.682 33 F 19 0.4237 -0.5728 0.7017 -0.2336 0.6793 0.6956 0.8751 0.4587 -0.154 -7.0E-4 -6.0E-4 0.0013 -0.35 -0.305 0.655 -0.125 -0.109 0.234 -0.117 -0.102 0.219 34 F 19 -0.5608 0.7071 0.4307 0.1811 -0.4029 0.8971 0.8079 0.5811 0.0979 -0.0015 -0.0014 0.0029 -0.768 -0.703 1.471 -0.274 -0.251 0.525 -0.256 -0.234 0.491 35 F 19 -0.0141 -0.5749 0.8181 0.1225 0.811 0.572 0.9924 -0.1083 -0.059 -2.0E-4 -2.0E-4 5.0E-4 -0.116 -0.114 0.231 -0.042 -0.041 0.082 -0.039 -0.038 0.077 36 F 19 0.2752 0.5384 0.7965 0.2601 0.7559 -0.6008 0.9255 -0.3725 -0.068 -2.0E-4 -2.0E-4 5.0E-4 -0.122 -0.119 0.242 -0.044 -0.043 0.086 -0.041 -0.04 0.081 37 F 19 -1.89466551e+00 -7.31524293e-01 3.39485669e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 1 1 7 1 7 1 6 6 6 5 8 6 53 6 1 1 1 6 1 1 1 6 1 1 1 7 7 6 6 9 9 9 9 9 9 -0.020920775 -0.032728319 0.052895627 -0.014897127 -0.038473994 -0.012121959 0.031569931 -0.016136028 -0.014797578 0.012909203 0.004573149 0.009576259 -0.015354695 -0.000849238 0.003721864 -0.108500929 0.026798854 -0.029344331 0.028929608 -0.013263392 -0.000569841 0.109275964 0.088145477 -0.014966996 -0.021608501 -0.011735725 -0.016330734 -0.057144013 -0.011432489 0.000627301 -0.012587282 -0.052605330 0.018942089 0.063225432 0.058021132 -0.012002917 0.040072600 0.011747018 -0.033051232 -0.054631689 -0.046621656 0.020938381 -0.006561476 0.003952103 -0.004519995 -0.004040261 -0.004936665 -0.001673953 -0.008459879 0.005430177 0.051089623 0.001641902 0.018040742 -0.011475896 0.020985098 -0.009496513 -0.007234037 -0.014520526 -0.012914410 -0.010273764 0.022363186 0.043166301 -0.026236035 -0.011608707 0.006289217 0.018801772 -0.012482238 -0.014310304 -0.009772733 0.011899350 -0.022882969 0.008298834 -0.018630299 -0.044915805 -0.023278039 -0.011300452 0.006551170 0.018880955 0.025420584 0.002142025 0.007919576 0.002697648 0.017787664 -0.011475506 0.011714928 0.023271068 0.022143733 0.012678392 0.023979222 0.018578962 0.007004737 -0.011391796 -0.010043466 -0.007457144 0.000436362 -0.015444880 0.019588381 0.010477376 0.011328773 -0.025566212 0.003794180 0.009628813 0.000340225 -0.009149462 -0.016836502 -0.000900777 -0.019172746 0.018935372 0.006011977 0.024804687 0.006073751 -0.001156165 -0.006391081 -0.016931291 0.109275964 0.027466797 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7553 0.7550 0.7550 0.7566 0.7549 0.7549 0.7549 0.7548 0.7549 0.7549 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7548 0.7547 0.7548 0.7548 0.7548 0.7549 0.7549 0.7550 0.7550 0.7550 0.7547 0.7542 0.7544 0.7544 0.7544 0.7542 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 open 1 1 1 -1679.63444813219 -1679.63444870462 -0.000000572431 -1679.63444874251 -0.000000037891 -1679.63444874472 -0.000000002206 -1679.63444874589 -0.000000001177 -1679.63444874606 -0.000000000167 -1679.63444874614 -0.000000000078 -1679.63444875 7 0.7543 1.484432336194e+03 -9.341181187977e+03 3.445172982031e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572442590 LenY= 1572236928 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7543 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 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 C C C H H N H N H C C C B O C I C H H H C H H H C H H H N N C C F F F F F F 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 14 13 13 19 19 19 19 19 19 0.00256 0.00211 0.00049 0.00013 0.00014 0.00499 0.00020 0.10355 -0.00175 0.00001 0.00006 -0.00002 0.00019 0.00003 0.19461 0.00000 -0.02885 0.02496 0.00523 0.00517 -0.02998 0.00426 0.02446 0.00579 -0.02947 0.00402 0.00619 0.02483 -0.00008 -0.00009 0.00002 -0.00000 0.00072 0.00001 0.00004 0.00001 -0.00000 -0.00000 2.88310 2.37629 0.54822 0.55891 0.61682 1.61157 0.89080 33.45701 -7.81097 0.00674 0.07042 -0.02579 0.27561 -0.01770 218.77526 0.00005 -32.43704 111.55544 23.36699 23.10068 -33.69925 19.05501 109.32875 25.86208 -33.13314 17.95650 27.68576 110.97852 -0.02711 -0.02784 0.02299 -0.00310 3.04230 0.02651 0.17512 0.02225 -0.00133 -0.01001 1.02876 0.84792 0.19562 0.19943 0.22010 0.57505 0.31786 11.93829 -2.78715 0.00241 0.02513 -0.00920 0.09835 -0.00632 78.06445 0.00002 -11.57434 39.80576 8.33792 8.24290 -12.02473 6.79930 39.01122 9.22823 -11.82273 6.40733 9.87897 39.59990 -0.00967 -0.00994 0.00820 -0.00111 1.08557 0.00946 0.06249 0.00794 -0.00047 -0.00357 0.96170 0.79264 0.18287 0.18643 0.20575 0.53756 0.29714 11.16006 -2.60546 0.00225 0.02349 -0.00860 0.09193 -0.00591 72.97557 0.00002 -10.81983 37.21089 7.79439 7.70556 -11.24086 6.35607 36.46815 8.62666 -11.05203 5.98964 9.23498 37.01845 -0.00904 -0.00929 0.00767 -0.00104 1.01480 0.00884 0.05842 0.00742 -0.00044 -0.00334 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 0.006971 -0.000450 -0.002998 -0.000509 -0.002375 0.000691 0.000684 -0.007855 0.002864 0.001023 0.002306 0.001226 0.003108 0.000583 0.017879 0.000563 -0.009763 -0.006821 0.001770 -0.008000 0.021717 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1.95454 1.97020 1.97502 1.97580 1.98331 1.99047 1.99840 2.00294 2.00914 2.01349 2.02640 2.03043 2.04436 2.06530 2.08289 2.09291 2.11181 2.12075 2.15847 2.17635 2.18372 2.20802 2.21452 2.21999 2.23159 2.25501 2.26714 2.28008 2.28676 2.29707 2.30922 2.32334 2.34039 2.40395 2.40659 2.42575 2.43988 2.44812 2.46109 2.46231 2.49930 2.50796 2.52293 2.52507 2.52956 2.54083 2.56330 2.62089 2.62609 2.63026 2.63521 2.71238 2.72059 2.72972 2.73404 2.75914 2.76593 2.76982 2.77427 2.79170 2.80347 2.81490 2.83104 2.86615 2.90650 2.92646 2.97224 2.97946 2.98527 2.99287 2.99935 3.00867 3.03893 3.05062 3.09029 3.09191 3.10415 3.11838 3.12604 3.12784 3.12969 3.13406 3.13499 3.13906 3.14481 3.14629 3.15462 3.15801 3.16487 3.17531 3.18455 3.20548 3.20739 3.22028 3.24197 3.27393 3.28259 3.32665 3.33423 3.40123 3.42084 3.51870 3.53149 3.54260 3.61161 3.64635 3.64848 3.68153 3.69862 3.70854 3.71625 3.78360 3.78837 3.94034 3.94406 3.97289 3.98790 18.87466 18.91394 19.15853 56.69121 2-A. -3.12206363e+00 -1.85368127e+00 2.18033048e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9355 -4.7116 5.5418 10.7649 -161.0385 -159.4360 -156.5276 0.3804 -9.8453 -13.8662 -2.0378 -0.4353 2.4731 0.3804 -9.8453 -13.8662 -72.3110 -89.0512 -62.3053 -16.4078 -21.1388 -8.6395 4.2511 -33.2164 19.1174 19.7727 -6562.8019 -3519.8787 -1790.5069 -27.1320 -11.6453 4.3043 -57.0140 67.7382 43.7279 -1708.5218 -1358.3204 -805.0556 -9.2040 -20.6314 55.3402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1679.6344487 0.75429 0. 0.750015 8.291E-9 4.692E-6 -3.1268483,-9.6973685,12.8242168,-4.4376283,-2.9987742,-0.0651999 C01 [X(C12H13B1F6I1N4O1)] -2.5087576 -0.0782859 3.4113433 0.000002660 -0.000003310 0.000011190 0.000002081 0.000004721 -0.000003547 0.000006678 -0.000000193 -0.000004338 0.000002208 0.000001208 0.000000924 -0.000000641 0.000000737 -0.000000567 -0.000008300 0.000003915 -0.000001916 0.000002173 0.000001931 -0.000000871 0.000014138 -0.000002956 0.000019912 -0.000014797 0.000005245 -0.000014122 0.000000290 0.000000362 0.000003687 -0.000002892 0.000004205 0.000000569 -0.000003577 0.000003254 -0.000004068 -0.000000190 -0.000001843 0.000004294 -0.000001521 -0.000002369 0.000002474 0.000000970 -0.000006113 -0.000001914 -0.000001358 0.000001970 0.000000501 -0.000001009 0.000004047 -0.000004261 0.000000189 -0.000004896 0.000003392 0.000001474 -0.000003231 0.000002536 -0.000000801 -0.000005497 0.000001087 0.000006425 0.000002310 0.000005644 0.000002293 -0.000000307 0.000000529 0.000000407 -0.000001411 0.000001024 -0.000002203 -0.000004658 -0.000006448 -0.000003874 0.000001493 -0.000007673 -0.000000803 0.000000771 0.000002925 -0.000000985 -0.000003774 0.000002708 -0.000004014 -0.000001590 0.000002315 0.000002701 -0.000000596 -0.000007932 0.000002067 0.000004652 -0.000003330 0.000002242 0.000010064 0.000005468 0.000002360 0.000007884 -0.000003151 -0.000002874 -0.000003834 0.000000994 0.000002257 -0.000006097 -0.000007302 -0.000001900 -0.000008508 -0.000001254 0.000000141 0.000001735 0.000000495 -0.000000143 0.000001782 0.000001221 -0.000001871 -0.000001103 -0.000001193 467.8604891999999 AuxInfo=1/0/N:2,3,12,10,11,1,32,31,13,36,37,38,33,34,35,16,6,8,30,29,14;17,21,25,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(17,18)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.4,19.2,20.2,21.1;4.3/rA:38nC3C3C3HHNHNHC3C3C3B4O1C3ICHHHCHHHCHHHN2N2CCFFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s13;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s11s13;s10s13;s11;s10;s31;s31;s31;s32;s32;s32;/rC:-.3108,-.3196,1.6314;-.6244,-.71,3.8087;-1.7822,-.2049,3.2994;-.3664,-1.0265,4.8139;-2.7354,.0052,3.7738;.2619,-.761,2.7572;1.2269,-1.0856,2.7509;-1.5554,.0297,1.962;-2.2476,.4049,1.286;2.7404,.1867,-.1851;.8603,1.4318,-1.3505;2.3434,1.1362,-1.2919;.4383,-.3171,.2083;3.1421,1.6428,-2.0381;-3.6974,1.2038,.2157;-.2361,-2.24,-.8327;-3.4959,.4529,-1.0621;-4.2091,.8058,-1.8349;-2.4811,.605,-1.4573;-3.6656,-.6282,-.9388;-4.86,.8329,1.0847;-4.7833,1.271,2.0935;-5.8099,1.209,.6532;-4.9724,-.2594,1.1781;-3.1445,2.5921,.3097;-3.1371,2.9685,1.3453;-2.1257,2.6406,-.1017;-3.7591,3.2998,-.2828;-.0097,.8173,-.6702;1.909,-.4713,.5011;.4404,2.5565,-2.2999;4.2373,.0617,.106;-.8728,2.7697,-2.2405;.7454,2.2571,-3.559;1.0497,3.6988,-1.9785;4.884,-.4706,-.927;4.4502,-.7088,1.1674;4.7672,1.2601,.3609; Gaussian 16 GINC-BERON07 GRUFOR coments ES64L-G16RevC.02 108 C1[X(C12H13BF6IN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 467.8604891999999 AuxInfo=1/0/N:2,3,12,10,11,1,32,31,13,36,37,38,33,34,35,16,6,8,30,29,14;17,21,25,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(17,18)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.4,19.2,20.2,21.1;4.3/rA:38nC3C3C3HHNHNHC3C3C3B4O1C3ICHHHCHHHCHHHN2N2CCFFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s13;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s11s13;s10s13;s11;s10;s31;s31;s31;s32;s32;s32;/rC:-.3108,-.3196,1.6314;-.6244,-.71,3.8087;-1.7822,-.2049,3.2994;-.3664,-1.0265,4.8139;-2.7354,.0052,3.7738;.2619,-.761,2.7572;1.2269,-1.0856,2.7509;-1.5554,.0297,1.962;-2.2476,.4049,1.286;2.7404,.1867,-.1851;.8603,1.4318,-1.3505;2.3434,1.1362,-1.2919;.4383,-.3171,.2083;3.1421,1.6428,-2.0381;-3.6974,1.2038,.2157;-.2361,-2.24,-.8327;-3.4959,.4529,-1.0621;-4.2091,.8058,-1.8349;-2.4811,.605,-1.4573;-3.6656,-.6282,-.9388;-4.86,.8329,1.0847;-4.7833,1.271,2.0935;-5.8099,1.209,.6532;-4.9724,-.2594,1.1781;-3.1445,2.5921,.3097;-3.1371,2.9685,1.3453;-2.1257,2.6406,-.1017;-3.7591,3.2998,-.2828;-.0097,.8173,-.6702;1.909,-.4713,.5011;.4404,2.5565,-2.2999;4.2373,.0617,.106;-.8728,2.7697,-2.2405;.7454,2.2571,-3.559;1.0497,3.6988,-1.9785;4.884,-.4706,-.927;4.4502,-.7088,1.1674;4.7672,1.2601,.3609; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 14 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 1 1 2 1 2 1 0 0 0 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 2 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "9_p_tBuI.chk" Berny optimization. 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 1 1 1 2 2 2 3 3 6 8 9 10 10 10 11 11 11 12 13 13 13 15 15 15 17 17 17 21 21 21 25 25 25 31 31 31 32 32 32 6 8 13 3 4 6 5 8 7 9 24 12 30 32 12 29 31 14 16 29 30 17 21 25 18 19 20 22 23 24 26 27 28 33 34 35 36 37 38 1.338 1.3343 1.6082 1.362 1.085 1.3761 1.0852 1.3766 1.0182 1.0377 2.8067 1.5114 1.263 1.53 1.5134 1.2639 1.5306 1.2047 2.2882 1.5031 1.5074 1.4958 1.4981 1.4972 1.1093 1.0997 1.1012 1.1024 1.1091 1.102 1.1019 1.0999 1.1089 1.3317 1.3297 1.3339 1.3299 1.3289 1.3349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 8 12 12 30 12 12 29 10 10 11 1 1 1 16 16 29 17 17 21 15 15 15 18 18 19 15 15 15 22 22 23 9 15 15 15 26 26 27 11 10 11 11 11 33 33 34 10 10 10 36 36 37 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 24 25 25 25 25 25 25 29 30 31 31 31 31 31 31 32 32 32 32 32 32 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 24 30 32 32 29 31 31 11 14 14 16 29 30 29 30 30 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 21 26 27 28 27 28 28 13 13 33 34 35 34 35 35 36 37 38 37 38 38 106.0886 123.0748 130.791 131.0536 105.9959 122.95 130.9182 106.6434 122.4383 110.7935 120.3711 128.831 110.4729 123.7402 125.7746 125.9467 123.5231 116.5919 119.8759 123.9765 115.8718 120.1508 114.1072 122.9284 122.9329 105.3074 112.3061 106.4049 106.2886 106.8503 118.7828 118.4123 117.9916 118.6657 110.4201 111.2193 112.1106 107.3959 106.9325 108.5542 112.2363 110.7955 111.9437 106.3133 108.8695 106.3598 70.7078 112.2228 111.0709 110.7071 109.2813 106.7318 106.5802 118.4477 118.9102 111.131 111.0343 110.7628 107.7239 107.6148 108.4372 111.1425 110.863 110.5744 108.0811 108.3392 107.7196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 3 8 30 30 32 32 12 32 12 12 12 30 30 30 29 29 31 31 12 31 12 12 12 29 29 29 1 16 30 1 16 29 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 15 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 9 9 24 12 12 12 12 30 30 32 32 32 32 32 32 12 12 12 12 29 29 31 31 31 31 31 31 29 29 29 30 30 30 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 24 24 24 2 7 2 7 3 9 3 9 16 29 30 16 29 30 5 8 5 8 1 7 1 7 1 9 1 9 24 24 21 11 14 11 14 13 13 36 37 38 36 37 38 10 14 10 14 13 13 33 34 35 33 34 35 11 11 11 10 10 10 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 9 9 9 0.7606 -179.9323 -177.0236 2.2835 -0.7268 -179.5118 176.8206 -1.9644 96.2234 -148.5245 -16.9722 -80.9641 34.288 165.8404 -0.0914 179.8087 -179.8533 0.0467 -0.5053 -179.7379 179.7086 0.476 0.4262 179.1809 -179.6633 -0.9086 138.9962 -39.6007 134.9077 10.6111 -171.3767 -168.2867 9.7256 0.2912 179.1544 -65.1102 174.6581 55.254 115.9496 -4.2822 -123.6862 -9.2648 172.7231 170.3797 -7.6325 -2.7881 177.5819 -177.6849 62.4274 -58.1146 1.9741 -117.9136 121.5444 139.3226 -106.0219 14.3155 -140.8981 106.9714 -13.0788 77.2373 -163.6341 -41.8864 -77.6112 41.5173 163.2651 166.5331 -74.79 43.7541 -38.7896 79.8872 -161.5687 -166.8401 -44.1788 74.0222 38.3761 161.0375 -80.7615 40.4483 -84.2221 161.5919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00102 0.00147 0.00184 0.00218 0.00338 0.00424 0.00465 0.00560 0.00655 0.00849 0.00989 0.01041 0.01086 0.01207 0.01343 0.01697 0.01895 0.02096 0.02265 0.02865 0.03241 0.03786 0.03997 0.04396 0.04713 0.04933 0.05423 0.05508 0.05615 0.05622 0.05794 0.06503 0.06804 0.08722 0.08871 0.09770 0.10519 0.10802 0.10881 0.11252 0.11608 0.11821 0.12190 0.12571 0.12718 0.12992 0.13244 0.13527 0.14150 0.14251 0.14361 0.14602 0.15348 0.17063 0.17908 0.18377 0.19339 0.19742 0.20962 0.21081 0.22400 0.23039 0.23129 0.23481 0.23620 0.24378 0.24714 0.25531 0.26651 0.26831 0.27520 0.27858 0.29209 0.30260 0.31207 0.31407 0.31715 0.32107 0.32829 0.33141 0.33893 0.34044 0.34217 0.34469 0.34952 0.35179 0.36063 0.37183 0.38461 0.38605 0.39341 0.39662 0.39846 0.40173 0.40352 0.40926 0.42094 0.44679 0.46556 0.47332 0.49761 0.56979 0.57056 0.60256 0.69029 0.76298 0.80665 0.92575 Angle between quadratic step and forces= 76.75 degrees. 1 2 3 0.00087448 0.00000175 0.00000000 0.00000059 0.00000000 0.00000000 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 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 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 2.52846 2.52150 3.03904 2.57373 2.05045 2.60046 2.05082 2.60144 1.92405 1.96100 5.30395 2.85605 2.38676 2.89127 2.85985 2.38833 2.89248 2.27655 4.32410 2.84046 2.84866 2.82661 2.83100 2.82938 2.09619 2.07807 2.08104 2.08324 2.09591 2.08257 2.08236 2.07845 2.09554 2.51656 2.51272 2.52062 2.51317 2.51120 2.52256 1.85160 2.14806 2.28273 2.28732 1.84998 2.14588 2.28495 1.86128 2.13695 1.93371 2.10087 2.24853 1.92812 2.15967 2.19518 2.19818 2.15589 2.03491 2.09223 2.16380 2.02234 2.09703 1.99155 2.14550 2.14558 1.83796 1.96011 1.85712 1.85509 1.86489 2.07315 2.06668 2.05934 2.07111 1.92719 1.94114 1.95670 1.87441 1.86632 1.89463 1.95889 1.93375 1.95379 1.85552 1.90013 1.85633 1.23408 1.95866 1.93855 1.93220 1.90732 1.86282 1.86018 2.06730 2.07537 1.93960 1.93791 1.93318 1.88014 1.87823 1.89259 1.93980 1.93492 1.92989 1.88637 1.89088 1.88006 0.01327 -3.14041 -3.08965 0.03985 -0.01268 -3.13307 3.08610 -0.03428 1.67942 -2.59224 -0.29622 -1.41309 0.59844 2.89446 -0.00159 3.13825 -3.13903 0.00082 -0.00882 -3.13702 3.13651 0.00831 0.00744 3.12730 -3.13572 -0.01586 2.42594 -0.69116 2.35458 0.18520 -2.99109 -2.93716 0.16974 0.00508 3.12683 -1.13639 3.04836 0.96437 2.02370 -0.07474 -2.15873 -0.16170 3.01459 2.97369 -0.13321 -0.04866 3.09939 -3.10119 1.08956 -1.01429 0.03446 -2.05798 2.12135 2.43164 -1.85043 0.24985 -2.45914 1.86700 -0.22827 1.34805 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8.146499 7.044979 8.790511 4.906958 3.344722 5.242349 1.334882 6.391899 5.703955 5.023987 2.160491 2.151183 0.000000 C12H13BF6IN4O(2) 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 0 467.8604891999999 AuxInfo=1/0/N:2,3,12,10,11,1,32,31,13,36,37,38,33,34,35,16,6,8,30,29,14;17,21,25,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(17,18)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.4,19.2,20.2,21.1;4.3/rA:38nC3C3C3HHNHNHC3C3C3B4O1C3ICHHHCHHHCHHHN2N2CCFFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s13;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s11s13;s10s13;s11;s10;s31;s31;s31;s32;s32;s32;/rC:-.972,-1.4398,1.0214;-1.7063,-3.0575,2.3761;-2.7365,-2.1956,2.1509;-1.6521,-3.9634,2.9709;-3.7605,-2.2023,2.5105;-.6342,-2.5592,1.6719;.3092,-2.9344,1.595;-2.2521,-1.2105,1.3203;-2.7951,-.4069,.9512;2.3797,-.3252,.3973;.7782,1.6127,.0469;2.2176,1.1498,.1103;.0381,-.6498,.051;3.1526,1.8984,-.0192;-3.9992,1.0706,.4482;-.4491,-1.3892,-2.059;-3.5649,1.2635,-.9701;-4.1101,2.1132,-1.4296;-2.4907,1.4912,-1.03;-3.7703,.3773,-1.5907;-5.313,.3985,.7062;-5.4267,.0955,1.76;-6.1561,1.0848,.4866;-5.4567,-.4853,.0637;-3.4555,2.0061,1.483;-3.6432,1.6482,2.5082;-2.3757,2.1637,1.3454;-3.9339,3.0031,1.4004;-.2155,.8317,.0476;1.4221,-1.1485,.38;.5656,3.1273,-.0124;3.7901,-.8038,.7475;-.7311,3.4304,-.0154;1.1042,3.6421,-1.1138;1.1172,3.7239,1.0454;4.6169,-.6553,-.2835;3.7829,-2.0881,1.0888;4.2775,-.1119,1.7798; 0.1848574 0.1335023 0.1092627 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 449 449 449 449 449 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1679.63444874612 -1679.63444875 1 0.7543 1.484432337831e+03 -9.341181203579e+03 3.445172995997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572442590 LenY= 1572236928 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7543 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 11507 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.65D-14 1.00D-09 XBig12= 1.94D+02 3.21D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.65D-14 1.00D-09 XBig12= 2.90D+01 5.88D-01. 114 vectors produced by pass 2 Test12= 6.65D-14 1.00D-09 XBig12= 1.14D+00 1.10D-01. 114 vectors produced by pass 3 Test12= 6.65D-14 1.00D-09 XBig12= 2.08D-02 1.27D-02. 114 vectors produced by pass 4 Test12= 6.65D-14 1.00D-09 XBig12= 2.53D-04 1.15D-03. 114 vectors produced by pass 5 Test12= 6.65D-14 1.00D-09 XBig12= 2.12D-06 1.04D-04. 114 vectors produced by pass 6 Test12= 6.65D-14 1.00D-09 XBig12= 1.52D-08 1.03D-05. 81 vectors produced by pass 7 Test12= 6.65D-14 1.00D-09 XBig12= 1.16D-10 8.24D-07. 17 vectors produced by pass 8 Test12= 6.65D-14 1.00D-09 XBig12= 9.56D-13 7.47D-08. 3 vectors produced by pass 9 Test12= 6.65D-14 1.00D-09 XBig12= 9.91D-15 1.01D-08. 2 vectors produced by pass 10 Test12= 6.65D-14 1.00D-09 XBig12= 1.73D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 901 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.684 20.530 192.063 0.949 -3.822 175.585 233.333 27.530 216.942 4.675 -0.296 204.719 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 C C C H H N H N H C C C B O C I C H H H C H H H C H H H N N C C F F F F F F 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 14 13 13 19 19 19 19 19 19 0.00256 0.00211 0.00049 0.00013 0.00014 0.00499 0.00020 0.10355 -0.00175 0.00001 0.00006 -0.00002 0.00019 0.00003 0.19461 0.00000 -0.02885 0.02496 0.00523 0.00517 -0.02998 0.00426 0.02446 0.00579 -0.02947 0.00402 0.00619 0.02483 -0.00008 -0.00009 0.00002 -0.00000 0.00072 0.00001 0.00004 0.00001 -0.00000 -0.00000 2.88307 2.37629 0.54820 0.55891 0.61682 1.61157 0.89079 33.45704 -7.81096 0.00674 0.07043 -0.02579 0.27562 -0.01771 218.77525 0.00005 -32.43695 111.55552 23.36702 23.10048 -33.69914 19.05504 109.32880 25.86191 -33.13330 17.95663 27.68592 110.97840 -0.02711 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0.219 -0.047 -0.031 0.078 -0.044 -0.029 0.073 6 N 14 0.2716 0.5276 0.8049 0.5887 0.5706 -0.5726 0.7614 -0.6293 0.1557 -0.001 -8.0E-4 0.0018 -0.522 -0.432 0.954 -0.186 -0.154 0.34 -0.174 -0.144 0.318 7 H 1 0.7896 0.3424 -0.5092 0.2698 0.5515 0.7893 -0.5511 0.7607 -0.3431 -0.0563 -0.044 0.1003 -2.172 -1.697 3.869 -0.775 -0.605 1.38 -0.724 -0.566 1.29 8 N 14 0.4862 0.6273 0.6084 -0.6384 -0.2204 0.7374 -0.5967 0.747 -0.2933 -0.0419 -0.0416 0.0834 -22.342 -22.178 44.52 -7.972 -7.914 15.886 -7.453 -7.398 14.85 9 H 1 0.1563 0.9364 -0.3143 0.0966 0.3022 0.9483 0.983 -0.1785 -0.0432 -6.0E-4 -5.0E-4 0.0011 -0.078 -0.067 0.145 -0.028 -0.024 0.052 -0.026 -0.022 0.048 10 C 13 -0.1798 0.9679 -0.1757 0.0792 0.1923 0.9781 0.9805 0.1619 -0.1112 -0.0013 -0.0011 0.0025 -0.177 -0.152 0.329 -0.063 -0.054 0.117 -0.059 -0.051 0.11 11 C 13 -0.0142 0.6355 0.772 -0.0673 0.7697 -0.6349 0.9976 0.061 -0.0319 -7.0E-4 -5.0E-4 0.0012 -0.094 -0.072 0.166 -0.033 -0.026 0.059 -0.031 -0.024 0.055 12 C 13 0.2948 0.5248 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0.0309 -3.0E-4 -3.0E-4 6.0E-4 -0.04 -0.039 0.08 -0.014 -0.014 0.028 -0.013 -0.013 0.027 32 C 13 -0.2813 0.5424 0.7916 0.6156 -0.5308 0.5824 0.7361 0.6512 -0.1846 -0.0024 -0.0022 0.0047 -1.225 -1.125 2.351 -0.437 -0.402 0.839 -0.409 -0.375 0.784 33 F 19 -0.5048 0.6913 -0.5169 -0.0299 0.5844 0.8109 0.8627 0.4248 -0.2744 -7.0E-4 -7.0E-4 0.0014 -0.347 -0.333 0.68 -0.124 -0.119 0.243 -0.116 -0.111 0.227 34 F 19 -0.0146 -0.1766 0.9842 -0.5089 0.8486 0.1447 0.8607 0.4987 0.1023 -8.0E-4 -7.0E-4 0.0015 -0.399 -0.362 0.761 -0.143 -0.129 0.272 -0.133 -0.121 0.254 35 F 19 0.1515 0.3908 0.9079 0.1168 0.905 -0.4091 0.9815 -0.168 -0.0915 -2.0E-4 -2.0E-4 5.0E-4 -0.12 -0.117 0.237 -0.043 -0.042 0.084 -0.04 -0.039 0.079 36 F 19 0.116 0.4718 0.874 0.3346 0.81 -0.4816 0.9352 -0.3484 0.0639 -3.0E-4 -3.0E-4 5.0E-4 -0.134 -0.13 0.264 -0.048 -0.046 0.094 -0.045 -0.043 0.088 37 F 19 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT17033.500S 2024-09-25T15:15:02.000 -24.85002 -24.84662 -24.84613 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Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C12H13BF6IN4O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 467.8604891999999 AuxInfo=1/0/N:2,3,12,10,11,1,32,31,13,36,37,38,33,34,35,16,6,8,30,29,14;17,21,25,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(17,18)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.4,19.2,20.2,21.1;4.3/rA:38nC3C3C3HHNHNHC3C3C3B4O1C3ICHHHCHHHCHHHN2N2CCFFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s13;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s11s13;s10s13;s11;s10;s31;s31;s31;s32;s32;s32;/rC:-.3108,-.3196,1.6314;-.6244,-.71,3.8087;-1.7822,-.2049,3.2994;-.3664,-1.0265,4.8139;-2.7354,.0052,3.7738;.2619,-.761,2.7572;1.2269,-1.0856,2.7509;-1.5554,.0297,1.962;-2.2476,.4049,1.286;2.7404,.1867,-.1851;.8603,1.4318,-1.3505;2.3434,1.1362,-1.2919;.4383,-.3171,.2083;3.1421,1.6428,-2.0381;-3.6974,1.2038,.2157;-.2361,-2.24,-.8327;-3.4959,.4529,-1.0621;-4.2091,.8058,-1.8349;-2.4811,.605,-1.4573;-3.6656,-.6282,-.9388;-4.86,.8329,1.0847;-4.7833,1.271,2.0935;-5.8099,1.209,.6532;-4.9724,-.2594,1.1781;-3.1445,2.5921,.3097;-3.1371,2.9685,1.3453;-2.1257,2.6406,-.1017;-3.7591,3.2998,-.2828;-.0097,.8173,-.6702;1.909,-.4713,.5011;.4404,2.5565,-2.2999;4.2373,.0617,.106;-.8728,2.7697,-2.2405;.7454,2.2571,-3.559;1.0497,3.6988,-1.9785;4.884,-.4706,-.927;4.4502,-.7088,1.1674;4.7672,1.2601,.3609; chk=9_p_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 14 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 1 1 2 1 2 1 0 0 0 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 2 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "9_p_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1118 A 976 A 976 1554 1118 103 102 2731.9751051524 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0336841465 0.000000 2.234098 0.000000 2.227202 1.361960 0.000000 3.260559 1.085050 2.230111 0.000000 3.251780 2.229103 1.085247 2.785399 0.000000 1.338003 1.376104 2.186672 2.166854 3.256407 0.000000 2.050481 2.165033 3.182963 2.607338 4.235089 1.018164 0.000000 1.334322 2.196364 1.376620 3.265398 2.162303 2.135458 3.099602 0.000000 2.096524 3.200223 2.154572 4.246656 2.566488 3.133894 4.054573 1.037716 0.000000 3.586921 5.298743 5.722713 6.009575 6.759494 3.962179 3.539758 4.805109 5.204999 0.000000 3.651098 5.780004 5.593126 6.748939 6.420501 4.694658 4.826281 4.332930 4.202941 2.538290 0.000000 4.208338 6.183253 6.316611 7.021552 7.261906 4.932347 4.746338 5.197441 5.315810 1.511359 1.513368 0.000000 1.608188 3.774406 3.807606 4.728890 4.784209 2.593279 2.770780 2.677770 2.982696 2.389241 2.380444 2.827094 0.000000 5.407294 7.342146 7.493452 8.147725 8.426471 6.088456 5.834966 6.377292 6.452213 2.390601 2.392472 1.204700 4.024711 0.000000 3.974186 5.100488 3.893766 6.100278 3.875821 5.098599 5.993102 3.002688 1.971223 6.529986 4.824725 6.226479 4.406474 7.214683 0.000000 3.124925 4.902422 4.858616 5.776986 5.701463 3.914419 4.039159 3.834343 3.940829 3.894568 3.866763 4.273584 2.288215 5.285924 4.993934 0.000000 4.242284 5.772547 4.732055 6.819860 4.915776 5.493820 6.261873 3.618005 2.659753 6.303314 4.474171 5.883662 4.205326 6.814095 1.495777 4.234455 0.000000 5.336594 6.855504 5.768266 7.895021 5.854120 6.597940 7.359186 4.696947 3.707918 7.169469 5.130892 6.583304 5.199436 7.401543 2.150716 5.105484 1.109254 0.000000 3.886585 5.736489 4.875560 6.816357 5.271569 5.210807 5.858033 3.588852 2.760540 5.390487 3.443820 4.856453 3.485296 5.747563 2.153438 3.677485 1.099668 1.780195 0.000000 4.237428 5.638580 4.657093 6.643562 4.845067 5.394725 6.144851 3.646933 2.833297 6.501437 4.989653 6.272617 4.272493 7.260192 2.165659 3.790834 1.101239 1.776151 1.786807 0.000000 4.724669 5.266917 3.931231 6.128361 3.525632 5.618852 6.595992 3.512122 2.654878 7.732808 6.245876 7.591406 5.492015 8.627966 1.498102 5.873632 2.571786 2.991466 3.489050 2.766967 0.000000 4.769349 4.915502 3.555117 5.673465 2.935905 5.479348 6.489066 3.460805 2.798546 7.935601 6.613408 7.891064 5.774111 8.945412 2.170150 6.447157 3.504890 3.997310 4.283937 3.748405 1.102401 0.000000 5.790903 6.366270 5.022388 7.207063 4.543161 6.721257 7.693052 4.604881 3.706421 8.651977 6.968284 8.382484 6.447269 9.357929 2.157369 6.720958 2.978046 2.985974 3.987575 3.241619 1.109106 1.769825 0.000000 4.684043 5.101795 3.831531 5.918067 3.436860 5.490311 6.448891 3.517692 2.806730 7.845096 6.578364 7.846679 5.497237 8.933545 2.166273 5.513515 2.775960 3.285644 3.728222 2.514963 1.102046 1.793216 1.770079 0.000000 4.272558 5.431124 4.314748 6.410945 4.342738 5.370022 6.212413 3.438182 2.557609 6.376758 4.487912 5.899321 4.616255 6.777558 1.497245 5.754335 2.565408 2.987265 2.740635 3.492862 2.576433 2.759114 3.022453 3.496576 0.000000 4.345242 5.090423 3.965372 5.972255 3.852275 5.239795 6.120090 3.393869 2.714158 6.680218 5.060443 6.351990 4.987055 7.254888 2.168872 6.347214 3.500376 3.992592 3.724434 4.293291 2.756245 2.480190 3.273984 3.716932 1.101940 0.000000 3.880767 5.363886 4.447737 6.380166 4.726205 5.044308 5.767310 3.376543 2.634213 5.450436 3.454976 4.863360 3.926554 5.700425 2.153034 5.284383 2.754268 3.272858 2.471392 3.709034 3.485959 3.709153 4.024086 4.260513 1.099867 1.795659 0.000000 5.353061 6.530297 5.387315 7.496957 5.325289 6.473059 7.300381 4.537521 3.623039 7.207262 5.095947 6.552858 5.562472 7.311209 2.155359 6.588094 2.963350 2.971860 3.205458 3.983479 3.027803 3.288149 3.074636 4.034129 1.108912 1.774131 1.770725 0.000000 2.584679 4.771855 4.465897 5.796766 5.276173 3.783128 4.105378 3.152461 3.000813 2.862878 1.263852 2.454671 1.503105 3.533638 3.812267 3.069952 3.527052 4.357985 2.602377 3.940428 5.158029 5.534501 5.962185 5.404085 3.733226 4.297693 2.850407 4.513405 0.000000 2.495597 4.173167 4.639665 4.907798 5.701587 2.808405 2.429890 3.793067 4.319818 1.263017 2.854760 2.447010 1.507447 3.526684 5.858232 3.083516 5.701790 6.672249 4.926072 5.759610 6.918129 7.096311 7.901167 6.917876 5.912593 6.165028 5.130863 6.852954 2.591080 0.000000 4.928659 7.008465 6.627032 8.005994 7.313349 6.050840 6.276504 5.341546 4.971274 3.921529 1.530636 2.579672 3.814307 2.864060 5.027894 5.061307 4.631626 4.989948 3.612943 5.371595 6.520787 6.945599 7.042964 7.023146 4.434290 5.124024 3.379898 4.717721 2.425588 4.378368 0.000000 4.812184 6.159678 6.819322 6.674067 7.878731 4.848697 4.168273 6.082852 6.600265 1.529997 3.924515 2.587524 3.819197 2.880270 8.017186 5.117591 7.830668 8.698399 6.919171 8.001385 9.182194 9.315725 10.127299 9.277456 7.806070 8.022832 6.868801 8.635855 4.382915 2.421004 5.140846 0.000000 4.985130 6.983022 6.353419 8.027029 6.876343 6.223428 6.647295 5.063092 4.463044 4.894050 2.363462 3.729877 4.152588 4.174989 4.057538 5.242518 3.692812 3.892638 2.808158 4.586889 5.541307 6.026751 5.931669 6.137524 3.419939 4.245568 2.482106 3.527671 2.650036 5.075309 1.331707 6.241126 0.000000 5.890257 8.059919 7.712817 9.062236 8.423590 7.016941 7.156837 6.382509 5.988528 4.432781 2.360483 2.991590 4.573115 2.904288 5.924211 5.349717 5.241947 5.442963 4.190010 5.886140 7.417044 7.967998 7.862136 7.840019 5.496395 6.295385 4.510290 5.666658 3.314865 5.028144 1.329672 5.517664 2.149326 0.000000 5.570412 7.465310 7.149409 8.394688 7.813983 6.552667 6.729713 5.981313 5.690201 4.290613 2.359987 2.951562 4.613356 2.934134 5.794310 6.183409 5.660172 6.003743 4.723236 6.483575 7.247084 7.516543 7.757490 7.867433 4.904259 5.395347 3.837265 5.114550 3.337167 4.927112 1.333853 5.266284 2.151204 2.160796 0.000000 5.792582 7.268190 7.897554 7.799623 8.965445 5.917929 5.222988 7.075502 7.518202 2.361647 4.470821 3.028156 4.590967 2.955508 8.817594 5.418008 8.431728 9.227049 7.462057 8.551025 10.034518 10.276805 10.939776 10.080941 8.681387 9.018217 7.713367 9.451675 5.066850 3.300026 5.549238 1.329910 6.735395 5.612116 5.761211 0.000000 4.799384 5.720870 6.606258 6.049628 7.677012 4.480239 3.610998 6.102844 6.790826 2.356892 4.879500 3.727128 4.143572 4.185294 8.423066 5.320381 8.334379 9.289399 7.527192 8.385045 9.437386 9.488688 10.450560 9.433401 8.325385 8.433356 7.488123 9.250174 5.059349 2.637908 6.226065 1.328867 7.214505 6.697894 6.394362 2.152102 0.000000 5.467690 6.696111 7.326371 7.170217 8.337387 5.488647 4.873218 6.637252 7.127039 2.357598 4.268750 2.936348 4.609831 2.922805 8.466061 6.221592 8.423542 9.252202 7.501532 8.738810 9.663828 9.706396 10.581334 9.891289 8.023248 8.146499 7.044979 8.790511 4.906958 3.344722 5.242349 1.334882 6.391899 5.703955 5.023987 2.160491 2.151183 0.000000 C12H13BF6IN4O(2) 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 0 467.8604891999999 AuxInfo=1/0/N:2,3,12,10,11,1,32,31,13,36,37,38,33,34,35,16,6,8,30,29,14;17,21,25,15/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(17,18)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.4,19.2,20.2,21.1;4.3/rA:38nC3C3C3HHNHNHC3C3C3B4O1C3ICHHHCHHHCHHHN2N2CCFFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s13;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s11s13;s10s13;s11;s10;s31;s31;s31;s32;s32;s32;/rC:-.972,-1.4398,1.0214;-1.7063,-3.0575,2.3761;-2.7365,-2.1956,2.1509;-1.6521,-3.9634,2.9709;-3.7605,-2.2023,2.5105;-.6342,-2.5592,1.6719;.3092,-2.9344,1.595;-2.2521,-1.2105,1.3203;-2.7951,-.4069,.9512;2.3797,-.3252,.3973;.7782,1.6127,.0469;2.2176,1.1498,.1103;.0381,-.6498,.051;3.1526,1.8984,-.0192;-3.9992,1.0706,.4482;-.4491,-1.3892,-2.059;-3.5649,1.2635,-.9701;-4.1101,2.1132,-1.4296;-2.4907,1.4912,-1.03;-3.7703,.3773,-1.5907;-5.313,.3985,.7062;-5.4267,.0955,1.76;-6.1561,1.0848,.4866;-5.4567,-.4853,.0637;-3.4555,2.0061,1.483;-3.6432,1.6482,2.5082;-2.3757,2.1637,1.3454;-3.9339,3.0031,1.4004;-.2155,.8317,.0476;1.4221,-1.1485,.38;.5656,3.1273,-.0124;3.7901,-.8038,.7475;-.7311,3.4304,-.0154;1.1042,3.6421,-1.1138;1.1172,3.7239,1.0454;4.6169,-.6553,-.2835;3.7829,-2.0881,1.0888;4.2775,-.1119,1.7798; 0.1848574 0.1335023 0.1092627 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1098 1098 1098 1098 1098 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1680.52945525783 -1680.69840884925 -0.168953591427 -1681.21740832701 -0.518999477759 -1681.21914721942 -0.001738892407 -1681.21918154482 -0.000034325401 -1681.21919837560 -0.000016830773 -1681.21919963160 -0.000001256006 -1681.21919987570 -0.000000244099 -1681.21919989439 -0.000000018694 -1681.21919989786 -0.000000003465 -1681.21919989875 -0.000000000889 -1681.21919989898 -0.000000000232 -1681.21919989908 -0.000000000100 -1681.21919990 13 0.7545 1.491152711976e+03 -9.350573018149e+03 3.446259685268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570340476 LenY= 1569089434 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7545 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 C C C H H N H N H C C C B O C I C H H H C H H H C H H H N N C C F F F F F F 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 14 13 13 19 19 19 19 19 19 0.00267 0.00180 0.00056 0.00015 0.00012 0.00422 0.00023 0.08451 -0.00213 -0.00000 0.00003 -0.00002 0.00008 0.00001 0.08232 0.00000 -0.01917 0.02704 0.00562 0.00555 -0.02038 0.00455 0.02641 0.00619 -0.01985 0.00433 0.00670 0.02685 -0.00014 -0.00007 0.00002 -0.00000 0.00043 0.00001 0.00003 0.00000 -0.00000 -0.00000 2.99610 2.02214 0.62880 0.67752 0.53106 1.36379 1.03592 27.30488 -9.52087 -0.00344 0.03120 -0.01833 0.10916 -0.00444 92.54750 0.00035 -21.54999 120.86560 25.13690 24.81599 -22.91068 20.35138 118.03121 27.68086 -22.31636 19.35553 29.96792 120.03739 -0.04537 -0.02200 0.02120 -0.00143 1.80767 0.02291 0.13656 0.01332 -0.00103 -0.00720 1.06908 0.72155 0.22437 0.24176 0.18950 0.48663 0.36964 9.74306 -3.39728 -0.00123 0.01113 -0.00654 0.03895 -0.00159 33.02325 0.00013 -7.68957 43.12785 8.96947 8.85496 -8.17510 7.26188 42.11647 9.87722 -7.96303 6.90654 10.69330 42.83232 -0.01619 -0.00785 0.00757 -0.00051 0.64502 0.00817 0.04873 0.00475 -0.00037 -0.00257 0.99939 0.67451 0.20975 0.22600 0.17714 0.45491 0.34555 9.10793 -3.17582 -0.00115 0.01041 -0.00612 0.03641 -0.00148 30.87052 0.00012 -7.18830 40.31643 8.38477 8.27772 -7.64218 6.78849 39.37097 9.23334 -7.44394 6.45631 9.99622 40.04016 -0.01513 -0.00734 0.00707 -0.00048 0.60297 0.00764 0.04555 0.00444 -0.00034 -0.00240 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 0.007389 -0.000367 -0.003113 -0.000500 -0.002372 0.000652 0.000691 -0.008282 0.003156 0.001030 0.002297 0.001220 0.003113 0.000588 0.018069 0.000561 -0.010509 -0.006627 0.001874 -0.007743 0.022867 0.004667 0.012936 0.005330 -0.010370 -0.007589 0.003945 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON07 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1681.2191999 S2=0.75451 S2-1=0. 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