Gaussian 16 GINC-BERON203 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:2,3,12,10,11,1,29,30,13,36,37,38,33,34,35,6,8,31,32,14;17,21,25,15,16/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;/rA:38nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHCCN2N2FFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s10s13;s11s13;s30;s30;s30;s29;s29;s29;/rC:-5.24,0,.8686;-7.3968,.6732,.6131;-7.3969,-.673,.6131;-8.2466,1.3527,.5747;-8.2467,-1.3524,.5749;-6.0735,1.1233,.4323;-5.8128,2.0105,.8447;-6.0736,-1.1231,.4323;-5.813,-2.0104,.8447;-1.848,1.2229,-.2799;-1.848,-1.2231,-.2799;-1.1146,-.0001,-.6045;-3.7369,0,.3434;.0449,-.0002,-1.0712;.1096,3.1248,4.8718;-.8185,2.2585,3.007;.4578,4.5736,4.5677;1.185,4.6542,3.7472;-.436,5.1598,4.3095;.9123,4.9955,5.4788;-.9251,3.0137,5.9806;-1.1971,1.9675,6.1806;-.4703,3.4358,6.8915;-1.8377,3.5789,5.7418;1.3504,2.3002,5.1758;1.1034,1.2463,5.3665;2.0868,2.3555,4.3616;1.8027,2.7237,6.0858;-1.0842,2.535,-.4499;-1.0843,-2.5351,-.4498;-3.0609,1.2649,.1648;-3.0609,-1.2649,.1647;-.6825,-2.7276,-1.7128;.0145,-2.5669,.3245;-1.8242,-3.5892,-.1111;-.6828,2.7277,-1.713;.0147,2.5668,.3241;-1.8241,3.589,-.1109; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=9_a_tBuI.log chk=9_a_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 12 12 14 14 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 12.0000000 12.0000000 14.0030740 14.0030740 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 0 0 2 2 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 10 10 10 11 11 11 12 13 13 15 15 15 15 16 17 17 17 21 21 21 25 25 25 29 29 29 30 30 30 6 8 13 3 4 6 5 8 7 9 12 29 31 12 30 32 14 31 32 16 17 21 25 37 18 19 20 22 23 24 26 27 28 36 37 38 33 34 35 1.4652 1.4652 1.5922 1.3462 1.0887 1.4094 1.0887 1.4094 1.0126 1.0126 1.4625 1.5276 1.2925 1.4625 1.5276 1.2925 1.2499 1.4453 1.4453 2.256 1.5207 1.5207 1.5205 2.8261 1.0993 1.0997 1.1022 1.0993 1.1022 1.0997 1.0992 1.0992 1.1009 1.3393 1.3445 1.3316 1.3393 1.3445 1.3317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 29 12 12 30 10 10 11 1 1 31 16 16 16 17 17 21 15 15 15 15 18 18 19 15 15 15 22 22 23 15 15 15 26 26 27 10 10 10 36 36 37 11 11 11 33 33 34 10 11 16 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 30 31 32 37 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 29 31 31 30 32 32 11 14 14 31 32 32 17 21 25 21 25 25 37 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 36 37 38 37 38 38 33 34 35 34 35 35 13 13 29 100.0973 116.0274 116.0302 128.6138 108.6243 121.9416 128.6147 108.6253 121.9412 104.5424 113.8264 117.9899 104.543 113.8274 117.9893 116.2876 125.0297 118.6569 116.2819 125.0309 118.6615 113.4898 123.2361 123.2305 118.837 118.8377 122.1339 107.1405 107.1411 107.0182 111.7941 111.7047 111.7055 128.4282 111.7508 111.6371 107.0852 108.8707 108.4303 108.9717 111.7506 107.0857 111.6361 108.4317 108.8705 108.9713 111.8005 111.799 106.9733 109.1055 108.5197 108.5215 112.2294 111.4038 111.946 107.1279 107.0214 106.79 112.2307 111.4001 111.9474 107.1309 107.0195 106.7899 116.9417 116.9415 107.6323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 29 29 31 31 12 12 12 31 31 31 12 29 30 30 32 32 12 12 12 32 32 32 12 30 1 32 1 31 17 21 25 16 16 16 21 21 21 25 25 25 16 16 16 17 17 17 25 25 25 16 16 16 17 17 17 21 21 21 15 10 36 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 29 29 29 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 29 29 29 29 29 29 31 31 12 12 12 12 30 30 30 30 30 30 32 32 31 31 32 32 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 37 37 37 37 2 7 2 7 3 9 3 9 31 32 31 32 5 8 5 8 1 7 1 7 1 9 1 9 11 14 11 14 36 37 38 36 37 38 13 13 10 14 10 14 33 34 35 33 34 35 13 13 10 10 11 11 37 37 37 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 29 16 16 16 34.5627 164.6966 160.2256 -69.6405 -34.5627 -164.6969 -160.2237 69.642 33.9073 -151.0116 151.0123 -33.9067 -0.0089 169.6303 -169.6389 0.0003 -22.608 -150.233 166.9325 39.3076 22.6076 150.2339 -166.9243 -39.2979 173.5547 -4.1126 -4.5659 177.7667 60.647 -59.4798 -178.9809 -121.1067 118.7664 -0.7346 -0.389 -178.4688 -173.5545 4.113 4.5703 -177.7622 -60.6316 59.4974 178.9969 121.1182 -118.7527 0.7467 0.3812 178.4651 -179.1089 5.98 179.1128 -5.9761 43.3374 163.4506 -76.6053 -61.3267 60.874 -179.9291 -178.423 -56.2223 62.9746 55.5719 177.7726 -63.0305 61.3127 179.9169 -60.8869 178.4086 -62.9872 56.209 -55.5868 63.0175 -177.7863 -61.3344 61.3248 179.9959 -178.307 -55.6478 63.0233 55.6393 178.2985 -63.0304 -147.9654 -58.9822 177.9251 63.5356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2623.8605089931 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 44 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00045 0.00377 0.00404 0.00481 0.00491 0.00495 0.00631 0.00951 0.01044 0.01094 0.01163 0.01303 0.01414 0.01640 0.01736 0.02064 0.02189 0.02351 0.02396 0.02934 0.03368 0.04358 0.04517 0.04877 0.05461 0.05468 0.05473 0.05700 0.05811 0.05812 0.05846 0.06320 0.06370 0.09526 0.09832 0.10175 0.10766 0.11042 0.11486 0.15714 0.15887 0.15939 0.15998 0.16001 0.16002 0.16004 0.16007 0.16011 0.16015 0.16030 0.16045 0.16311 0.16385 0.16743 0.18749 0.19979 0.21328 0.22289 0.23136 0.24390 0.24756 0.24970 0.25020 0.25029 0.25108 0.25232 0.25312 0.26439 0.27438 0.28667 0.29857 0.30321 0.30345 0.30356 0.30549 0.33446 0.33462 0.33593 0.33710 0.33722 0.33765 0.33773 0.33775 0.33833 0.34630 0.34818 0.34967 0.34989 0.35891 0.37771 0.38341 0.40969 0.41679 0.45551 0.46009 0.49149 0.55131 0.56641 0.57795 0.58880 0.59119 0.59721 0.60513 0.63695 0.70791 0.83615 1.85634 -3.32745519e-09 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 D81 D82 D83 D84 D85 D86 2.52817 2.53416 2.98343 2.57831 2.05102 2.59745 2.05074 2.59429 1.94297 1.92644 2.78837 2.88934 2.45220 2.78078 2.88686 2.44871 2.33240 2.69127 2.69572 4.17843 2.88262 2.88480 2.88261 9.82092 2.07727 2.07766 2.08545 2.07989 2.08522 2.07988 2.07766 2.07727 2.08545 2.51831 2.51834 2.52043 2.51915 2.51912 2.51954 1.84719 2.30318 2.13282 2.28330 1.85967 2.14022 2.28360 1.85216 2.14742 1.93063 2.13322 2.21934 1.93513 2.08971 2.25834 2.02728 2.17467 2.08124 2.04813 2.16128 2.07378 1.99564 2.14327 2.14428 2.11973 1.96559 2.19787 1.88005 1.87946 1.88006 1.93930 1.94254 1.93929 2.79379 1.94922 1.95206 1.90038 1.89064 1.88353 1.88577 1.94847 1.90288 1.94849 1.87888 1.90363 1.87888 1.95207 1.94923 1.90037 1.89064 1.88577 1.88353 1.94102 1.94094 1.94392 1.89048 1.87219 1.87218 1.94274 1.94275 1.93639 1.88882 1.87511 1.87511 2.01077 2.02616 0.81119 -0.00001 -3.14158 -3.14157 0.00005 0.00005 3.14157 -3.14157 -0.00005 -0.00002 3.14153 -3.14157 -0.00002 -0.00003 -3.14158 -3.14158 0.00005 -0.00003 3.14153 -3.14158 -0.00002 -0.00007 -3.14158 3.14156 0.00005 -3.14150 0.00003 0.00023 -3.14142 1.05385 -1.05469 3.14120 -2.08788 2.08676 -0.00053 -0.00012 -3.14157 3.14146 -0.00007 -0.00017 3.14148 -1.05434 1.05450 -3.14150 2.08729 -2.08705 0.00013 0.00002 3.14157 3.14148 -0.00006 -3.14143 0.00012 1.70462 -2.48556 -0.39256 -1.05990 1.06234 -3.13811 -3.11461 -0.99237 1.09036 0.99737 3.11961 -1.08085 1.06802 -3.14156 -1.06793 3.12308 -1.08649 0.98713 -0.98705 1.08656 -3.12300 -1.06223 1.06001 3.13822 -3.11949 -0.99725 1.08096 0.99248 3.11472 -1.09026 -2.54120 -1.60148 2.54370 0.52801 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00003 0.00001 -0.00005 -0.00003 0.00026 0.00026 0.00026 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00026 0.00001 0.00001 0.00000 -0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00005 0.00002 0.00003 -0.00001 -0.00000 0.00006 -0.00001 0.00003 -0.00003 -0.00007 -0.00006 -0.00012 -0.00011 0.00020 0.00022 0.00020 0.00024 0.00027 0.00025 0.00007 0.00002 0.00007 0.00006 0.00008 0.00007 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00005 0.00003 -0.00008 -0.00006 0.00008 0.00008 0.00008 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00023 -0.00010 -0.00007 -0.00007 2.52816 2.53414 2.98343 2.57830 2.05102 2.59745 2.05074 2.59429 1.94297 1.92644 2.78838 2.88933 2.45221 2.78078 2.88686 2.44871 2.33239 2.69127 2.69571 4.17842 2.88261 2.88479 2.88261 9.82138 2.07727 2.07766 2.08545 2.07989 2.08522 2.07989 2.07766 2.07727 2.08545 2.51832 2.51834 2.52042 2.51914 2.51913 2.51954 1.84720 2.30319 2.13279 2.28330 1.85967 2.14021 2.28361 1.85216 2.14741 1.93061 2.13320 2.21937 1.93513 2.08972 2.25834 2.02727 2.17466 2.08125 2.04813 2.16128 2.07377 1.99563 2.14328 2.14427 2.11975 1.96557 2.19787 1.88006 1.87947 1.88005 1.93930 1.94254 1.93929 2.79374 1.94922 1.95206 1.90038 1.89064 1.88353 1.88577 1.94849 1.90288 1.94849 1.87889 1.90362 1.87888 1.95207 1.94922 1.90038 1.89064 1.88577 1.88353 1.94100 1.94093 1.94395 1.89048 1.87219 1.87219 1.94275 1.94275 1.93639 1.88882 1.87511 1.87511 2.01077 2.02615 0.81093 -0.00000 -3.14157 -3.14157 0.00005 0.00001 3.14158 3.14158 -0.00003 -0.00003 3.14154 -3.14159 -0.00002 -0.00001 3.14159 3.14158 0.00001 -0.00000 3.14156 -3.14159 -0.00002 -0.00001 -3.14158 -3.14159 0.00002 -3.14157 -0.00003 0.00012 -3.14153 1.05404 -1.05447 3.14140 -2.08764 2.08703 -0.00028 -0.00006 -3.14155 3.14153 -0.00002 -0.00009 3.14155 -1.05436 1.05449 -3.14153 2.08725 -2.08708 0.00009 0.00002 3.14158 3.14153 -0.00003 -3.14151 0.00005 1.70470 -2.48548 -0.39248 -1.05993 1.06232 -3.13814 -3.11464 -0.99240 1.09033 0.99733 3.11957 -1.08088 1.06798 -3.14158 -1.06796 3.12306 -1.08651 0.98711 -0.98708 1.08654 -3.12302 -1.06226 1.05998 3.13819 -3.11952 -0.99728 1.08093 0.99245 3.11469 -1.09028 -2.54097 -1.60159 2.54363 0.52794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000836 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.906871e-09 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 10 10 10 11 11 11 12 13 13 15 15 15 15 16 17 17 17 21 21 21 25 25 25 29 29 29 30 30 30 6 8 13 3 4 6 5 8 7 9 12 29 31 12 30 32 14 31 32 16 17 21 25 37 18 19 20 22 23 24 26 27 28 36 37 38 33 34 35 1.3379 1.341 1.5788 1.3644 1.0854 1.3745 1.0852 1.3728 1.0282 1.0194 1.4755 1.529 1.2976 1.4715 1.5277 1.2958 1.2343 1.4242 1.4265 2.2111 1.5254 1.5266 1.5254 5.197 1.0992 1.0995 1.1036 1.1006 1.1034 1.1006 1.0994 1.0992 1.1036 1.3326 1.3326 1.3338 1.3331 1.3331 1.3333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 29 12 12 30 10 10 11 1 1 31 16 16 16 17 17 21 15 15 15 15 18 18 19 15 15 15 22 22 23 15 15 15 26 26 27 10 10 10 36 36 37 11 11 11 33 33 34 10 11 16 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 30 31 32 37 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 29 31 31 30 32 32 11 14 14 31 32 32 17 21 25 21 25 25 37 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 36 37 38 37 38 38 33 34 35 34 35 35 13 13 29 105.8361 131.9625 122.2014 130.8233 106.5512 122.6255 130.8408 106.121 123.0381 110.6167 122.2244 127.1589 110.875 119.7315 129.3935 116.1545 124.5993 119.2462 117.3492 123.8321 118.8186 114.3415 122.8002 122.8583 121.4515 112.6201 125.9284 107.7191 107.6853 107.7196 111.1136 111.2993 111.1131 160.0724 111.6821 111.8446 108.8837 108.3259 107.9186 108.0466 111.6392 109.0272 111.6405 107.6521 109.07 107.652 111.8452 111.6824 108.8834 108.3255 108.0467 107.9183 111.2122 111.2079 111.3783 108.3165 107.2687 107.2682 111.311 111.3116 110.9471 108.2214 107.4356 107.4361 115.2085 116.0901 46.4776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 29 29 31 31 12 12 12 31 31 31 12 29 30 30 32 32 12 12 12 32 32 32 12 30 1 32 1 31 17 21 25 16 16 16 21 21 21 25 25 25 16 16 16 17 17 17 25 25 25 16 16 16 17 17 17 21 21 21 15 10 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 29 29 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 29 29 29 29 29 29 31 31 12 12 12 12 30 30 30 30 30 30 32 32 31 31 32 32 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 37 37 37 2 7 2 7 3 9 3 9 31 32 31 32 5 8 5 8 1 7 1 7 1 9 1 9 11 14 11 14 36 37 38 36 37 38 13 13 10 14 10 14 33 34 35 33 34 35 13 13 10 10 11 11 37 37 37 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 29 16 16 -0.0008 -179.999 -179.9989 0.0029 0.0028 179.9986 180.0011 -0.0031 -0.0011 179.9965 -179.9989 -0.0013 -0.0017 180.0006 180.0008 0.003 -0.0014 179.9967 -179.9992 -0.0011 -0.0037 -179.999 -180.0017 0.003 -179.9949 0.0017 0.0134 -179.99 60.3809 -60.4295 179.9774 -119.6269 119.5626 -0.0304 -0.0071 -179.9985 179.9924 -0.0042 -0.0099 179.9935 -60.4095 60.4186 -179.9949 119.5927 -119.5792 0.0073 0.0009 179.9986 179.9937 -0.0036 -179.9908 0.0067 97.6677 -142.4119 -22.492 -60.7278 60.8677 -179.8006 -178.4538 -56.8584 62.4733 57.1449 178.7404 -61.9279 61.1929 -179.9979 -61.188 178.9395 -62.2513 56.5585 -56.554 62.2552 -178.9349 -60.8614 60.7342 179.8067 -178.7338 -57.1382 61.9344 56.8647 178.4603 -62.4672 -145.6003 -91.7583 145.7434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0264499477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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AuxInfo=1/0/N:2,3,12,10,11,1,29,30,13,36,37,38,33,34,35,6,8,31,32,14;17,21,25,15,16/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;/rA:38nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHCCN2N2FFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s10s13;s11s13;s30;s30;s30;s29;s29;s29;/rC:.4265,2.32,.0001;-1.2324,3.8107,0;-.0562,4.5022,.0001;-2.2603,4.1591,0;.1395,5.5696,0;-.9022,2.4764,.0001;-1.5484,1.6767,.0002;.9408,3.5584,.0001;1.9522,3.6858,.0001;1.6338,-1.2494,.0002;3.5401,.3314,0;3.0987,-1.0724,-.0001;1.3376,1.0306,.0002;3.887,-2.0222,-.0004;-4.8431,.0381,-.0001;-2.7257,-.5988,0;-5.4966,-.5225,1.2591;-5.4592,-1.6209,1.2815;-5.0179,-.1416,2.1727;-6.5573,-.2184,1.2767;-4.8683,1.5644,.0002;-4.3819,1.9785,-.8962;-5.9172,1.9069,.0002;-4.3821,1.9782,.8967;-5.4963,-.522,-1.2597;-5.0174,-.1409,-2.173;-5.4591,-1.6204,-1.2824;-6.557,-.2178,-1.2774;1.1294,-2.6928,.0002;5.045,.594,-.0001;.7742,-.2774,.0002;2.7296,1.3424,.0001;5.6277,.073,1.0797;5.6275,.0734,-1.0802;5.3005,1.9025,.0001;1.5501,-3.3506,1.08;1.5489,-3.3501,-1.0805;-.2035,-2.742,.0009; 0.2636431 0.0914355 0.0706316 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= 440 440 440 440 440 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= 444 443 443 444 444 MxSgAt= 38 MxSgA2= 38. 1 0.7974 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 C C N N 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 13 13 14 14 19 19 19 19 19 19 -0.05102 0.00082 0.00087 -0.00044 -0.00045 0.07436 0.00047 0.07400 0.00047 0.03633 0.03660 -0.04222 0.05035 0.11748 0.00027 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00006 0.00000 0.00004 0.00001 -0.00005 0.00000 -0.00000 0.00000 -0.01177 -0.01170 -0.03491 -0.03583 0.00548 0.00494 -0.00061 0.00584 0.00362 -0.00062 -57.35531 0.92246 0.98045 -1.97189 -1.99245 24.02510 2.09427 23.90923 2.10916 40.84211 41.14920 -47.46070 72.22348 -71.21378 0.30782 0.00136 -0.01034 0.00783 0.01212 0.08128 0.06187 0.01926 0.17089 0.02341 -0.05231 0.00134 -0.00006 0.00491 -13.23527 -13.15421 -11.27955 -11.57578 23.04700 20.78137 -2.58028 24.57871 15.23284 -2.59421 -20.46580 0.32916 0.34985 -0.70362 -0.71096 8.57275 0.74729 8.53141 0.75260 14.57348 14.68306 -16.93516 25.77113 -25.41085 0.10984 0.00048 -0.00369 0.00279 0.00433 0.02900 0.02208 0.00687 0.06098 0.00835 -0.01866 0.00048 -0.00002 0.00175 -4.72267 -4.69375 -4.02482 -4.13053 8.22374 7.41531 -0.92071 8.77030 5.43545 -0.92568 -19.13167 0.30770 0.32704 -0.65775 -0.66461 8.01391 0.69857 7.97526 0.70354 13.62346 13.72590 -15.83118 24.09116 -23.75436 0.10268 0.00045 -0.00345 0.00261 0.00404 0.02711 0.02064 0.00642 0.05700 0.00781 -0.01745 0.00045 -0.00002 0.00164 -4.41481 -4.38777 -3.76245 -3.86126 7.68765 6.93192 -0.86069 8.19858 5.08113 -0.86534 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 0.009173 -0.013556 -0.008203 -0.003094 0.001336 -0.034543 0.009144 -0.011940 -0.007434 0.057277 0.091602 -0.033161 0.073959 0.466923 0.001484 0.001645 0.000613 0.000691 0.000528 0.000418 0.000404 0.000361 0.000318 0.000407 0.000574 0.000471 0.000701 0.000389 0.001103 0.000513 -0.046682 -0.052935 -0.014425 -0.019357 0.002101 -0.006482 0.012336 0.000068 -0.005818 0.002826 0.004467 0.004041 -0.000287 -0.038386 -0.005136 -0.030506 -0.002951 -0.120407 -0.116558 0.051705 -0.082089 -0.649354 -0.000762 -0.000458 -0.000269 -0.000317 -0.000192 -0.000189 -0.000182 -0.000231 -0.000153 -0.000097 -0.000326 -0.000355 -0.000361 -0.000221 -0.001360 -0.002334 0.064725 0.066913 0.033096 0.030856 -0.003819 -0.004281 -0.003202 -0.000006 -0.003355 0.010730 0.003736 -0.000947 -0.001049 0.072928 -0.004007 0.042447 0.010385 0.063130 0.024956 -0.018544 0.008130 0.182430 -0.000721 -0.001186 -0.000345 -0.000374 -0.000337 -0.000229 -0.000222 -0.000131 -0.000165 -0.000310 -0.000248 -0.000116 -0.000339 -0.000167 0.000256 0.001822 -0.018043 -0.013977 -0.018671 -0.011498 0.001718 0.010763 -0.009134 -0.000062 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 0.008374 -0.012513 -0.015737 0.000030 0.001948 -0.078415 -0.006277 -0.091541 -0.002641 -0.015176 -0.028757 0.010361 0.026719 -0.000627 -0.000545 -0.000602 -0.000193 -0.000128 -0.000289 -0.000124 -0.000284 -0.000232 -0.000164 -0.000334 -0.000030 -0.000004 0.000084 -0.000014 -0.001768 -0.000819 -0.005565 -0.001770 -0.011205 0.003120 0.000504 0.014453 0.018944 -0.001739 -0.004873 0.012066 0.012283 0.000109 -0.002425 0.124691 -0.006962 0.124297 -0.003450 0.173135 0.169975 -0.047806 0.128264 0.962170 0.000743 0.000598 0.000019 -0.000046 -0.000043 0.000049 0.000323 0.000407 0.000207 0.000218 0.000366 0.000513 0.000343 0.000243 -0.000861 -0.001139 -0.085270 -0.091768 -0.002807 0.000602 0.000623 -0.020374 -0.017074 0.002452 0.015530 -0.022777 -0.023203 0.001664 -0.002272 -0.116248 0.000847 -0.117063 0.006820 -0.011982 -0.017918 -0.010669 0.016818 0.000410 -0.000194 -0.000505 -0.000031 -0.000017 0.000009 -0.000021 -0.000179 -0.000180 -0.000083 -0.000124 -0.000036 -0.000020 0.000008 -0.000013 0.001624 0.001235 -0.009412 -0.008570 0.007441 0.014426 -0.001088 -0.019004 -0.011865 0.001831 -0.2834 0.7162 -0.6378 -0.591 0.3934 0.7043 0.7553 0.5765 0.3118 -0.023 0.0094 0.0136 -3.081 1.262 1.819 -1.099 0.45 0.649 -1.028 0.421 0.607 1 C 13 0.8692 0.4939 0.0246 -0.3682 0.6132 0.6988 0.3301 -0.6164 0.7149 -0.0203 -0.0156 0.0359 -2.727 -2.096 4.823 -0.973 -0.748 1.721 -0.91 -0.699 1.609 2 C 13 0.4881 0.7401 0.4627 0.7713 -0.1175 -0.6256 -0.4086 0.6622 -0.6281 -0.0204 -0.0158 0.0362 -2.74 -2.116 4.856 -0.978 -0.755 1.733 -0.914 -0.706 1.62 3 C 13 0.9983 0.0093 -0.0578 0.0581 -0.29 0.9553 0.0078 0.957 0.29 -0.0031 -0.0014 0.0045 -1.654 -0.771 2.425 -0.59 -0.275 0.865 -0.552 -0.257 0.809 4 H 1 0.2294 0.5089 0.8297 -0.6852 0.6899 -0.2336 0.6913 0.5149 -0.5069 -0.0031 -0.0015 0.0046 -1.661 -0.775 2.436 -0.593 -0.276 0.869 -0.554 -0.258 0.812 5 H 1 0.8725 0.2451 -0.4228 0.0155 0.8507 0.5254 0.4884 -0.465 0.7384 -0.117 -0.1116 0.2286 -4.512 -4.305 8.817 -1.61 -1.536 3.146 -1.505 -1.436 2.941 6 N 14 0.4617 0.6842 0.5646 0.0706 -0.6628 0.7454 0.8842 -0.3043 -0.3543 -0.0087 -0.0054 0.0141 -4.628 -2.892 7.52 -1.651 -1.032 2.683 -1.544 -0.965 2.508 7 H 1 0.0085 0.8086 0.5883 0.8409 0.3126 -0.4418 0.5412 -0.4985 0.6773 -0.1166 -0.1113 0.2279 -4.499 -4.292 8.791 -1.605 -1.531 3.137 -1.501 -1.432 2.932 8 N 14 0.9185 0.3947 0.025 -0.3456 0.8317 -0.4345 -0.1923 0.3904 0.9003 -0.0087 -0.0054 0.0141 -4.622 -2.89 7.512 -1.649 -1.031 2.681 -1.542 -0.964 2.506 9 H 1 0.2191 0.9653 -0.1423 -0.6794 0.2556 0.6879 0.7004 -0.054 0.7118 -0.1221 -0.1123 0.2344 -16.383 -15.072 31.454 -5.846 -5.378 11.224 -5.465 -5.027 10.492 10 C 13 0.3867 0.8564 -0.342 -0.5084 0.5074 0.6958 0.7694 -0.0952 0.6316 -0.1224 -0.1123 0.2347 -16.423 -15.071 31.495 -5.86 -5.378 11.238 -5.478 -5.027 10.506 11 C 13 0.7594 -0.0074 0.6506 -0.5979 0.3865 0.7022 0.2566 0.9223 -0.2891 -0.0742 0.0163 0.0579 -9.96 2.186 7.774 -3.554 0.78 2.774 -3.322 0.729 2.593 12 C 13 -0.5973 0.4057 0.6918 0.1632 0.9061 -0.3904 0.7852 0.1203 0.6074 -0.0927 -0.0845 0.1773 -15.88 -14.472 30.351 -5.666 -5.164 10.83 -5.297 -4.827 10.124 13 B 11 0.2542 0.9213 -0.2944 -0.6019 0.3889 0.6975 0.7571 -1.0E-4 0.6534 -0.6497 -0.6476 1.2973 47.009 46.863 -93.872 16.774 16.722 -33.496 15.68 15.632 -31.312 14 O 17 -0.2009 0.3482 0.9156 0.2985 0.912 -0.2813 0.933 -0.2167 0.2872 -0.001 -9.0E-4 0.0018 -0.129 -0.118 0.247 -0.046 -0.042 0.088 -0.043 -0.039 0.082 15 C 13 -0.0986 0.3965 0.9127 0.3421 0.8748 -0.343 0.9345 -0.2784 0.2219 -0.0015 -5.0E-4 0.002 -0.158 -0.053 0.211 -0.056 -0.019 0.075 -0.053 -0.018 0.071 16 I 127 0.0741 0.4604 0.8846 0.1928 0.8637 -0.4657 0.9784 -0.2051 0.0248 -4.0E-4 -3.0E-4 7.0E-4 -0.048 -0.04 0.088 -0.017 -0.014 0.031 -0.016 -0.013 0.029 17 C 13 0.0853 0.3901 0.9168 0.0971 0.9126 -0.3973 0.9916 -0.1229 -0.04 -4.0E-4 -3.0E-4 7.0E-4 -0.205 -0.173 0.378 -0.073 -0.062 0.135 -0.069 -0.058 0.126 18 H 1 0.0852 0.1084 0.9904 0.323 0.9374 -0.1304 0.9425 -0.3311 -0.0448 -3.0E-4 -3.0E-4 6.0E-4 -0.181 -0.156 0.337 -0.065 -0.056 0.12 -0.06 -0.052 0.112 19 H 1 0.0081 0.4066 0.9136 0.2081 0.8929 -0.3993 0.9781 -0.1934 0.0774 -2.0E-4 -2.0E-4 4.0E-4 -0.127 -0.111 0.238 -0.045 -0.04 0.085 -0.042 -0.037 0.079 20 H 1 -0.1639 0.5051 0.8474 0.5004 0.7828 -0.3698 0.8501 -0.3634 0.3811 -4.0E-4 -3.0E-4 7.0E-4 -0.052 -0.037 0.09 -0.019 -0.013 0.032 -0.017 -0.012 0.03 21 C 13 -0.2775 0.5204 0.8076 0.4944 0.7981 -0.3445 0.8238 -0.3036 0.4787 -4.0E-4 -3.0E-4 7.0E-4 -0.206 -0.158 0.365 -0.074 -0.056 0.13 -0.069 -0.053 0.122 22 H 1 -0.208 0.4021 0.8917 0.3959 0.8682 -0.2991 0.8944 -0.2908 0.3398 -3.0E-4 -2.0E-4 4.0E-4 -0.134 -0.106 0.24 -0.048 -0.038 0.086 -0.045 -0.035 0.08 23 H 1 -0.1737 0.2186 0.9602 0.4732 0.8736 -0.1132 0.8636 -0.4348 0.2552 -4.0E-4 -3.0E-4 6.0E-4 -0.201 -0.14 0.341 -0.072 -0.05 0.122 -0.067 -0.047 0.114 24 H 1 -0.3256 0.321 0.8894 0.1491 0.9463 -0.2869 0.9337 -0.0392 0.3559 -4.0E-4 -3.0E-4 7.0E-4 -0.053 -0.043 0.096 -0.019 -0.015 0.034 -0.018 -0.014 0.032 25 C 13 -0.4844 0.2407 0.8411 0.131 0.9705 -0.2023 0.865 -0.0121 0.5017 -4.0E-4 -4.0E-4 8.0E-4 -0.223 -0.187 0.41 -0.079 -0.067 0.146 -0.074 -0.062 0.137 26 H 1 -0.2944 0.2046 0.9335 -0.0072 0.9763 -0.2163 0.9556 0.0704 0.286 -4.0E-4 -4.0E-4 8.0E-4 -0.238 -0.194 0.432 -0.085 -0.069 0.154 -0.079 -0.065 0.144 27 H 1 -0.3412 0.1887 0.9209 0.0891 0.9817 -0.1681 0.9358 -0.0247 0.3518 -3.0E-4 -2.0E-4 5.0E-4 -0.139 -0.117 0.256 -0.05 -0.042 0.091 -0.046 -0.039 0.086 28 H 1 0.3154 0.8683 -0.3828 0.6349 0.1067 0.7652 0.7053 -0.4844 -0.5176 -0.0027 -2.0E-4 0.0029 -0.365 -0.031 0.396 -0.13 -0.011 0.141 -0.122 -0.01 0.132 29 C 13 0.1649 0.9618 -0.2186 0.8566 -0.0298 0.5151 -0.4889 0.2722 0.8288 -0.0028 -1.0E-4 0.0029 -0.37 -0.019 0.389 -0.132 -0.007 0.139 -0.123 -0.006 0.13 30 C 13 0.7615 0.056 0.6458 -0.6328 0.2803 0.7218 0.1406 0.9583 -0.2489 -0.1194 0.0531 0.0664 -4.605 2.046 2.559 -1.643 0.73 0.913 -1.536 0.683 0.854 31 N 14 0.7759 0.0348 0.6298 -0.5631 0.4883 0.6667 0.2843 0.872 -0.3985 -0.1275 0.0573 0.0703 -4.918 2.208 2.709 -1.755 0.788 0.967 -1.64 0.737 0.904 32 N 14 0.344 -0.0585 0.9371 0.913 0.2539 -0.3193 -0.2192 0.9655 0.1408 -0.0202 -0.0166 0.0367 -10.128 -8.317 18.444 -3.614 -2.968 6.581 -3.378 -2.774 6.152 33 F 19 0.9939 -0.0824 0.0731 -0.094 -0.2877 0.9531 0.0575 0.9542 0.2937 -0.0196 -0.0159 0.0355 -9.829 -7.992 17.821 -3.507 -2.852 6.359 -3.279 -2.666 5.944 34 F 19 -0.0991 0.9761 0.1937 -0.6193 -0.2128 0.7558 0.7789 -0.0451 0.6255 -0.0041 0.0015 0.0026 -2.052 0.76 1.292 -0.732 0.271 0.461 -0.684 0.254 0.431 35 F 19 0.8642 -0.3781 0.332 0.1076 0.7834 0.6121 -0.4915 -0.4932 0.7177 -0.0206 -0.0171 0.0378 -10.362 -8.61 18.972 -3.697 -3.072 6.77 -3.456 -2.872 6.328 36 F 19 0.297 0.3199 0.8997 -0.5919 0.801 -0.0894 0.7493 0.506 -0.4272 -0.019 -0.0159 0.0349 -9.536 -7.974 17.51 -3.403 -2.845 6.248 -3.181 -2.66 5.841 37 F 19 1.21017971e+00 4.93022374e+00 -1.17338267e+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 6 6 7 7 9 9 9 9 9 9 -0.032666236 0.000154541 -0.136124320 0.005034315 0.016042131 -0.022508273 0.004891793 -0.016053968 -0.022470011 0.001045643 -0.000131207 0.001701698 0.001047982 0.000139729 0.001689744 0.004656781 -0.061358343 0.084044292 0.005911275 0.011433089 -0.008267469 0.004676451 0.061273776 0.083960922 0.005764877 -0.011316652 -0.008388291 -0.005698710 0.011190230 0.000185896 -0.006082501 -0.011782103 0.001144101 0.029820500 0.000008604 -0.010009723 0.024426842 0.000100426 0.021137484 -0.028147012 0.000091416 0.010993881 -0.007249135 -0.007520538 -0.010212949 0.000657199 0.002646205 0.024836042 -0.000650787 -0.002362208 -0.000109695 -0.000353588 0.000309192 0.000186136 0.000947422 0.000503673 0.000498473 0.000453975 0.003026468 0.000043263 0.002095849 0.000539292 -0.000532583 -0.000047395 0.000408620 0.000163095 -0.002167692 0.000500110 0.002849993 0.000450317 -0.000012290 0.001059410 -0.001719248 0.001387060 -0.000172775 0.000650976 0.000204114 -0.000144977 -0.000065490 -0.000510656 0.000431930 0.003065295 -0.000980985 0.001827507 0.011019069 0.013065328 -0.004180504 0.011986820 -0.011459193 -0.000743422 -0.006032595 -0.004145584 0.001603282 -0.005264533 0.004149164 0.001569332 -0.004011907 0.003659515 0.003341343 -0.007248688 0.003569082 -0.002712636 -0.002163067 0.003462590 -0.000007989 -0.004005540 -0.003854742 0.003025375 -0.003079389 -0.002530723 -0.018572386 -0.001949869 -0.003845160 -0.001135196 0.136124320 0.020676362 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7859 0.7768 0.7792 0.7783 0.7777 0.7773 0.7780 0.7778 0.7777 0.7777 0.7778 0.7779 0.7779 0.7776 0.7767 0.7773 0.7774 0.7772 0.7771 0.7770 0.7770 0.7770 0.7772 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7771 0.7771 0.7771 0.7771 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7771 open 1 1 1 -1679.64971841289 -1679.64972163687 -0.000003223972 -1679.64972182885 -0.000000191979 -1679.64972183616 -0.000000007311 -1679.64972183933 -0.000000003172 -1679.64972183974 -0.000000000408 -1679.64972183985 -0.000000000114 -1679.64972183986 -0.000000000006 -1679.64972183988 -0.000000000020 -1679.64972183989 -0.000000000013 -1679.64972183991 -0.000000000017 -1679.64972184 11 0.7771 1.484423084351e+03 -9.072565460830e+03 3.311464486566e+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. 0.7771 (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 C C N N 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 13 13 14 14 19 19 19 19 19 19 -0.02403 0.00021 -0.00070 -0.00023 -0.00017 0.01209 -0.00062 0.01364 -0.00070 0.03895 0.03899 -0.04131 0.03425 0.13006 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.01308 -0.01309 -0.02906 -0.02871 0.00675 0.00675 -0.00079 0.00652 0.00654 -0.00075 -27.01484 0.23132 -0.79048 -1.04505 -0.75125 3.90659 -2.78942 4.40581 -3.10863 43.78810 43.83545 -46.43639 49.12009 -78.84119 0.04418 0.00005 -0.00506 0.00090 0.00106 0.00709 -0.00239 -0.00084 0.00385 -0.00083 -0.00506 0.00106 0.00090 0.00709 -14.70648 -14.72025 -9.38902 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0.82040 0.82533 0.84496 0.84923 0.85160 0.86093 0.87941 0.89627 0.92910 0.93618 0.94555 0.97074 0.97321 1.02103 1.02624 1.04572 1.06072 1.06269 1.08941 1.10435 1.12234 1.14468 1.14487 1.14747 1.14999 1.15344 1.16259 1.18251 1.19855 1.19958 1.20294 1.21236 1.21537 1.21697 1.22421 1.22921 1.23943 1.25268 1.25678 1.27727 1.29435 1.31401 1.31596 1.32083 1.32629 1.33946 1.35669 1.36468 1.39528 1.40443 1.43058 1.44792 1.46483 1.46595 1.47161 1.47481 1.49357 1.51819 1.52134 1.52429 1.55318 1.56276 1.57633 1.58430 1.58542 1.58745 1.59816 1.60060 1.60166 1.61302 1.62075 1.62670 1.63886 1.63929 1.64469 1.67116 1.68122 1.69855 1.70352 1.73531 1.74812 1.75588 1.78604 1.79187 1.79884 1.81480 1.81668 1.84561 1.84987 1.85999 1.86422 1.86458 1.86696 1.87151 1.88440 1.89218 1.90151 1.90315 1.91213 1.92926 1.93536 1.94853 1.96346 1.96526 1.97151 1.97284 1.97363 1.97614 1.98347 2.00578 2.02378 2.03167 2.04276 2.05092 2.05613 2.05635 2.06632 2.06719 2.08380 2.13005 2.17357 2.17592 2.18530 2.19098 2.21155 2.21523 2.22801 2.24348 2.25318 2.25533 2.27352 2.28163 2.33587 2.33979 2.38514 2.38903 2.40903 2.41359 2.43531 2.44660 2.44687 2.48831 2.50572 2.51129 2.51235 2.54468 2.56539 2.57731 2.58487 2.58814 2.59733 2.64389 2.68447 2.68527 2.71033 2.73595 2.75321 2.76331 2.76800 2.76861 2.78875 2.80477 2.83263 2.85271 2.88357 2.89673 2.91393 2.91918 2.92469 2.93341 2.94969 2.96169 2.99021 2.99265 3.01119 3.03895 3.09230 3.10909 3.11051 3.11125 3.11638 3.12874 3.14524 3.14619 3.15325 3.15352 3.15685 3.15903 3.16235 3.17164 3.18165 3.18858 3.20214 3.22347 3.22661 3.23486 3.25775 3.28985 3.30070 3.33889 3.35149 3.44473 3.45833 3.54179 3.55495 3.57681 3.62038 3.65412 3.66103 3.67973 3.71674 3.72614 3.73858 3.79697 3.80487 3.95666 3.95687 3.99290 4.00441 18.86155 19.02426 19.47276 56.67481 2-A. -4.26391963e+00 4.24262044e+00 1.53690773e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.8378 10.7837 0.0004 15.2887 -170.3631 -140.3706 -162.4173 5.0008 0.0026 -0.0009 -12.6461 17.3464 -4.7003 5.0008 0.0026 -0.0009 -327.1169 111.5240 0.0006 -40.2970 18.4846 0.0035 -6.5152 -29.1150 0.0034 -0.0057 -11460.5192 -3296.2218 -463.5413 126.3270 0.0283 185.5996 -0.0036 -0.0089 -0.0134 -2594.2877 -1972.4985 -781.6265 -0.0163 0.0057 30.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1679.6497218 0.777051 0. 0.750449 8.712E-9 3.949E-6 10.1547543,-2.5537486,-7.6010057,6.2479843,-2.6458066,-4.188622 C01 [X(C12H13B1F6I1N4O1)] -3.3838355 1.1457416 4.8391913 -0.000008428 -0.000001945 0.000009775 -0.000007354 -0.000002593 -0.000009258 0.000006019 -0.000001435 0.000007165 0.000000738 0.000000093 -0.000000506 0.000000612 -0.000001461 -0.000001548 -0.000001800 0.000000474 0.000000204 0.000005461 -0.000000770 -0.000002087 0.000003744 0.000005102 -0.000011102 -0.000000240 -0.000000111 0.000001247 0.000011611 -0.000001088 -0.000000536 0.000001225 -0.000001313 0.000004032 0.000001833 0.000007289 -0.000008997 0.000000648 -0.000003385 -0.000001291 -0.000002652 -0.000003468 0.000003684 -0.000002227 0.000001846 -0.000000355 0.000002385 0.000002409 -0.000000744 -0.000001256 -0.000004005 0.000001166 -0.000000227 0.000000495 0.000000508 -0.000000210 0.000000605 -0.000000118 -0.000000957 -0.000000365 0.000000096 0.000002137 -0.000000240 0.000000227 -0.000002254 0.000000849 -0.000000747 0.000000123 -0.000000252 0.000000082 -0.000000464 -0.000001442 -0.000000245 0.000001021 0.000000658 0.000000135 -0.000000633 -0.000000396 0.000000903 -0.000000748 -0.000000250 0.000000242 -0.000000369 -0.000000269 0.000000862 -0.000009820 0.000003029 0.000017334 -0.000003428 0.000009611 -0.000005090 -0.000004891 0.000001929 0.000000550 -0.000001407 0.000000243 0.000002215 0.000000116 -0.000002578 0.000003780 0.000004948 -0.000005331 -0.000000416 0.000001080 -0.000000273 -0.000000327 -0.000001077 0.000003196 -0.000004000 0.000005125 -0.000006018 -0.000003809 0.000001616 0.000001162 -0.000003031 467.8604891999999 AuxInfo=1/0/N:2,3,12,10,11,1,29,30,13,36,37,38,33,34,35,6,8,31,32,14;17,21,25,15,16/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;/rA:38nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHCCN2N2FFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s10s13;s11s13;s30;s30;s30;s29;s29;s29;/rC:-3.7431,-.0783,1.4322;-4.9167,.417,3.2628;-5.646,-.477,2.5344;-5.1302,.9025,4.2098;-6.6178,-.9214,2.7235;-3.7566,.6405,2.5604;-2.9811,1.262,2.8239;-4.8979,-.7599,1.4186;-5.1078,-1.3835,.64;-.6702,.3324,-.7095;-2.2629,-1.2594,-1.7401;-.9673,-.5688,-1.8395;-2.6782,-.2042,.2734;-.1939,-.7294,-2.7879;-1.2046,3.6734,4.9615;-.837,2.6482,3.0372;-1.1958,5.1756,4.6964;-.2283,5.5119,4.2974;-1.9832,5.4706,3.9881;-1.3743,5.7071,5.6469;-2.5654,3.2143,5.479;-2.5872,2.1281,5.6555;-2.7716,3.7138,6.4411;-3.3755,3.4819,4.7836;-.0884,3.2736,5.9212;-.0725,2.1891,6.1012;.899,3.5758,5.5442;-.2515,3.7784,6.8889;.6667,1.0719,-.7707;-2.6403,-2.2101,-2.8747;-1.4566,.5273,.3041;-3.0889,-1.105,-.7536;-2.7054,-1.5697,-4.042;-1.7557,-3.2005,-2.9913;-3.8333,-2.7638,-2.6557;.7392,1.8484,-1.8513;1.6892,.2177,-.7994;.8369,1.8575,.2936; Gaussian 16 GINC-BERON203 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:2,3,12,10,11,1,29,30,13,36,37,38,33,34,35,6,8,31,32,14;17,21,25,15,16/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;/rA:38nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHCCN2N2FFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s10s13;s11s13;s30;s30;s30;s29;s29;s29;/rC:-3.7431,-.0783,1.4322;-4.9167,.417,3.2628;-5.646,-.477,2.5344;-5.1302,.9025,4.2098;-6.6178,-.9214,2.7235;-3.7566,.6405,2.5604;-2.9811,1.262,2.8239;-4.8979,-.7599,1.4186;-5.1078,-1.3835,.64;-.6702,.3324,-.7095;-2.2629,-1.2594,-1.7401;-.9673,-.5688,-1.8395;-2.6782,-.2042,.2734;-.1939,-.7294,-2.7879;-1.2046,3.6734,4.9615;-.837,2.6482,3.0372;-1.1958,5.1756,4.6964;-.2283,5.5119,4.2974;-1.9832,5.4706,3.9881;-1.3743,5.7071,5.6469;-2.5654,3.2143,5.479;-2.5872,2.1281,5.6555;-2.7716,3.7138,6.4411;-3.3755,3.4819,4.7836;-.0884,3.2736,5.9212;-.0725,2.1891,6.1012;.899,3.5758,5.5442;-.2515,3.7784,6.8889;.6667,1.0719,-.7707;-2.6403,-2.2101,-2.8747;-1.4566,.5273,.3041;-3.0889,-1.105,-.7536;-2.7054,-1.5697,-4.042;-1.7557,-3.2005,-2.9913;-3.8333,-2.7638,-2.6557;.7392,1.8484,-1.8513;1.6892,.2177,-.7994;.8369,1.8575,.2936; 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 12 12 14 14 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 12.0000000 12.0000000 14.0030740 14.0030740 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 0 0 2 2 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 3.6000000 3.6000000 4.5500000 4.5500000 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_a_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 10 10 10 11 11 11 12 13 13 15 15 15 15 16 17 17 17 21 21 21 25 25 25 29 29 29 30 30 30 6 8 13 3 4 6 5 8 7 9 12 29 31 12 30 32 14 31 32 16 17 21 25 37 18 19 20 22 23 24 26 27 28 36 37 38 33 34 35 1.3379 1.341 1.5788 1.3644 1.0854 1.3745 1.0852 1.3728 1.0282 1.0194 1.4755 1.529 1.2976 1.4715 1.5277 1.2958 1.2343 1.4242 1.4265 2.2111 1.5254 1.5266 1.5254 5.197 1.0992 1.0995 1.1036 1.1006 1.1034 1.1006 1.0994 1.0992 1.1036 1.3326 1.3326 1.3338 1.3331 1.3331 1.3333 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 12 12 29 12 12 30 10 10 11 1 1 31 16 16 16 17 17 21 15 15 15 15 18 18 19 15 15 15 22 22 23 15 15 15 26 26 27 10 10 10 36 36 37 11 11 11 33 33 34 10 11 16 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 30 31 32 37 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 29 31 31 30 32 32 11 14 14 31 32 32 17 21 25 21 25 25 37 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 36 37 38 37 38 38 33 34 35 34 35 35 13 13 29 105.8361 131.9625 122.2014 130.8233 106.5512 122.6255 130.8408 106.121 123.0381 110.6167 122.2244 127.1589 110.875 119.7315 129.3935 116.1545 124.5993 119.2462 117.3492 123.8321 118.8186 114.3415 122.8002 122.8583 121.4515 112.6201 125.9284 107.7191 107.6853 107.7196 111.1136 111.2993 111.1131 160.0724 111.6821 111.8446 108.8837 108.3259 107.9186 108.0466 111.6392 109.0272 111.6405 107.6521 109.07 107.652 111.8452 111.6824 108.8834 108.3255 108.0467 107.9183 111.2122 111.2079 111.3783 108.3165 107.2687 107.2682 111.311 111.3116 110.9471 108.2214 107.4356 107.4361 115.2085 116.0901 46.4776 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 D81 D82 D83 D84 D85 D86 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 29 29 31 31 12 12 12 31 31 31 12 29 30 30 32 32 12 12 12 32 32 32 12 30 1 32 1 31 17 21 25 16 16 16 21 21 21 25 25 25 16 16 16 17 17 17 25 25 25 16 16 16 17 17 17 21 21 21 15 10 36 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 29 29 29 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 29 29 29 29 29 29 31 31 12 12 12 12 30 30 30 30 30 30 32 32 31 31 32 32 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 37 37 37 37 2 7 2 7 3 9 3 9 31 32 31 32 5 8 5 8 1 7 1 7 1 9 1 9 11 14 11 14 36 37 38 36 37 38 13 13 10 14 10 14 33 34 35 33 34 35 13 13 10 10 11 11 37 37 37 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 29 16 16 16 -0.0008 -179.999 -179.9989 0.0029 0.0028 179.9986 -179.9989 -0.0031 -0.0011 179.9965 -179.9989 -0.0013 -0.0017 -179.9994 -179.9992 0.003 -0.0014 179.9967 -179.9992 -0.0011 -0.0037 -179.999 179.9983 0.003 -179.9949 0.0017 0.0134 -179.99 60.3809 -60.4295 179.9774 -119.6269 119.5626 -0.0304 -0.0071 -179.9985 179.9924 -0.0042 -0.0099 179.9935 -60.4095 60.4186 -179.9949 119.5927 -119.5792 0.0073 0.0009 179.9986 179.9937 -0.0036 -179.9908 0.0067 97.6677 -142.4119 -22.492 -60.7278 60.8677 -179.8006 -178.4538 -56.8584 62.4733 57.1449 178.7404 -61.9279 61.1929 -179.9979 -61.188 178.9395 -62.2513 56.5585 -56.554 62.2552 -178.9349 -60.8614 60.7342 179.8067 -178.7338 -57.1382 61.9344 56.8647 178.4603 -62.4672 -145.6003 -91.7583 145.7434 30.2529 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|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. 0.00042 0.00079 0.00309 0.00332 0.00402 0.00445 0.00463 0.00766 0.00852 0.00980 0.01083 0.01228 0.01294 0.01487 0.01600 0.01913 0.02093 0.02178 0.02293 0.02442 0.03097 0.03523 0.03628 0.04040 0.04388 0.04413 0.04511 0.04543 0.04640 0.04704 0.05067 0.05727 0.05772 0.05780 0.07702 0.09230 0.10249 0.10612 0.11199 0.12090 0.12162 0.12456 0.12593 0.12680 0.12715 0.12770 0.12846 0.13410 0.14099 0.14215 0.14757 0.14769 0.15077 0.15279 0.16399 0.17472 0.17602 0.17745 0.18061 0.20475 0.20792 0.21335 0.22258 0.23064 0.23316 0.23462 0.24389 0.24545 0.25152 0.26509 0.26845 0.29547 0.29603 0.29754 0.29990 0.32801 0.33743 0.33773 0.33957 0.34361 0.34497 0.34557 0.34717 0.34827 0.34849 0.34889 0.36177 0.37673 0.38451 0.38521 0.38599 0.38843 0.39396 0.39526 0.39712 0.41002 0.41245 0.43296 0.45930 0.46701 0.49646 0.52466 0.55708 0.56893 0.59880 0.68718 0.74622 1.58954 Angle between quadratic step and forces= 81.05 degrees. 1 2 0.00020683 0.00000009 0.00000003 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 D81 D82 D83 D84 D85 D86 2.52817 2.53416 2.98343 2.57831 2.05102 2.59745 2.05074 2.59429 1.94297 1.92644 2.78837 2.88934 2.45220 2.78078 2.88686 2.44871 2.33240 2.69127 2.69572 4.17843 2.88262 2.88480 2.88261 9.82092 2.07727 2.07766 2.08545 2.07989 2.08522 2.07988 2.07766 2.07727 2.08545 2.51831 2.51834 2.52043 2.51915 2.51912 2.51954 1.84719 2.30318 2.13282 2.28330 1.85967 2.14022 2.28360 1.85216 2.14742 1.93063 2.13322 2.21934 1.93513 2.08971 2.25834 2.02728 2.17467 2.08124 2.04813 2.16128 2.07378 1.99564 2.14327 2.14428 2.11973 1.96559 2.19787 1.88005 1.87946 1.88006 1.93930 1.94254 1.93929 2.79379 1.94922 1.95206 1.90038 1.89064 1.88353 1.88577 1.94847 1.90288 1.94849 1.87888 1.90363 1.87888 1.95207 1.94923 1.90037 1.89064 1.88577 1.88353 1.94102 1.94094 1.94392 1.89048 1.87219 1.87218 1.94274 1.94275 1.93639 1.88882 1.87511 1.87511 2.01077 2.02616 0.81119 -0.00001 -3.14158 -3.14157 0.00005 0.00005 3.14157 -3.14157 -0.00005 -0.00002 3.14153 -3.14157 -0.00002 -0.00003 -3.14158 -3.14158 0.00005 -0.00003 3.14153 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0.00011 0.00005 0.00015 0.00009 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 -0.00011 -0.00002 0.00002 0.00010 0.00005 -0.00014 -0.00010 0.00006 0.00006 0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00007 -0.00023 -0.00016 -0.00016 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00002 0.00004 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00039 0.00002 -0.00004 -0.00001 -0.00007 -0.00005 0.00003 -0.00002 0.00005 -0.00001 0.00003 -0.00004 -0.00000 0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00008 -0.00002 0.00005 0.00006 -0.00002 0.00003 -0.00006 -0.00006 -0.00000 -0.00020 -0.00014 0.00034 0.00038 0.00033 0.00047 0.00051 0.00046 0.00011 -0.00003 0.00011 0.00005 0.00015 0.00009 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 -0.00011 -0.00002 0.00002 0.00010 0.00005 -0.00014 -0.00010 0.00006 0.00006 0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00007 -0.00023 -0.00016 -0.00016 2.52816 2.53414 2.98343 2.57830 2.05102 2.59746 2.05074 2.59430 1.94298 1.92644 2.78839 2.88931 2.45221 2.78079 2.88686 2.44871 2.33239 2.69126 2.69571 4.17842 2.88261 2.88479 2.88261 9.82155 2.07727 2.07766 2.08545 2.07989 2.08522 2.07989 2.07766 2.07727 2.08545 2.51834 2.51835 2.52041 2.51914 2.51914 2.51954 1.84721 2.30319 2.13279 2.28330 1.85967 2.14021 2.28361 1.85216 2.14741 1.93061 2.13318 2.21939 1.93512 2.08972 2.25835 2.02729 2.17465 2.08124 2.04812 2.16129 2.07377 1.99563 2.14329 2.14426 2.11974 1.96557 2.19787 1.88006 1.87946 1.88006 1.93929 1.94254 1.93929 2.79382 1.94922 1.95207 1.90038 1.89064 1.88353 1.88577 1.94849 1.90288 1.94849 1.87889 1.90361 1.87889 1.95207 1.94922 1.90038 1.89064 1.88577 1.88353 1.94096 1.94096 1.94396 1.89047 1.87219 1.87219 1.94275 1.94275 1.93639 1.88882 1.87511 1.87511 2.01078 2.02614 0.81080 0.00000 3.14157 -3.14159 -0.00002 -0.00000 -3.14159 3.14159 0.00000 -0.00003 3.14157 3.14157 -0.00002 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14157 3.14159 0.00003 -0.00000 3.14159 3.14159 -0.00001 -3.14157 0.00002 0.00003 -3.14156 1.05418 -1.05431 3.14153 -2.08742 2.08727 -0.00007 -0.00002 3.14158 3.14157 -0.00002 -0.00002 3.14157 -1.05441 1.05445 -3.14157 2.08718 -2.08714 0.00002 -0.00000 3.14159 3.14159 -0.00001 -3.14158 0.00002 1.70468 -2.48550 -0.39250 -1.05996 1.06228 -3.13818 -3.11467 -0.99243 1.09030 0.99730 3.11955 -1.08091 1.06797 3.14159 -1.06797 3.12304 -1.08652 0.98710 -0.98710 1.08652 -3.12304 -1.06228 1.05996 3.13817 -3.11955 -0.99731 1.08091 0.99243 3.11467 -1.09030 -2.54127 -1.60171 2.54354 0.52785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000975 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.108774e-09 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 10 10 10 11 11 11 12 13 13 15 15 15 15 16 17 17 17 21 21 21 25 25 25 29 29 29 30 30 30 6 8 13 3 4 6 5 8 7 9 12 29 31 12 30 32 14 31 32 16 17 21 25 37 18 19 20 22 23 24 26 27 28 36 37 38 33 34 35 1.3379 1.341 1.5788 1.3644 1.0854 1.3745 1.0852 1.3728 1.0282 1.0194 1.4755 1.529 1.2976 1.4715 1.5277 1.2958 1.2343 1.4242 1.4265 2.2111 1.5254 1.5266 1.5254 5.197 1.0992 1.0995 1.1036 1.1006 1.1034 1.1006 1.0994 1.0992 1.1036 1.3326 1.3326 1.3338 1.3331 1.3331 1.3333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 29 12 12 30 10 10 11 1 1 31 16 16 16 17 17 21 15 15 15 15 18 18 19 15 15 15 22 22 23 15 15 15 26 26 27 10 10 10 36 36 37 11 11 11 33 33 34 10 11 16 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 30 31 32 37 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 29 31 31 30 32 32 11 14 14 31 32 32 17 21 25 21 25 25 37 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 36 37 38 37 38 38 33 34 35 34 35 35 13 13 29 105.8361 131.9625 122.2014 130.8233 106.5512 122.6255 130.8408 106.121 123.0381 110.6167 122.2244 127.1589 110.875 119.7315 129.3935 116.1545 124.5993 119.2462 117.3492 123.8321 118.8186 114.3415 122.8002 122.8583 121.4515 112.6201 125.9284 107.7191 107.6853 107.7196 111.1136 111.2993 111.1131 160.0724 111.6821 111.8446 108.8837 108.3259 107.9186 108.0466 111.6392 109.0272 111.6405 107.6521 109.07 107.652 111.8452 111.6824 108.8834 108.3255 108.0467 107.9183 111.2122 111.2079 111.3783 108.3165 107.2687 107.2682 111.311 111.3116 110.9471 108.2214 107.4356 107.4361 115.2085 116.0901 46.4776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 29 29 31 31 12 12 12 31 31 31 12 29 30 30 32 32 12 12 12 32 32 32 12 30 1 32 1 31 17 21 25 16 16 16 21 21 21 25 25 25 16 16 16 17 17 17 25 25 25 16 16 16 17 17 17 21 21 21 15 10 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 29 29 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 29 29 29 29 29 29 31 31 12 12 12 12 30 30 30 30 30 30 32 32 31 31 32 32 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 37 37 37 2 7 2 7 3 9 3 9 31 32 31 32 5 8 5 8 1 7 1 7 1 9 1 9 11 14 11 14 36 37 38 36 37 38 13 13 10 14 10 14 33 34 35 33 34 35 13 13 10 10 11 11 37 37 37 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 29 16 16 -0.0008 180.001 -179.9989 0.0029 0.0028 -180.0014 180.0011 -0.0031 -0.0011 179.9965 180.0011 -0.0013 -0.0017 -179.9994 -179.9992 0.003 -0.0014 -180.0033 180.0008 -0.0011 -0.0037 180.001 179.9983 0.003 -179.9949 0.0017 0.0134 -179.99 60.3809 -60.4295 179.9774 -119.6269 119.5626 -0.0304 -0.0071 180.0015 179.9924 -0.0042 -0.0099 179.9935 -60.4095 60.4186 -179.9949 119.5927 -119.5792 0.0073 0.0009 179.9986 179.9937 -0.0036 -179.9908 0.0067 97.6677 -142.4119 -22.492 -60.7278 60.8677 -179.8006 -178.4538 -56.8584 62.4733 57.1449 178.7404 -61.9279 61.1929 180.0021 -61.188 178.9395 -62.2513 56.5585 -56.554 62.2552 -178.9349 -60.8614 60.7342 179.8067 -178.7338 -57.1382 61.9344 56.8647 178.4603 -62.4672 -145.6003 -91.7583 145.7434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 453 A 427 A 427 758 453 103 102 2597.0557220586 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 -0.0275539853 0.000000 2.230276 0.000000 2.234956 1.364381 0.000000 3.255962 1.085355 2.230619 0.000000 3.262271 2.230640 1.085206 2.783589 0.000000 1.337852 1.374511 2.195288 2.162384 3.263844 0.000000 2.077013 2.157244 3.195284 2.582459 4.243043 1.028178 0.000000 1.341019 2.187786 1.372840 3.256973 2.164912 2.137134 3.120425 0.000000 2.047810 3.187077 2.168018 4.239041 2.614308 3.100064 4.036224 1.019428 0.000000 3.768055 5.815504 5.994759 6.664590 6.980828 4.507049 4.323095 4.857546 4.945507 0.000000 3.694436 5.906093 5.507153 6.949518 6.245218 4.933036 5.263321 4.143674 3.711272 2.476392 0.000000 4.318474 6.527133 6.405449 7.489213 7.271408 5.348064 5.399431 5.108958 4.894421 1.475544 1.471524 0.000000 1.578765 3.785963 3.740901 4.767830 4.694427 2.665878 2.957425 2.558765 2.725432 2.299204 2.310823 2.743078 0.000000 5.552413 7.760825 7.623386 8.717658 8.466326 6.570669 6.574604 6.310566 6.026993 2.381958 2.378992 1.234252 3.977321 0.000000 5.742417 5.222050 6.545407 4.863528 7.444711 4.634251 3.679676 6.770990 7.712495 6.603661 8.388271 8.019088 6.259840 8.969870 0.000000 4.295972 4.655507 5.757271 4.780657 6.801355 3.575235 2.562039 5.543086 6.343586 4.407798 6.334396 5.843631 4.377780 6.764094 2.211129 0.000000 6.689317 6.208453 7.511977 5.828916 8.394265 5.629111 4.691413 7.725201 8.647522 7.277101 9.163783 8.704443 7.120555 9.585726 1.525418 3.044516 0.000000 7.198145 7.000712 8.265953 6.729307 9.202723 6.260691 5.273539 8.332302 9.205022 7.217425 9.297318 8.670740 7.407305 9.442205 2.185006 3.187332 1.099244 0.000000 6.357681 5.888192 7.134624 5.551657 7.996017 5.339753 4.479198 7.342762 8.243277 7.084663 8.842075 8.453804 6.818011 9.357080 2.187183 3.191201 1.099450 1.782449 0.000000 7.539609 6.798374 8.134951 6.265521 8.943005 6.393107 5.505424 8.492078 9.449047 8.353861 10.192556 9.777429 8.094316 10.675519 2.152773 4.056582 1.103572 1.781197 1.782811 0.000000 5.348366 4.273779 5.637911 3.678841 6.412390 4.069571 3.321733 6.141756 7.142789 7.084851 8.498241 8.392017 6.228736 9.461385 1.526569 3.044725 2.516935 3.483853 2.766351 2.767823 0.000000 4.903154 3.752293 5.087628 3.171675 5.843136 3.627660 2.987199 5.624145 6.621185 6.885703 8.140908 8.128460 5.866417 9.229476 2.186544 3.192043 3.484641 4.342639 3.783797 3.778881 1.100630 0.000000 6.357115 5.056855 6.409873 4.294805 7.078034 5.047246 4.374845 7.054056 8.067998 8.184189 9.587603 9.495458 7.307503 10.562187 2.155542 4.057671 2.768388 3.781139 3.118503 2.560529 1.103449 1.779197 0.000000 4.903323 3.752635 5.087936 3.172093 5.843469 3.627882 2.987337 5.624388 6.621404 6.885685 8.141011 8.128533 5.866494 9.229568 2.186558 3.192011 2.761719 3.776490 2.554620 3.114680 1.100628 1.792859 1.779194 0.000000 6.689057 6.208083 7.511600 5.828525 8.393856 5.628830 4.691214 7.724864 8.647196 7.277055 9.163572 8.704272 7.120384 9.585530 1.525409 3.044519 2.518771 2.768834 3.486323 2.766020 2.516920 2.761650 2.768405 3.484634 0.000000 6.357194 5.887547 7.133961 5.550998 7.995308 5.339242 4.478832 7.342151 8.242680 7.084507 8.841642 8.453429 6.817661 9.356653 2.187183 3.191149 3.486328 3.784059 4.345642 3.778557 2.766391 2.554603 3.118618 3.783809 1.099450 0.000000 7.197981 7.000438 8.265672 6.729009 9.202406 6.260505 5.273430 8.332062 9.204793 7.217475 9.297205 8.670665 7.407229 9.442102 2.185003 3.187408 2.768785 2.563935 3.784049 3.117795 3.483846 3.776460 3.781126 4.342645 1.099245 1.782446 0.000000 7.539322 6.797959 8.134524 6.265072 8.942536 6.392797 5.505202 8.491704 9.448683 8.353810 10.192335 9.777260 8.094126 10.675334 2.152761 4.056581 2.766066 3.117951 3.778558 2.554072 2.767750 3.114513 2.560482 3.778844 1.103571 1.782810 1.781194 0.000000 5.061782 6.919041 7.291978 7.644510 8.321450 5.554103 5.124762 6.254052 6.431459 1.528973 3.867400 2.550275 3.729206 2.837946 6.567190 4.387038 7.085081 6.797087 7.001221 8.175375 7.354967 7.280066 8.414972 7.279982 7.085147 7.001244 6.797250 8.175442 0.000000 4.930482 7.053567 6.426224 8.128809 6.987186 6.237994 6.681714 5.062846 4.373184 3.877347 1.527660 2.562155 3.733040 2.860976 9.903678 7.861660 10.675025 10.811370 10.320992 11.700527 9.960623 9.570107 11.040532 9.570237 10.674775 10.320492 10.811219 11.700264 5.112184 0.000000 2.620507 4.553971 4.851146 5.375000 5.881307 3.223927 3.035292 3.839421 4.134581 1.297649 2.832064 2.456752 1.424157 3.568445 5.626125 3.514590 6.400561 6.503983 6.187554 7.441983 5.935436 5.698983 7.038885 5.698969 6.400503 6.187391 6.504020 7.441913 2.441381 4.358768 0.000000 2.501972 4.667931 4.212440 5.729982 4.957566 3.804701 4.291044 2.847878 2.468965 2.813948 1.295801 2.442898 1.426513 3.558117 7.684183 5.790358 8.528328 8.802227 8.182006 9.503233 7.601079 7.195962 8.665193 7.196071 8.528112 8.181576 8.802109 9.502998 4.340908 2.433367 2.539157 0.000000 5.767819 7.886564 7.286358 8.948955 7.842166 7.041477 7.432022 5.939832 5.265713 4.343437 2.364547 2.978912 4.526388 2.930301 10.526429 8.449662 11.141682 11.217407 10.703727 12.190095 10.656268 10.379280 11.739457 10.191161 11.382955 11.133049 11.461438 12.414045 5.389813 1.333077 4.984487 3.343117 0.000000 5.767608 7.886256 7.286024 8.948636 7.841796 7.041244 7.431844 5.939532 5.265418 4.343579 2.364541 2.978990 4.526311 2.930390 10.526253 8.449552 11.383030 11.461427 11.133392 12.414103 10.656086 10.190844 11.739260 10.379242 11.141230 10.703012 11.217066 12.189610 5.390026 1.333060 4.984527 3.343025 2.159974 0.000000 4.891881 6.805882 5.954223 7.890386 6.331161 6.229202 6.852657 4.663600 3.793568 4.835199 2.359603 3.701089 4.057733 4.171504 10.313527 8.406925 11.137440 11.394194 10.740921 12.113424 10.174389 9.724159 11.217721 9.724285 11.137195 10.740441 11.394048 12.113154 6.206048 1.333283 5.023899 2.631236 2.149386 2.149378 0.000000 5.880833 7.758425 8.087825 8.490115 9.095396 6.413629 6.003442 7.019434 7.130173 2.363926 4.322409 2.958896 4.517341 2.897027 7.315957 5.198209 7.595157 7.222429 7.391237 8.693646 8.155953 8.215524 9.196146 7.976289 7.945292 8.001046 7.596293 9.005402 1.332634 5.379604 3.348559 4.958008 5.324263 5.745939 6.544220 0.000000 5.880230 7.757571 8.087150 8.489155 9.094755 6.412793 6.002502 7.018909 7.129834 2.363875 4.322660 2.959235 4.516986 2.897696 7.314666 5.197005 7.944040 7.594928 8.000008 9.004101 8.154763 7.975150 9.194928 8.214413 7.593750 7.389743 7.221078 8.692243 1.332646 5.380090 3.348104 4.957979 5.746403 5.324999 6.544643 2.160576 0.000000 5.100974 6.632951 7.245634 7.201086 8.318623 5.264971 4.618845 6.403462 6.779641 2.367148 4.843478 3.700256 4.075182 4.153273 5.408766 3.309773 5.875894 5.524460 5.887019 6.954630 6.348652 6.367702 7.366078 6.367370 5.876355 5.887718 5.525048 6.955043 1.333754 6.218877 2.651416 5.028418 6.564351 6.564734 7.201732 2.147107 2.147111 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:2,3,12,10,11,1,29,30,13,36,37,38,33,34,35,6,8,31,32,14;17,21,25,15,16/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;/rA:38nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHCCN2N2FFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s10s13;s11s13;s30;s30;s30;s29;s29;s29;/rC:.4265,2.32,.0001;-1.2324,3.8107,0;-.0562,4.5022,.0001;-2.2603,4.1591,0;.1395,5.5696,0;-.9022,2.4764,.0001;-1.5484,1.6767,.0002;.9408,3.5584,.0001;1.9522,3.6858,.0001;1.6338,-1.2494,.0002;3.5401,.3314,0;3.0987,-1.0724,-.0001;1.3376,1.0306,.0002;3.887,-2.0222,-.0004;-4.8431,.0381,-.0001;-2.7257,-.5988,0;-5.4966,-.5225,1.2591;-5.4592,-1.6209,1.2815;-5.0179,-.1416,2.1727;-6.5573,-.2184,1.2767;-4.8683,1.5644,.0002;-4.3819,1.9785,-.8962;-5.9172,1.9069,.0002;-4.3821,1.9782,.8967;-5.4963,-.522,-1.2597;-5.0174,-.1409,-2.173;-5.4591,-1.6204,-1.2824;-6.557,-.2178,-1.2774;1.1294,-2.6928,.0002;5.045,.594,-.0001;.7742,-.2774,.0002;2.7296,1.3424,.0001;5.6277,.073,1.0797;5.6275,.0734,-1.0802;5.3005,1.9025,.0001;1.5501,-3.3506,1.08;1.5489,-3.3501,-1.0805;-.2035,-2.742,.0009; 0.2636431 0.0914355 0.0706316 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= 444 443 443 444 444 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1679.64972183993 -1679.64972184 1 0.7771 1.484423083351e+03 -9.072565460998e+03 3.311464487734e+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. 0.7771 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. 11542 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= 2.51D+02 5.87D+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= 3.14D+01 8.76D-01. 114 vectors produced by pass 2 Test12= 6.65D-14 1.00D-09 XBig12= 8.94D-01 1.78D-01. 114 vectors produced by pass 3 Test12= 6.65D-14 1.00D-09 XBig12= 1.79D-02 2.40D-02. 114 vectors produced by pass 4 Test12= 6.65D-14 1.00D-09 XBig12= 3.28D-04 2.47D-03. 114 vectors produced by pass 5 Test12= 6.65D-14 1.00D-09 XBig12= 4.56D-06 2.86D-04. 111 vectors produced by pass 6 Test12= 6.65D-14 1.00D-09 XBig12= 4.54D-08 2.14D-05. 79 vectors produced by pass 7 Test12= 6.65D-14 1.00D-09 XBig12= 5.24D-10 1.85D-06. 30 vectors produced by pass 8 Test12= 6.65D-14 1.00D-09 XBig12= 5.24D-12 1.91D-07. 4 vectors produced by pass 9 Test12= 6.65D-14 1.00D-09 XBig12= 4.20D-14 1.45D-08. 2 vectors produced by pass 10 Test12= 6.65D-14 1.00D-09 XBig12= 7.27D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 910 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.35 Bohr**3. 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-0.1783957 -0.4794905 -0.8674629 -0.6600206 -0.2579883 -0.0957003 0.151681 -0.3414494 -0.1658611 0.5403423 0.204576 -0.494085 -0.2676372 -0.014889 -0.1367084 0.0006916 -0.4782701 0.0853146 -0.1269373 0.0575096 -1.015196 -0.4744556 0.275597 0.0031995 0.2626546 -0.8170765 -0.2580253 -0.0024711 -0.2277788 -0.4695948 -0.7331826 -0.3180417 -0.0935223 -0.2689976 -0.5276454 -0.125048 -0.017366 -0.0806876 -0.4000068 -0.4919145 -0.1603633 0.0970345 -0.1847729 -0.5649805 0.3456505 0.1075284 0.2940091 -0.6786277 -0.9343307 0.1969489 0.0658577 0.1955835 -0.5279574 -0.020475 0.0150808 0.0077719 -0.2732843 -0.4535651 -0.1629406 -0.0890768 -0.1475844 -0.5874203 -0.3549523 -0.0652998 -0.3410474 -0.7425491 210.272634|23.6544019|173.014359|-43.1176256|57.8218082|250.7575173 -0.000008367 -0.000001860 0.000009855 -0.000007280 -0.000002565 -0.000009280 0.000005997 -0.000001412 0.000007216 0.000000739 0.000000079 -0.000000525 0.000000587 -0.000001475 -0.000001546 -0.000001813 0.000000455 0.000000187 0.000005408 -0.000000814 -0.000002103 0.000003738 0.000005085 -0.000011124 -0.000000251 -0.000000141 0.000001208 0.000011605 -0.000001097 -0.000000484 0.000001205 -0.000001299 0.000004024 0.000001876 0.000007278 -0.000009043 0.000000661 -0.000003382 -0.000001280 -0.000002666 -0.000003466 0.000003701 -0.000002240 0.000001862 -0.000000366 0.000002390 0.000002405 -0.000000745 -0.000001254 -0.000004002 0.000001170 -0.000000233 0.000000493 0.000000511 -0.000000204 0.000000603 -0.000000113 -0.000000955 -0.000000370 0.000000087 0.000002136 -0.000000249 0.000000231 -0.000002254 0.000000859 -0.000000749 0.000000124 -0.000000253 0.000000080 -0.000000460 -0.000001444 -0.000000242 0.000001019 0.000000652 0.000000136 -0.000000633 -0.000000399 0.000000903 -0.000000742 -0.000000249 0.000000239 -0.000000370 -0.000000265 0.000000870 -0.000009808 0.000003032 0.000017326 -0.000003439 0.000009628 -0.000005113 -0.000004901 0.000001921 0.000000541 -0.000001423 0.000000248 0.000002224 0.000000119 -0.000002583 0.000003791 0.000004960 -0.000005346 -0.000000414 0.000001078 -0.000000277 -0.000000323 -0.000001073 0.000003199 -0.000004009 0.000005113 -0.000006014 -0.000003804 0.000001611 0.000001163 -0.000003034 467.8604891999999 AuxInfo=1/0/N:2,3,12,10,11,1,29,30,13,36,37,38,33,34,35,6,8,31,32,14;17,21,25,15,16/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;/rA:38nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHCCN2N2FFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s10s13;s11s13;s30;s30;s30;s29;s29;s29;/rC:-3.7431,-.0783,1.4322;-4.9167,.417,3.2628;-5.646,-.477,2.5344;-5.1302,.9025,4.2098;-6.6178,-.9214,2.7235;-3.7566,.6405,2.5604;-2.9811,1.262,2.8239;-4.8979,-.7599,1.4186;-5.1078,-1.3835,.64;-.6702,.3324,-.7095;-2.2629,-1.2594,-1.7401;-.9673,-.5688,-1.8395;-2.6782,-.2042,.2734;-.1939,-.7294,-2.7879;-1.2046,3.6734,4.9615;-.837,2.6482,3.0372;-1.1958,5.1756,4.6964;-.2283,5.5119,4.2974;-1.9832,5.4706,3.9881;-1.3743,5.7071,5.6469;-2.5654,3.2143,5.479;-2.5872,2.1281,5.6555;-2.7716,3.7138,6.4411;-3.3755,3.4819,4.7836;-.0884,3.2736,5.9212;-.0725,2.1891,6.1012;.899,3.5758,5.5442;-.2515,3.7784,6.8889;.6667,1.0719,-.7707;-2.6403,-2.2101,-2.8747;-1.4566,.5273,.3041;-3.0889,-1.105,-.7536;-2.7054,-1.5697,-4.042;-1.7557,-3.2005,-2.9913;-3.8333,-2.7638,-2.6557;.7392,1.8484,-1.8513;1.6892,.2177,-.7994;.8369,1.8575,.2936; 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:2,3,12,10,11,1,29,30,13,36,37,38,33,34,35,6,8,31,32,14;17,21,25,15,16/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;/rA:38nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHCCN2N2FFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s10s13;s11s13;s30;s30;s30;s29;s29;s29;/rC:-3.7431,-.0783,1.4322;-4.9167,.417,3.2628;-5.646,-.477,2.5344;-5.1302,.9025,4.2098;-6.6178,-.9214,2.7235;-3.7566,.6405,2.5604;-2.9811,1.262,2.8239;-4.8979,-.7599,1.4186;-5.1078,-1.3835,.64;-.6702,.3324,-.7095;-2.2629,-1.2594,-1.7401;-.9673,-.5688,-1.8395;-2.6782,-.2042,.2734;-.1939,-.7294,-2.7879;-1.2046,3.6734,4.9615;-.837,2.6482,3.0372;-1.1958,5.1756,4.6964;-.2283,5.5119,4.2974;-1.9832,5.4706,3.9881;-1.3743,5.7071,5.6469;-2.5654,3.2143,5.479;-2.5872,2.1281,5.6555;-2.7716,3.7138,6.4411;-3.3755,3.4819,4.7836;-.0884,3.2736,5.9212;-.0725,2.1891,6.1012;.899,3.5758,5.5442;-.2515,3.7784,6.8889;.6667,1.0719,-.7707;-2.6403,-2.2101,-2.8747;-1.4566,.5273,.3041;-3.0889,-1.105,-.7536;-2.7054,-1.5697,-4.042;-1.7557,-3.2005,-2.9913;-3.8333,-2.7638,-2.6557;.7392,1.8484,-1.8513;1.6892,.2177,-.7994;.8369,1.8575,.2936; chk=9_a_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 12 12 14 14 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 12.0000000 12.0000000 14.0030740 14.0030740 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 0 0 2 2 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 3.6000000 3.6000000 4.5500000 4.5500000 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_a_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1118 A 976 A 976 1554 1118 103 102 2597.0557220586 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 -0.0275539853 0.000000 2.230276 0.000000 2.234956 1.364381 0.000000 3.255962 1.085355 2.230619 0.000000 3.262271 2.230640 1.085206 2.783589 0.000000 1.337852 1.374511 2.195288 2.162384 3.263844 0.000000 2.077013 2.157244 3.195284 2.582459 4.243043 1.028178 0.000000 1.341019 2.187786 1.372840 3.256973 2.164912 2.137134 3.120425 0.000000 2.047810 3.187077 2.168018 4.239041 2.614308 3.100064 4.036224 1.019428 0.000000 3.768055 5.815504 5.994759 6.664590 6.980828 4.507049 4.323095 4.857546 4.945507 0.000000 3.694436 5.906093 5.507153 6.949518 6.245218 4.933036 5.263321 4.143674 3.711272 2.476392 0.000000 4.318474 6.527133 6.405449 7.489213 7.271408 5.348064 5.399431 5.108958 4.894421 1.475544 1.471524 0.000000 1.578765 3.785963 3.740901 4.767830 4.694427 2.665878 2.957425 2.558765 2.725432 2.299204 2.310823 2.743078 0.000000 5.552413 7.760825 7.623386 8.717658 8.466326 6.570669 6.574604 6.310566 6.026993 2.381958 2.378992 1.234252 3.977321 0.000000 5.742417 5.222050 6.545407 4.863528 7.444711 4.634251 3.679676 6.770990 7.712495 6.603661 8.388271 8.019088 6.259840 8.969870 0.000000 4.295972 4.655507 5.757271 4.780657 6.801355 3.575235 2.562039 5.543086 6.343586 4.407798 6.334396 5.843631 4.377780 6.764094 2.211129 0.000000 6.689317 6.208453 7.511977 5.828916 8.394265 5.629111 4.691413 7.725201 8.647522 7.277101 9.163783 8.704443 7.120555 9.585726 1.525418 3.044516 0.000000 7.198145 7.000712 8.265953 6.729307 9.202723 6.260691 5.273539 8.332302 9.205022 7.217425 9.297318 8.670740 7.407305 9.442205 2.185006 3.187332 1.099244 0.000000 6.357681 5.888192 7.134624 5.551657 7.996017 5.339753 4.479198 7.342762 8.243277 7.084663 8.842075 8.453804 6.818011 9.357080 2.187183 3.191201 1.099450 1.782449 0.000000 7.539609 6.798374 8.134951 6.265521 8.943005 6.393107 5.505424 8.492078 9.449047 8.353861 10.192556 9.777429 8.094316 10.675519 2.152773 4.056582 1.103572 1.781197 1.782811 0.000000 5.348366 4.273779 5.637911 3.678841 6.412390 4.069571 3.321733 6.141756 7.142789 7.084851 8.498241 8.392017 6.228736 9.461385 1.526569 3.044725 2.516935 3.483853 2.766351 2.767823 0.000000 4.903154 3.752293 5.087628 3.171675 5.843136 3.627660 2.987199 5.624145 6.621185 6.885703 8.140908 8.128460 5.866417 9.229476 2.186544 3.192043 3.484641 4.342639 3.783797 3.778881 1.100630 0.000000 6.357115 5.056855 6.409873 4.294805 7.078034 5.047246 4.374845 7.054056 8.067998 8.184189 9.587603 9.495458 7.307503 10.562187 2.155542 4.057671 2.768388 3.781139 3.118503 2.560529 1.103449 1.779197 0.000000 4.903323 3.752635 5.087936 3.172093 5.843469 3.627882 2.987337 5.624388 6.621404 6.885685 8.141011 8.128533 5.866494 9.229568 2.186558 3.192011 2.761719 3.776490 2.554620 3.114680 1.100628 1.792859 1.779194 0.000000 6.689057 6.208083 7.511600 5.828525 8.393856 5.628830 4.691214 7.724864 8.647196 7.277055 9.163572 8.704272 7.120384 9.585530 1.525409 3.044519 2.518771 2.768834 3.486323 2.766020 2.516920 2.761650 2.768405 3.484634 0.000000 6.357194 5.887547 7.133961 5.550998 7.995308 5.339242 4.478832 7.342151 8.242680 7.084507 8.841642 8.453429 6.817661 9.356653 2.187183 3.191149 3.486328 3.784059 4.345642 3.778557 2.766391 2.554603 3.118618 3.783809 1.099450 0.000000 7.197981 7.000438 8.265672 6.729009 9.202406 6.260505 5.273430 8.332062 9.204793 7.217475 9.297205 8.670665 7.407229 9.442102 2.185003 3.187408 2.768785 2.563935 3.784049 3.117795 3.483846 3.776460 3.781126 4.342645 1.099245 1.782446 0.000000 7.539322 6.797959 8.134524 6.265072 8.942536 6.392797 5.505202 8.491704 9.448683 8.353810 10.192335 9.777260 8.094126 10.675334 2.152761 4.056581 2.766066 3.117951 3.778558 2.554072 2.767750 3.114513 2.560482 3.778844 1.103571 1.782810 1.781194 0.000000 5.061782 6.919041 7.291978 7.644510 8.321450 5.554103 5.124762 6.254052 6.431459 1.528973 3.867400 2.550275 3.729206 2.837946 6.567190 4.387038 7.085081 6.797087 7.001221 8.175375 7.354967 7.280066 8.414972 7.279982 7.085147 7.001244 6.797250 8.175442 0.000000 4.930482 7.053567 6.426224 8.128809 6.987186 6.237994 6.681714 5.062846 4.373184 3.877347 1.527660 2.562155 3.733040 2.860976 9.903678 7.861660 10.675025 10.811370 10.320992 11.700527 9.960623 9.570107 11.040532 9.570237 10.674775 10.320492 10.811219 11.700264 5.112184 0.000000 2.620507 4.553971 4.851146 5.375000 5.881307 3.223927 3.035292 3.839421 4.134581 1.297649 2.832064 2.456752 1.424157 3.568445 5.626125 3.514590 6.400561 6.503983 6.187554 7.441983 5.935436 5.698983 7.038885 5.698969 6.400503 6.187391 6.504020 7.441913 2.441381 4.358768 0.000000 2.501972 4.667931 4.212440 5.729982 4.957566 3.804701 4.291044 2.847878 2.468965 2.813948 1.295801 2.442898 1.426513 3.558117 7.684183 5.790358 8.528328 8.802227 8.182006 9.503233 7.601079 7.195962 8.665193 7.196071 8.528112 8.181576 8.802109 9.502998 4.340908 2.433367 2.539157 0.000000 5.767819 7.886564 7.286358 8.948955 7.842166 7.041477 7.432022 5.939832 5.265713 4.343437 2.364547 2.978912 4.526388 2.930301 10.526429 8.449662 11.141682 11.217407 10.703727 12.190095 10.656268 10.379280 11.739457 10.191161 11.382955 11.133049 11.461438 12.414045 5.389813 1.333077 4.984487 3.343117 0.000000 5.767608 7.886256 7.286024 8.948636 7.841796 7.041244 7.431844 5.939532 5.265418 4.343579 2.364541 2.978990 4.526311 2.930390 10.526253 8.449552 11.383030 11.461427 11.133392 12.414103 10.656086 10.190844 11.739260 10.379242 11.141230 10.703012 11.217066 12.189610 5.390026 1.333060 4.984527 3.343025 2.159974 0.000000 4.891881 6.805882 5.954223 7.890386 6.331161 6.229202 6.852657 4.663600 3.793568 4.835199 2.359603 3.701089 4.057733 4.171504 10.313527 8.406925 11.137440 11.394194 10.740921 12.113424 10.174389 9.724159 11.217721 9.724285 11.137195 10.740441 11.394048 12.113154 6.206048 1.333283 5.023899 2.631236 2.149386 2.149378 0.000000 5.880833 7.758425 8.087825 8.490115 9.095396 6.413629 6.003442 7.019434 7.130173 2.363926 4.322409 2.958896 4.517341 2.897027 7.315957 5.198209 7.595157 7.222429 7.391237 8.693646 8.155953 8.215524 9.196146 7.976289 7.945292 8.001046 7.596293 9.005402 1.332634 5.379604 3.348559 4.958008 5.324263 5.745939 6.544220 0.000000 5.880230 7.757571 8.087150 8.489155 9.094755 6.412793 6.002502 7.018909 7.129834 2.363875 4.322660 2.959235 4.516986 2.897696 7.314666 5.197005 7.944040 7.594928 8.000008 9.004101 8.154763 7.975150 9.194928 8.214413 7.593750 7.389743 7.221078 8.692243 1.332646 5.380090 3.348104 4.957979 5.746403 5.324999 6.544643 2.160576 0.000000 5.100974 6.632951 7.245634 7.201086 8.318623 5.264971 4.618845 6.403462 6.779641 2.367148 4.843478 3.700256 4.075182 4.153273 5.408766 3.309773 5.875894 5.524460 5.887019 6.954630 6.348652 6.367702 7.366078 6.367370 5.876355 5.887718 5.525048 6.955043 1.333754 6.218877 2.651416 5.028418 6.564351 6.564734 7.201732 2.147107 2.147111 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:2,3,12,10,11,1,29,30,13,36,37,38,33,34,35,6,8,31,32,14;17,21,25,15,16/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;/rA:38nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHCCN2N2FFFFFF/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s10s13;s11s13;s30;s30;s30;s29;s29;s29;/rC:.4265,2.32,.0001;-1.2324,3.8107,0;-.0562,4.5022,.0001;-2.2603,4.1591,0;.1395,5.5696,0;-.9022,2.4764,.0001;-1.5484,1.6767,.0002;.9408,3.5584,.0001;1.9522,3.6858,.0001;1.6338,-1.2494,.0002;3.5401,.3314,0;3.0987,-1.0724,-.0001;1.3376,1.0306,.0002;3.887,-2.0222,-.0004;-4.8431,.0381,-.0001;-2.7257,-.5988,0;-5.4966,-.5225,1.2591;-5.4592,-1.6209,1.2815;-5.0179,-.1416,2.1727;-6.5573,-.2184,1.2767;-4.8683,1.5644,.0002;-4.3819,1.9785,-.8962;-5.9172,1.9069,.0002;-4.3821,1.9782,.8967;-5.4963,-.522,-1.2597;-5.0174,-.1409,-2.173;-5.4591,-1.6204,-1.2824;-6.557,-.2178,-1.2774;1.1294,-2.6928,.0002;5.045,.594,-.0001;.7742,-.2774,.0002;2.7296,1.3424,.0001;5.6277,.073,1.0797;5.6275,.0734,-1.0802;5.3005,1.9025,.0001;1.5501,-3.3506,1.08;1.5489,-3.3501,-1.0805;-.2035,-2.742,.0009; 0.2636431 0.0914355 0.0706316 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= 1068 1068 1068 1068 1068 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1680.54585706996 -1680.71525398539 -0.169396915436 -1681.23602026721 -0.520766281813 -1681.23776488222 -0.001744615016 -1681.23784224963 -0.000077367411 -1681.23787107258 -0.000028822948 -1681.23787245917 -0.000001386592 -1681.23787309829 -0.000000639121 -1681.23787333004 -0.000000231749 -1681.23787347162 -0.000000141576 -1681.23787350340 -0.000000031778 -1681.23787351017 -0.000000006777 -1681.23787351215 -0.000000001981 -1681.23787351277 -0.000000000615 -1681.23787351292 -0.000000000153 -1681.23787351 15 0.7756 1.491152366728e+03 -9.081960083127e+03 3.312541674813e+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. 0.7756 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 C C N N 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 13 13 14 14 19 19 19 19 19 19 -0.01628 -0.00089 -0.00129 -0.00026 -0.00018 0.00510 -0.00061 0.00598 -0.00069 0.01050 0.01045 -0.02792 0.00936 0.04060 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00984 -0.00987 -0.01485 -0.01498 0.00378 0.00379 -0.00067 0.00360 0.00361 -0.00066 -18.29660 -0.99507 -1.45301 -1.14267 -0.81107 1.64746 -2.74228 1.93333 -3.06816 11.80814 11.74747 -31.38808 13.43130 -24.61374 0.02169 0.00015 -0.00424 0.00056 0.00081 0.00553 -0.00105 -0.00142 0.00329 -0.00142 -0.00424 0.00081 0.00056 0.00553 -11.05793 -11.09716 -4.79857 -4.83940 15.91913 15.92606 -2.83913 15.14044 15.18115 -2.76492 -6.52868 -0.35507 -0.51847 -0.40773 -0.28941 0.58785 -0.97852 0.68986 -1.09480 4.21344 4.19179 -11.20005 4.79262 -8.78279 0.00774 0.00005 -0.00151 0.00020 0.00029 0.00197 -0.00038 -0.00051 0.00118 -0.00051 -0.00151 0.00029 0.00020 0.00197 -3.94575 -3.95974 -1.71225 -1.72682 5.68034 5.68282 -1.01307 5.40248 5.41701 -0.98659 -6.10309 -0.33192 -0.48467 -0.38115 -0.27054 0.54953 -0.91473 0.64489 -1.02343 3.93877 3.91854 -10.46994 4.48020 -8.21026 0.00723 0.00005 -0.00141 0.00019 0.00027 0.00185 -0.00035 -0.00047 0.00110 -0.00047 -0.00142 0.00027 0.00019 0.00184 -3.68853 -3.70162 -1.60063 -1.61425 5.31005 5.31236 -0.94703 5.05031 5.06389 -0.92228 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 0.017086 -0.007857 -0.005702 0.001750 -0.001149 -0.044004 0.001908 -0.051331 0.003198 -0.132464 -0.132532 0.013014 -0.084386 -0.744455 0.000758 0.001495 0.000482 0.000432 0.000488 0.000353 0.000700 0.000782 0.000457 0.000782 0.000482 0.000488 0.000432 0.000353 0.001358 0.000384 0.033269 0.022528 0.036373 0.036377 -0.003811 -0.019197 -0.019231 0.001803 0.015994 -0.007797 -0.004447 -0.000963 0.002035 -0.044866 0.000488 -0.047083 -0.000180 -0.132879 -0.135422 0.020959 -0.083869 -0.745499 -0.000334 -0.000550 -0.000225 -0.000190 -0.000255 -0.000169 -0.000306 -0.000344 -0.000203 -0.000344 -0.000225 -0.000255 -0.000190 -0.000169 -0.000969 -0.000073 0.026590 0.031103 -0.016427 -0.016435 0.001403 0.039038 0.039080 -0.004116 -0.033080 0.015654 0.010148 -0.000788 -0.000886 0.088870 -0.002395 0.098413 -0.003017 0.265344 0.267954 -0.033973 0.168255 1.489954 -0.000424 -0.000945 -0.000256 -0.000242 -0.000233 -0.000183 -0.000394 -0.000437 -0.000254 -0.000437 -0.000256 -0.000233 -0.000242 -0.000183 -0.000389 -0.000311 -0.059859 -0.053631 -0.019946 -0.019942 0.002408 -0.019842 -0.019849 0.002312 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 -0.002961 -0.001086 -0.001006 -0.001413 0.000115 -0.002059 0.002522 -0.001595 0.001137 0.005026 0.004712 -0.020652 -0.003508 0.002459 0.000036 0.000358 0.000075 0.000141 0.000047 0.000031 -0.000104 -0.000173 -0.000098 -0.000173 0.000075 0.000047 0.000141 0.000031 0.003553 0.003623 -0.004565 -0.003478 -0.014329 -0.014317 0.001447 -0.005689 -0.005648 0.000542 0.000003 -0.000001 -0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000005 0.000000 0.000064 0.000036 -0.000003 0.000004 0.000475 0.000000 0.000000 -0.000126 -0.000114 -0.000245 -0.000082 -0.000000 0.000199 -0.000000 -0.000200 0.000126 0.000245 0.000114 0.000082 -0.000001 0.000001 0.000015 0.000004 0.010240 -0.010262 -0.000000 -0.000651 0.000652 0.000006 -0.000006 0.000001 0.000001 -0.000000 -0.000000 0.000008 -0.000000 0.000002 0.000000 -0.000002 -0.000048 0.000006 0.000004 -0.000297 0.000000 0.000000 -0.000019 -0.000028 -0.000027 -0.000008 0.000000 -0.000013 0.000000 0.000013 0.000019 0.000027 0.000028 0.000008 -0.000003 -0.000000 -0.000006 -0.000013 -0.001022 0.001026 -0.000001 -0.010092 0.010157 0.000004 -1.0E-4 1.0E-4 1.0 0.6398 0.7686 -1.0E-4 0.7686 -0.6398 1.0E-4 -0.0331 0.0135 0.0196 -4.439 1.815 2.624 -1.584 0.648 0.936 -1.481 0.606 0.875 1 C 13 0.7168 0.6973 0.0 -0.6973 0.7168 -0.0 -0.0 0.0 1.0 -0.0089 -0.0067 0.0157 -1.196 -0.904 2.101 -0.427 -0.323 0.75 -0.399 -0.302 0.701 2 C 13 0.8744 0.4851 1.0E-4 -0.4851 0.8744 -1.0E-4 -1.0E-4 0.0 1.0 -0.0063 -0.0039 0.0101 -0.84 -0.522 1.362 -0.3 -0.186 0.486 -0.28 -0.174 0.454 3 C 13 0.3921 0.9199 -0.0 -0.0 0.0 1.0 0.9199 -0.3921 0.0 -0.0016 -8.0E-4 0.0024 -0.835 -0.42 1.255 -0.298 -0.15 0.448 -0.279 -0.14 0.419 4 H 1 0.9994 -0.0359 2.0E-4 -2.0E-4 0.0 1.0 0.0359 0.9994 -0.0 -0.0012 -9.0E-4 0.002 -0.615 -0.473 1.088 -0.219 -0.169 0.388 -0.205 -0.158 0.363 5 H 1 0.6305 0.7762 -0.0 0.7762 -0.6305 0.0 0.0 1.0E-4 1.0 -0.0465 -0.0423 0.0889 -1.795 -1.633 3.428 -0.64 -0.583 1.223 -0.599 -0.545 1.143 6 N 14 0.0 -0.0 1.0 -0.6038 0.7971 0.0 0.7971 0.6038 -0.0 -0.0024 -0.0014 0.0038 -1.278 -0.759 2.037 -0.456 -0.271 0.727 -0.426 -0.253 0.68 7 H 1 0.9486 0.3165 0.0 -0.3165 0.9486 -0.0 -0.0 0.0 1.0 -0.0519 -0.0466 0.0984 -2.0 -1.795 3.796 -0.714 -0.641 1.354 -0.667 -0.599 1.266 8 N 14 -0.0 0.0 1.0 -0.2919 0.9564 -0.0 0.9564 0.2919 0.0 -0.003 -5.0E-4 0.0035 -1.61 -0.281 1.891 -0.574 -0.1 0.675 -0.537 -0.094 0.631 9 H 1 -0.6924 0.7216 1.0E-4 0.7216 0.6924 -1.0E-4 2.0E-4 -0.0 1.0 -0.1377 -0.1276 0.2653 -18.478 -17.128 35.607 -6.594 -6.112 12.705 -6.164 -5.713 11.877 10 C 13 -0.5945 0.8041 1.0E-4 0.8041 0.5945 -0.0 1.0E-4 -1.0E-4 1.0 -0.1389 -0.129 0.268 -18.64 -17.317 35.957 -6.651 -6.179 12.83 -6.218 -5.776 11.994 11 C 13 0.0 -1.0E-4 1.0 0.771 0.6368 0.0 -0.6368 0.771 1.0E-4 -0.034 -0.004 0.038 -4.559 -0.543 5.102 -1.627 -0.194 1.82 -1.521 -0.181 1.702 12 C 13 0.7326 0.6806 -0.0 -0.6806 0.7326 -0.0 0.0 0.0 1.0 -0.0876 -0.0806 0.1683 -15.006 -13.802 28.808 -5.355 -4.925 10.279 -5.006 -4.604 9.609 13 B 11 -0.6295 0.777 2.0E-4 0.777 0.6295 -1.0E-4 2.0E-4 -1.0E-4 1.0 -0.7475 -0.7425 1.49 54.088 53.724 -107.812 19.3 19.17 -38.47 18.042 17.92 -35.962 14 O 17 -0.0 -1.0E-4 1.0 -0.0327 0.9995 1.0E-4 0.9995 0.0327 0.0 -4.0E-4 -3.0E-4 8.0E-4 -0.057 -0.045 0.102 -0.02 -0.016 0.036 -0.019 -0.015 0.034 15 C 13 -0.0 -0.0 1.0 -0.1675 0.9859 0.0 0.9859 0.1675 0.0 -9.0E-4 -6.0E-4 0.0016 -0.102 -0.066 0.167 -0.036 -0.023 0.06 -0.034 -0.022 0.056 16 I 127 0.1488 0.1393 0.979 -0.1254 0.9847 -0.121 0.9809 0.1048 -0.164 -3.0E-4 -2.0E-4 5.0E-4 -0.037 -0.031 0.069 -0.013 -0.011 0.024 -0.012 -0.01 0.023 17 C 13 0.1382 0.116 0.9836 -0.2245 0.9709 -0.083 0.9646 0.2093 -0.1602 -3.0E-4 -2.0E-4 5.0E-4 -0.14 -0.117 0.257 -0.05 -0.042 0.092 -0.047 -0.039 0.086 18 H 1 0.2735 0.2253 0.9351 -0.1266 0.9722 -0.1972 0.9535 0.0644 -0.2944 -3.0E-4 -3.0E-4 6.0E-4 -0.166 -0.136 0.302 -0.059 -0.049 0.108 -0.055 -0.045 0.101 19 H 1 0.1396 0.1189 0.983 -0.0749 0.9912 -0.1093 0.9874 0.0584 -0.1473 -2.0E-4 -2.0E-4 4.0E-4 -0.105 -0.091 0.196 -0.037 -0.033 0.07 -0.035 -0.03 0.065 20 H 1 0.0 -0.0 1.0 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2.98776 2.98935 2.99770 3.01104 3.01325 3.01782 3.02125 3.02445 3.03607 3.04524 3.05033 3.05684 3.05811 3.06631 3.06946 3.07383 3.07629 3.07947 3.08191 3.09362 3.10983 3.12049 3.12300 3.13340 3.14318 3.14923 3.15812 3.16194 3.16941 3.17121 3.17235 3.17936 3.18342 3.19178 3.19266 3.19898 3.20531 3.21034 3.22331 3.22727 3.23166 3.23185 3.23550 3.24473 3.24672 3.24985 3.25134 3.25515 3.26689 3.27169 3.27479 3.27532 3.28294 3.30020 3.30470 3.31361 3.31509 3.31907 3.32383 3.33245 3.33939 3.34476 3.35525 3.35662 3.36118 3.36531 3.38580 3.38658 3.39235 3.39372 3.39690 3.40449 3.41013 3.41210 3.41558 3.42501 3.43038 3.43925 3.45285 3.45337 3.45650 3.46793 3.47114 3.47488 3.47646 3.49451 3.49543 3.50395 3.50512 3.51266 3.54688 3.54918 3.55432 3.55619 3.55712 3.56067 3.57656 3.58296 3.58824 3.59988 3.60472 3.61111 3.62199 3.62297 3.63801 3.64829 3.64928 3.65914 3.66634 3.69308 3.73357 3.73419 3.73888 3.74027 3.74602 3.74749 3.74810 3.75807 3.76454 3.77020 3.77949 3.78629 3.79072 3.79418 3.79947 3.81658 3.82612 3.83155 3.84494 3.85233 3.86634 3.87447 3.87741 3.89536 3.90828 3.90856 3.91460 3.91736 3.91924 3.92569 3.92714 3.94118 3.94536 3.95464 3.96631 3.97473 3.98296 3.99422 4.00620 4.00751 4.01227 4.01524 4.01956 4.02227 4.02499 4.02845 4.04547 4.07738 4.08919 4.09196 4.09302 4.09640 4.10107 4.10585 4.10967 4.11974 4.12759 4.12988 4.13658 4.14160 4.15413 4.15787 4.15968 4.17049 4.17889 4.18595 4.19563 4.20563 4.20761 4.21632 4.21932 4.22578 4.23580 4.24174 4.24242 4.24606 4.25595 4.26420 4.26733 4.28040 4.28292 4.29033 4.29118 4.29862 4.31932 4.37100 4.37232 4.38759 4.41278 4.42015 4.42394 4.42461 4.43238 4.43278 4.44436 4.46094 4.46176 4.48677 4.54025 4.55051 4.55859 4.57093 4.57169 4.58641 4.62607 4.64174 4.64239 4.65424 4.67326 4.68463 4.68489 4.69136 4.69242 4.71188 4.74114 4.74928 4.75344 4.75773 4.76702 4.78236 4.78796 4.79869 4.80131 4.82464 4.82796 4.83491 4.83864 4.84043 4.84843 4.85095 4.87086 4.87474 4.88615 4.88886 4.91549 4.93088 4.98045 5.00264 5.01812 5.02100 5.02551 5.04352 5.05023 5.07182 5.12612 5.13284 5.13434 5.14064 5.14118 5.15052 5.15517 5.16186 5.17598 5.19573 5.23607 5.24303 5.24738 5.26435 5.26669 5.27347 5.27617 5.27657 5.31343 5.31774 5.33175 5.33743 5.33983 5.34273 5.36909 5.37243 5.37493 5.38158 5.39577 5.40783 5.40960 5.41062 5.41832 5.42771 5.43239 5.43480 5.47407 5.49375 5.50634 5.52093 5.53972 5.55487 5.56800 5.56910 5.59775 5.60579 5.62203 5.64099 5.64679 5.66318 5.66644 5.68979 5.71700 5.72607 5.72836 5.72879 5.73672 5.74486 5.74587 5.76189 5.76409 5.77510 5.78073 5.79138 5.81609 5.87358 5.90487 5.97170 6.02523 6.18356 6.21915 6.26207 6.33343 6.46432 6.51991 6.52820 6.77339 6.77687 6.83121 6.88514 6.90205 6.90315 6.93664 6.94379 6.94487 6.94695 6.94876 6.95529 6.95598 6.96001 6.96037 6.96093 6.96104 6.96972 6.97186 6.97316 6.98137 6.98301 6.99926 7.02803 7.07542 7.08341 7.08886 7.08935 7.10641 7.11768 7.16701 7.17003 7.17638 7.18325 7.21849 7.23221 7.24626 7.25124 7.47120 7.47815 7.48375 7.48865 7.52790 7.55162 7.62694 7.62872 7.70335 7.70737 7.73363 7.74253 8.38500 8.38720 8.41869 8.41943 8.42967 8.43160 8.56217 8.56732 8.60146 8.60172 8.67531 8.68574 8.79992 8.80202 8.88089 8.88741 8.89806 8.90669 8.99919 9.00536 9.05525 9.06757 9.09576 9.09735 9.11334 9.17017 9.20266 9.21072 9.26456 9.27280 16.14403 22.65993 22.96630 22.98361 23.02429 23.11061 23.13720 23.41071 23.53076 23.61880 23.63085 23.63736 23.83124 32.52822 32.76003 32.99717 33.10076 34.84629 34.94222 35.17545 43.16671 44.14795 57.23603 57.25383 57.41152 57.42106 57.47093 57.56546 119.79095 2-A. -10.9895 10.6815 0.0004 15.3253 -171.2471 -141.2050 -163.3176 5.0342 0.0027 -0.0008 -12.6572 17.3849 -4.7277 5.0342 0.0027 -0.0008 -333.0439 114.3099 0.0003 -41.9272 17.0169 0.0039 -7.1059 -29.2995 0.0031 -0.0061 -11556.2115 -3317.2918 -477.2135 121.1830 0.0288 188.3578 -0.0024 -0.0096 -0.0123 -2618.9262 -1989.9806 -791.2444 -0.0190 0.0076 29.3490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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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-BERON203 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1681.2378735 S2=0.775567 S2-1=0. 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