Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 12-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 71 72 344 (5D, 7F) def2SVP 96 96 C1[X(C15H16BIN)] C1[X(C15H16BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 331.8826699999999 0 2 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;29,24,28,25,27,26,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHCHHCHHBCHHCHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;;s24;s23s25;s26;s27;s24s28;s24;s25;s27;s28;s29;/rC:2.1872,-.0576,1.0653;3.184,.6705,.4795;3.5587,.3954,-.8687;2.9029,-.6376,-1.6002;1.9089,-1.3611,-1.0015;1.5889,-1.0532,.3106;4.3573,.9704,-1.3385;3.6889,1.4584,1.0416;3.1946,-.8546,-2.6299;.9838,-2.4894,-1.4122;1.505,-3.2553,-2.0057;.1856,-2.0821,-2.058;.3506,-3.0466,-.0928;-.7105,-3.304,-.2212;.8574,-3.9786,.2181;.6777,-1.9004,.966;1.5244,-.0862,2.4287;2.2734,-.082,3.2354;.9227,.828,2.5578;.6085,-1.3601,2.4632;.9948,-2.1114,3.1735;-.4103,-1.1205,2.8052;-2.3392,-.7094,-1.5453;.9617,1.8646,-2.7606;-.0085,.8657,-2.7174;-.8553,.7852,-1.6119;-.7399,1.6863,-.554;.238,2.6798,-.6101;1.0869,2.7719,-1.7107;1.6359,1.9175,-3.617;-.0948,.1525,-3.5384;-1.4058,1.6184,.3082;.3318,3.3859,.218;1.8544,3.5473,-1.7472; /usr/local/CompChem/Gaussian/g16/g16 Output=63_a_PhI_2.log chk=63_a_PhI_2.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 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 5 0 0 0 0 0 0 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 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 13 13 13 16 17 17 17 20 20 23 24 24 24 25 25 26 27 27 28 28 29 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 31 14 15 16 20 18 19 20 21 22 26 25 29 30 26 31 27 28 32 29 33 34 1.3663 1.3852 1.5162 1.4261 1.0917 1.4256 1.0905 1.3674 1.092 1.3852 1.5158 1.4063 1.1002 1.1046 1.5659 2.6951 1.0993 1.1055 1.5943 1.5932 1.1008 1.102 1.5694 1.1037 1.1011 2.1072 1.3932 1.3932 1.0912 1.3948 1.0909 1.3944 1.3952 1.0915 1.393 1.0923 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 10 14 14 15 6 6 13 1 1 1 18 18 19 16 16 16 17 17 21 25 25 29 24 24 26 23 23 25 26 26 28 27 27 29 24 24 28 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 31 14 15 16 15 16 16 13 20 20 18 19 20 19 20 20 17 21 22 21 22 22 29 30 30 26 31 31 25 27 27 28 32 32 29 33 33 28 34 34 25 117.6785 135.598 106.7143 119.6174 120.0891 120.2935 120.2652 119.8684 119.8632 119.5446 120.3235 120.131 117.7158 135.9585 106.3246 125.1733 117.3193 117.2096 112.0355 108.9613 106.4627 106.4788 113.4785 109.3647 134.5953 112.0387 110.5836 102.7539 106.1397 116.3496 108.9787 104.8661 105.1752 149.2046 111.1927 109.1746 106.8685 106.4091 112.5823 110.6165 103.2546 111.0228 113.9472 111.2511 111.7252 105.7872 120.4041 119.2955 120.29 119.2553 120.0307 120.7122 119.5664 119.5157 120.9163 119.1872 120.5758 120.237 120.395 119.3451 120.2598 119.8417 120.0342 120.1218 96.9148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 5 5 5 11 13 5 5 5 11 11 11 12 12 12 10 10 10 14 14 15 15 6 6 6 13 13 13 1 1 1 18 18 18 19 19 19 29 29 30 30 25 25 30 30 24 24 31 31 24 26 23 23 25 25 26 26 32 32 27 27 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 12 12 12 13 13 13 13 13 13 13 13 13 31 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 29 29 29 29 26 26 26 26 31 31 27 27 27 27 28 28 28 28 29 29 29 29 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 13 20 31 31 31 14 15 16 14 15 16 14 15 16 25 6 20 6 20 6 20 17 21 22 17 21 22 16 21 22 16 21 22 16 21 22 26 31 26 31 28 34 28 34 23 27 23 27 12 12 28 32 28 32 29 33 29 33 24 34 24 34 0.6297 -179.4197 179.348 -0.7014 -0.8624 172.6755 -179.926 -6.3882 -47.2977 69.8064 -170.5241 131.5172 -111.3787 8.2908 -0.326 -179.672 179.7235 0.3775 0.1802 -179.4945 179.5263 -0.1484 -0.3504 179.1928 179.3249 -1.1319 0.7189 -172.8254 -178.9502 7.5055 41.5871 -75.97 166.1826 -138.8343 103.6087 -14.2388 -171.566 1.5814 2.4965 175.6438 19.9629 -101.0567 135.963 140.7723 -101.0394 15.1403 -95.5247 22.6637 138.8434 23.1917 141.38 -102.4403 -61.1946 -10.8969 -177.8984 -133.6788 59.3196 106.4279 -60.5737 3.6999 -115.605 125.0804 170.6823 51.3774 -67.9372 -7.1999 111.9472 -130.0707 -129.5598 -10.4127 107.5694 111.5359 -129.3169 -11.3348 0.1128 -179.4075 178.9439 -0.5764 0.0537 179.5174 -178.7657 0.6981 179.3738 -0.1641 -1.1093 179.3529 123.8541 -55.6591 -179.4906 0.4426 0.0475 179.9807 0.1218 -179.8918 -179.8117 0.1747 -0.1724 -179.6356 179.8413 0.378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 363 A 344 A 604 363 1512.7965907641 34 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 29 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00125 0.00170 0.00461 0.00792 0.00903 0.01460 0.01498 0.01733 0.01762 0.01946 0.01975 0.02005 0.02096 0.02152 0.02170 0.02181 0.02211 0.02230 0.02242 0.02352 0.02427 0.03068 0.03401 0.03526 0.04021 0.04331 0.05539 0.05627 0.05872 0.06044 0.06764 0.07543 0.07864 0.07948 0.08260 0.08548 0.08656 0.10267 0.10596 0.14031 0.15768 0.15967 0.15996 0.16000 0.16006 0.16009 0.16034 0.18037 0.20806 0.21586 0.21918 0.22167 0.22441 0.22876 0.23491 0.23930 0.24187 0.24410 0.24435 0.24591 0.25369 0.25914 0.26262 0.29963 0.30902 0.33062 0.33222 0.33389 0.33563 0.33580 0.33704 0.33746 0.34055 0.34558 0.34588 0.34621 0.34630 0.34639 0.34689 0.34762 0.35141 0.36453 0.40392 0.40513 0.42318 0.42480 0.44643 0.45204 0.45537 0.46726 0.46819 0.47548 0.49095 0.51720 1.69383 -4.28988065e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.58348 2.61721 2.86789 2.69489 2.06363 2.69677 2.06054 2.58261 2.06344 2.61803 2.86671 2.65398 2.08084 2.08336 2.96472 5.29340 2.08185 2.08479 3.00663 3.01099 2.08097 2.08300 2.96583 2.08482 2.08110 3.98375 2.63369 2.63190 2.06263 2.63593 2.06202 2.63652 2.63599 2.06213 2.63310 2.06423 2.06266 2.05423 2.36446 1.86445 2.08710 2.09710 2.09898 2.09822 2.09223 2.09246 2.08758 2.09899 2.09662 2.05355 2.36509 1.86450 2.18540 2.04969 2.04733 1.93450 1.92005 1.86793 1.85200 1.95758 1.93265 2.24348 1.94427 1.94275 1.80235 1.84405 1.98726 1.94614 1.83966 1.83729 2.60160 1.93517 1.91744 1.86724 1.85196 1.95676 1.93612 1.80287 1.94382 1.98502 1.94113 1.94962 1.84432 2.10039 2.08508 2.09746 2.08317 2.09415 2.10584 2.08740 2.08701 2.10874 2.08033 2.10484 2.09800 2.10185 2.08273 2.09860 2.09179 2.09238 2.09890 1.56158 0.00002 -3.13946 -3.13012 0.01358 0.01931 3.11747 -3.13066 -0.03251 -0.94597 1.09554 -3.08456 2.20622 -2.03546 0.06762 -0.01779 -3.13379 3.12169 0.00569 0.01769 -3.12267 3.13369 -0.00667 0.00016 3.12976 3.14052 -0.01306 -0.01940 -3.11761 3.13097 0.03276 0.94709 -1.09566 3.08673 -2.20560 2.03484 -0.06595 -3.08688 -0.01679 0.01478 3.08487 -0.34487 -2.43841 1.71637 2.21157 -2.01832 0.07177 -1.94643 0.10686 2.19696 0.11884 2.17213 -2.02096 -0.90845 -0.05330 -3.06044 -2.16416 1.11189 2.03447 -0.97267 0.05608 -2.02892 2.17259 3.06331 0.97831 -1.10336 -0.07448 2.01239 -2.21476 -2.19954 -0.11268 1.94336 2.01665 -2.17968 -0.12364 -0.00484 -3.13843 3.11279 -0.02080 0.01063 3.13576 -3.10684 0.01830 3.12619 -0.00728 -0.02346 3.12625 1.98429 -1.14919 -3.12004 0.01593 0.01343 -3.13378 -0.00755 3.13791 3.13964 0.00191 -0.00436 -3.12943 3.13332 0.00826 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 -0.00000 -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 -0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00004 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 -0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00000 -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 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 0.00029 0.00040 0.00039 0.00036 0.00048 0.00046 0.00036 0.00048 0.00047 -0.00007 0.00004 -0.00002 0.00008 0.00009 0.00004 0.00004 -0.00001 0.00009 -0.00001 -0.00001 -0.00011 -0.00029 -0.00019 -0.00004 -0.00007 0.00006 0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00004 -0.00000 2.58348 2.61721 2.86789 2.69490 2.06363 2.69677 2.06054 2.58261 2.06344 2.61803 2.86672 2.65398 2.08084 2.08336 2.96472 5.29282 2.08185 2.08479 3.00663 3.01099 2.08098 2.08300 2.96583 2.08481 2.08111 3.98373 2.63368 2.63190 2.06263 2.63592 2.06201 2.63652 2.63599 2.06213 2.63310 2.06423 2.06265 2.05423 2.36446 1.86445 2.08710 2.09710 2.09898 2.09822 2.09223 2.09246 2.08758 2.09899 2.09662 2.05355 2.36509 1.86450 2.18541 2.04969 2.04732 1.93450 1.92006 1.86792 1.85197 1.95757 1.93268 2.24347 1.94428 1.94275 1.80236 1.84404 1.98726 1.94613 1.83966 1.83730 2.60160 1.93513 1.91747 1.86724 1.85195 1.95672 1.93617 1.80288 1.94391 1.98493 1.94113 1.94962 1.84431 2.10039 2.08508 2.09747 2.08318 2.09417 2.10581 2.08739 2.08703 2.10875 2.08032 2.10485 2.09800 2.10185 2.08273 2.09861 2.09179 2.09238 2.09890 1.56178 0.00005 -3.13946 -3.13015 0.01353 0.01929 3.11756 -3.13066 -0.03238 -0.94626 1.09525 -3.08478 2.20588 -2.03580 0.06736 -0.01778 -3.13379 3.12172 0.00571 0.01767 -3.12267 3.13367 -0.00667 0.00018 3.12974 3.14052 -0.01311 -0.01940 -3.11772 3.13101 0.03268 0.94719 -1.09554 3.08682 -2.20554 2.03492 -0.06591 -3.08691 -0.01672 0.01485 3.08504 -0.34494 -2.43848 1.71631 2.21157 -2.01832 0.07177 -1.94643 0.10686 2.19695 0.11882 2.17211 -2.02099 -0.90834 -0.05333 -3.06067 -2.16420 1.11165 2.03443 -0.97290 0.05586 -2.02920 2.17233 3.06328 0.97822 -1.10343 -0.07419 2.01279 -2.21437 -2.19918 -0.11220 1.94382 2.01701 -2.17920 -0.12317 -0.00491 -3.13839 3.11277 -0.02071 0.01071 3.13580 -3.10680 0.01829 3.12628 -0.00729 -0.02347 3.12614 1.98400 -1.14938 -3.12008 0.01586 0.01349 -3.13375 -0.00759 3.13788 3.13963 0.00192 -0.00440 -3.12942 3.13328 0.00826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000004 0.000992 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.399028e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 13 13 13 16 17 17 17 20 20 23 24 24 24 25 25 26 27 27 28 28 29 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 31 14 15 16 20 18 19 20 21 22 26 25 29 30 26 31 27 28 32 29 33 34 1.3671 1.385 1.5176 1.4261 1.092 1.4271 1.0904 1.3667 1.0919 1.3854 1.517 1.4044 1.1011 1.1025 1.5689 2.8011 1.1017 1.1032 1.591 1.5933 1.1012 1.1023 1.5694 1.1032 1.1013 2.1081 1.3937 1.3927 1.0915 1.3949 1.0912 1.3952 1.3949 1.0912 1.3934 1.0923 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 10 14 14 15 6 6 13 1 1 1 18 18 19 16 16 16 17 17 21 25 25 29 24 24 26 23 23 25 26 26 28 27 27 29 24 24 28 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 31 14 15 16 15 16 16 13 20 20 18 19 20 19 20 20 17 21 22 21 22 22 29 30 30 26 31 31 25 27 27 28 32 32 29 33 33 28 34 34 25 117.6987 135.4738 106.8251 119.5819 120.1552 120.2628 120.2189 119.8761 119.8889 119.6096 120.2631 120.1273 117.66 135.5096 106.8277 125.2144 117.4384 117.3031 110.8384 110.0108 107.0243 106.1115 112.1613 110.7326 128.542 111.3984 111.3116 103.2671 105.6561 113.8617 111.5056 105.4046 105.269 149.0605 110.8772 109.861 106.9848 106.1093 112.1142 110.9316 103.297 111.3728 113.7335 111.2183 111.7048 105.6719 120.3437 119.4661 120.1759 119.357 119.9858 120.6556 119.5994 119.5771 120.8219 119.1941 120.5987 120.2064 120.427 119.3317 120.241 119.8508 119.8844 120.2581 89.4717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 5 5 5 11 13 5 5 5 11 11 11 12 12 12 10 10 10 14 14 15 15 6 6 6 13 13 13 1 1 1 18 18 18 19 19 19 29 29 30 30 25 25 30 30 24 24 31 31 24 26 23 23 25 25 26 26 32 32 27 27 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 12 12 12 13 13 13 13 13 13 13 13 13 31 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 29 29 29 29 26 26 26 26 31 31 27 27 27 27 28 28 28 28 29 29 29 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 13 20 31 31 31 14 15 16 14 15 16 14 15 16 25 6 20 6 20 6 20 17 21 22 17 21 22 16 21 22 16 21 22 16 21 22 26 31 26 31 28 34 28 34 23 27 23 27 12 12 28 32 28 32 29 33 29 33 24 34 24 0.0014 -179.8776 -179.3427 0.7783 1.1066 178.618 -179.3739 -1.8625 -54.1999 62.77 -176.7323 126.4068 -116.6233 3.8744 -1.019 -179.5527 178.8599 0.3262 1.0138 -178.9158 179.5473 -0.3822 0.009 179.3222 179.9386 -0.7481 -1.1117 -178.6261 179.3912 1.8767 54.2641 -62.777 176.8566 -126.3714 116.5875 -3.7789 -176.8651 -0.9619 0.8469 176.7501 -19.7594 -139.7107 98.3407 126.7137 -115.6414 4.1124 -111.522 6.1229 125.8767 6.8089 124.4538 -115.7924 -52.0504 -3.0539 -175.3502 -123.9971 63.7066 116.5666 -55.7298 3.2134 -116.2486 124.4805 175.5148 56.0528 -63.2181 -4.2671 115.3012 -126.8965 -126.0243 -6.456 111.3463 115.5453 -124.8864 -7.0841 -0.2775 -179.8188 178.3498 -1.1915 0.609 179.6658 -178.0086 1.0483 179.1175 -0.4172 -1.3443 179.121 113.6914 -65.8438 -178.7653 0.9127 0.7695 -179.5525 -0.4328 179.789 179.8879 0.1096 -0.2499 -179.3032 179.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0326716430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.8826699999999 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18.1460 -5.6720 3.2403 -867.1881 -727.5457 -570.6989 13.8870 4.0885 -28.3587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.8826699999999 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;29,24,28,25,27,26,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHCHHCHHBCHHCHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;;s24;s23s25;s26;s27;s24s28;s24;s25;s27;s28;s29;/rC:2.6565,.0831,.712;3.7591,.5258,.0357;4.0498,0,-1.2576;3.2074,-.9978,-1.8333;2.1084,-1.4318,-1.1467;1.8633,-.8706,.096;4.9319,.3443,-1.7982;4.4136,1.2758,.4848;3.4392,-1.4136,-2.816;.9952,-2.4296,-1.4051;1.407,-3.4199,-1.6543;.4028,-2.1155,-2.2802;.1033,-2.467,-.115;-.9576,-2.2918,-.3547;.1395,-3.4578,.3688;.7488,-1.3433,.8079;2.015,.3883,2.0531;2.7416,.269,2.8719;1.6915,1.4416,2.0824;.7888,-.5793,2.2056;.9361,-1.2816,3.0436;-.1372,-.0299,2.4371;-2.5719,-.7863,-2.7501;.8816,1.7198,-1.8498;-.0131,.8465,-2.4654;-1.2002,.512,-1.8138;-1.4955,1.0336,-.5539;-.5942,1.9123,.047;.5911,2.2582,-.5986;1.8233,1.9616,-2.3459;.2217,.4258,-3.4445;-2.4219,.7637,-.0442;-.8248,2.3248,1.0319;1.2998,2.9372,-.1209; 0.000000 1.367121 0.000000 2.414050 1.426076 0.000000 2.819657 2.473615 1.427068 0.000000 2.459736 2.820493 2.414856 1.366657 0.000000 1.384966 2.355281 2.714925 2.354780 1.385402 0.000000 3.398092 2.184445 1.090392 2.185477 3.398764 3.805300 0.000000 2.135760 1.092026 2.189950 3.463711 3.912396 3.355869 2.519580 0.000000 3.911467 3.463472 2.190767 1.091928 2.134968 3.355300 2.520740 4.367716 0.000000 3.681807 4.295216 3.905717 2.669638 1.516998 2.331836 4.831783 5.383896 2.999276 0.000000 4.408206 4.894613 4.340236 3.023309 2.168462 3.125886 5.158994 5.972028 3.082987 1.101135 0.000000 4.343611 4.858482 4.338376 3.052032 2.159009 3.054463 5.176473 5.935708 3.162196 1.102465 1.761163 0.000000 3.702191 4.726995 4.792335 3.840136 2.481172 2.385568 5.835432 5.739962 4.419640 1.568865 2.230949 2.213901 0.000000 4.454204 5.508029 5.580461 4.605241 3.281315 3.190727 6.612061 6.502468 5.114827 2.221756 2.924618 2.364252 1.101667 0.000000 4.357914 5.392729 5.467381 4.507024 3.205906 3.120866 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3.475054 4.019334 3.539110 2.244354 2.221175 2.386090 2.985024 1.103237 0.000000 3.285332 4.610464 5.584129 5.509927 4.455475 3.192092 6.616173 5.121146 6.503847 4.669419 5.533223 5.186017 3.537054 3.685524 4.013083 2.272452 2.225842 2.926750 2.373917 1.101272 1.756794 0.000000 6.330843 7.040230 6.833217 5.855432 4.989279 5.270645 7.648023 7.969614 6.044138 4.151390 4.895775 3.291900 4.114033 3.257393 4.921017 4.898721 6.744747 7.807404 6.818710 5.991409 6.791121 5.779972 0.000000 3.520264 3.641556 3.653149 3.576987 3.454294 3.385331 4.277794 4.257020 4.158477 4.174692 5.170248 3.889016 4.598362 4.659522 5.681641 4.057558 4.276726 5.278213 4.024392 4.662717 5.740800 4.741032 4.361036 0.000000 4.219759 4.537462 4.322316 3.764663 3.380905 3.609827 5.015056 5.337044 4.141173 3.587968 4.569137 2.996785 4.064145 3.898212 5.155899 4.011313 4.974030 6.034077 4.893191 4.949220 5.981591 4.981850 3.048713 1.393688 0.000000 4.630122 5.292964 5.304089 4.659029 3.894848 3.865780 6.134408 6.114027 5.122121 3.693180 4.720472 3.113023 3.668680 3.169988 4.724161 3.756852 5.030503 6.128053 4.940316 4.615461 5.601328 4.415194 2.108108 2.407103 1.394873 0.000000 4.443624 5.311951 5.684522 5.280229 4.406545 3.915427 6.582965 6.004619 5.954594 4.349939 5.428588 4.062113 3.873391 3.374468 4.868007 3.541359 4.420095 5.502259 4.156227 3.928696 4.920892 3.452925 3.048638 2.793045 2.426207 1.395188 0.000000 3.788870 4.568792 5.188966 5.143577 4.462289 3.713038 6.033360 5.067030 5.960433 4.846348 5.944115 4.757496 4.437506 4.238848 5.429577 3.602990 3.626995 4.669959 3.096589 3.574954 4.639211 3.113494 4.361025 2.411029 2.790390 2.406419 1.394903 0.000000 3.273343 3.666027 4.182798 4.355530 4.027237 3.448268 4.893298 4.092684 5.148806 4.773777 5.832801 4.689656 4.774898 4.812528 5.814884 3.869608 3.543396 4.541637 3.010906 3.994259 5.090651 3.870625 4.889122 1.392739 2.417285 2.781157 2.419897 1.393374 0.000000 3.684316 3.388390 3.160574 3.307011 3.610364 3.739810 3.546684 3.897779 3.771451 4.566511 5.441744 4.317991 5.248619 5.458004 6.290877 4.692922 4.675849 5.561874 4.460713 5.314390 6.352339 5.539606 5.199311 1.091496 2.151817 3.395015 3.884223 3.401906 2.158548 0.000000 4.829348 4.963380 4.429175 3.679235 3.505715 4.112297 4.990272 5.808055 3.759053 3.593084 4.404441 2.801147 4.412201 4.280521 5.443370 4.635783 5.782841 6.802350 5.808545 5.766751 6.746913 5.910155 3.123430 2.157110 1.091172 2.165281 3.416687 3.881534 3.404907 2.476039 0.000000 5.179382 6.186127 6.628599 6.163842 5.153573 4.588509 7.571740 6.875064 6.839306 4.870964 5.895447 4.611827 4.101168 3.402450 4.955102 3.901192 4.922052 5.950743 4.680041 4.144202 4.999467 3.465158 3.122045 3.884272 3.416342 2.165014 1.091233 2.160601 3.408711 4.975400 4.320267 0.000000 4.152972 5.024045 5.865818 5.958794 5.240379 4.279307 6.713535 5.370356 6.852964 5.644051 6.722980 5.673922 5.013792 4.822089 5.899823 3.997621 3.585743 4.509076 2.866272 3.523492 4.489280 2.827061 5.199541 3.403227 3.882724 3.394838 2.152162 1.092345 2.160516 4.307432 4.973865 2.479039 0.000000 3.268088 3.447870 4.181102 4.696304 4.560075 3.855381 4.767487 3.580922 5.547060 5.526661 6.540339 5.567517 5.535077 5.700211 6.517834 4.414583 3.425581 4.260914 2.691588 4.247261 5.286212 4.172770 5.980627 2.155455 3.404680 3.872644 3.409538 2.160004 1.091510 2.485294 4.303007 4.310540 2.493541 0.000000 C15H16BIN(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 0 331.8826699999999 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;29,24,28,25,27,26,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHCHHCHHBCHHCHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;;s24;s23s25;s26;s27;s24s28;s24;s25;s27;s28;s29;/rC:-3.2037,.1973,-.195;-3.8595,-.1439,.955;-3.4125,-1.2654,1.714;-2.3012,-2.0399,1.2647;-1.6545,-1.6882,.1133;-2.1191,-.5772,-.5716;-3.9364,-1.5463,2.6282;-4.7213,.438,1.2885;-1.9694,-2.9093,1.8361;-.4684,-2.2214,-.6679;-.6006,-3.2897,-.9001;.4471,-2.152,-.0577;-.3404,-1.3457,-1.9632;.6753,-.9325,-2.0703;-.5148,-1.9462,-2.8721;-1.4678,-.2399,-1.7694;-3.3507,1.2861,-1.2419;-4.373,1.3018,-1.651;-3.191,2.274,-.7797;-2.2752,1.0051,-2.3498;-2.7506,.7613,-3.3151;-1.6478,1.8895,-2.5421;3.1112,-.2185,-.029;-.5595,1,1.9858;.6045,.3275,1.618;1.3345,.776,.5173;.9087,1.8805,-.2211;-.2542,2.5484,.163;-.9869,2.1126,1.2652;-1.1467,.6346,2.8302;.9323,-.5452,2.1849;1.4787,2.2238,-1.0859;-.5878,3.4155,-.4114;-1.9026,2.6303,1.5565; 0.5638803 0.1957897 0.1895586 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= 362 362 362 362 362 MxSgAt= 34 MxSgA2= 34. 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= 362 362 362 362 362 MxSgAt= 34 MxSgA2= 34. 1 0.7875 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 C C C C C N H H H C H H C H H B C H H C H H I C C C C C C H H H H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 127 13 13 13 13 13 13 1 1 1 1 1 0.05812 -0.05130 0.09469 -0.05160 0.05839 -0.01841 -0.00767 0.00184 0.00185 -0.01286 0.00278 0.00659 -0.00654 0.00233 0.00485 0.02406 -0.01296 0.00378 0.00581 -0.00703 0.00454 0.00337 0.00000 0.00028 -0.00013 0.00164 -0.00054 0.00113 -0.00004 -0.00003 0.00007 0.00003 -0.00007 0.00010 65.33747 -57.67329 106.44874 -58.00664 65.64068 -5.94951 -34.28207 8.23958 8.27964 -14.45178 12.41263 29.44430 -7.35313 10.40245 21.68321 34.50776 -14.57492 16.87658 25.98824 -7.90522 20.31158 15.06251 0.00138 0.30920 -0.14507 1.84838 -0.60560 1.27210 -0.04444 -0.15522 0.30349 0.15549 -0.31191 0.45717 23.31403 -20.57927 37.98356 -20.69821 23.42223 -2.12293 -12.23270 2.94009 2.95438 -5.15675 4.42914 10.50646 -2.62378 3.71185 7.73711 12.31323 -5.20070 6.02198 9.27325 -2.82078 7.24768 5.37468 0.00049 0.11033 -0.05176 0.65955 -0.21609 0.45392 -0.01586 -0.05539 0.10829 0.05548 -0.11130 0.16313 21.79423 -19.23774 35.50748 -19.34893 21.89538 -1.98454 -11.43527 2.74843 2.76179 -4.82060 4.14041 9.82156 -2.45274 3.46988 7.23274 11.51055 -4.86167 5.62942 8.66874 -2.63690 6.77521 5.02431 0.00046 0.10314 -0.04839 0.61655 -0.20201 0.42433 -0.01482 -0.05178 0.10123 0.05187 -0.10404 0.15249 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 0.066881 -0.031491 0.106893 -0.024568 0.076511 0.030797 0.002177 -0.003487 0.001329 -0.000412 -0.001289 0.004795 0.000761 0.001515 -0.002045 0.045552 0.000562 -0.001303 -0.003958 -0.002890 -0.002158 -0.001860 0.001869 0.001351 0.000796 0.005688 0.000517 0.000759 -0.001202 0.000230 0.001271 0.000468 -0.001020 -0.001257 0.035076 -0.011804 0.068647 -0.011405 0.034134 0.010626 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0.000007761 0.000566235 -0.000781381 -0.000136849 -0.000633376 0.000186343 0.000641592 -0.001055062 0.001433876 0.000914189 -0.000786192 -0.000589116 -0.000361995 0.001455342 0.000119160 -0.000141863 0.000094554 0.000020243 0.000222182 0.000026867 0.000050976 -0.000254205 0.000167398 0.000016526 0.001927989 -0.000606042 0.000022525 0.000246836 -0.000165463 0.000225430 0.001655317 -0.000805732 0.000344392 0.000289137 0.000293168 -0.000124948 -0.000167761 -0.000055627 -0.000215897 -0.000026025 -0.000023689 0.000153698 0.000339342 -0.000296305 -0.001019803 -0.000098606 -0.000021185 -0.000591963 -0.000206284 0.000265365 0.000068711 -0.000524588 0.000446208 0.000508003 -0.000337145 0.000115474 -0.000062465 -0.000111462 0.000053530 -0.000040848 0.000094133 -0.000069799 0.000416651 -0.003699276 0.002023735 0.000344050 -0.000335349 0.000632217 0.001174385 -0.000452023 0.000217224 0.000300483 -0.000135299 0.000038361 -0.000507247 0.000711690 -0.000007706 0.000374913 -0.000540357 -0.000529686 0.000456115 0.000257123 -0.000204305 -0.000876546 0.000119405 0.000434386 -0.000387838 -0.000390241 -0.000132724 -0.000196696 0.000174890 -0.000111918 -0.000019339 0.000132949 -0.000167547 -0.000081301 0.000018816 -0.000163779 0.000133838 0.003699276 0.000665511 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7869 0.7867 0.7873 0.7871 0.7869 0.7869 0.7867 0.7867 0.7866 0.7866 0.7867 0.7867 0.7868 0.7868 0.7868 0.7868 0.7868 0.7868 0.7868 0.7868 0.7868 0.7868 0.7868 0.7868 0.7868 0.7868 0.7868 open 1 1 1 -957.945337263176 -957.945337660658 -0.000000397482 -957.945337686539 -0.000000025881 -957.945337687449 -0.000000000910 -957.945337687528 -0.000000000079 -957.945337687554 -0.000000000026 -957.945337687583 -0.000000000029 -957.945337688 7 0.7868 7.660796578611e+02 -5.171673808343e+03 1.940862280592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591422 LenY= 1572459212 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. 0.7868 (Enter /usr/local/CompChem/Gaussian/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 C C C C C N H H H C H H C H H B C H H C H H I C C C C C C H H H H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 127 13 13 13 13 13 13 1 1 1 1 1 0.05873 -0.05135 0.09447 -0.05047 0.05778 -0.01593 -0.00771 0.00182 0.00176 -0.01305 0.00440 0.00539 -0.00869 0.00360 0.00427 0.02323 -0.01332 0.00444 0.00544 -0.00878 0.00421 0.00349 0.00000 0.00062 0.00000 0.00104 0.00045 0.00107 -0.00022 -0.00008 0.00009 -0.00000 -0.00001 0.00012 66.02428 -57.72445 106.19924 -56.73336 64.95767 -5.14559 -34.44245 8.15598 7.86109 -14.67231 19.65738 24.09130 -9.77039 16.08389 19.07320 33.31700 -14.97100 19.82519 24.30649 -9.86839 18.82854 15.60280 0.00011 0.69693 0.00074 1.17017 0.50351 1.20825 -0.24691 -0.37835 0.39231 -0.00643 -0.06559 0.53791 23.55910 -20.59752 37.89453 -20.24387 23.17851 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -957.9453377 0.786762 0. 0.750866 5.162E-9 2.422E-6 -2.9455676,0.4475374,2.4980302,3.3295559,-2.1559196,3.615594 C01 [X(C15H16B1I1N1)] 0.1567108 0.2560362 0.3621648 -0.000001023 0.000000441 -0.000001141 0.000002513 -0.000001944 -0.000001019 0.000000820 0.000000746 -0.000001380 -0.000004927 -0.000001442 -0.000002040 -0.000001145 -0.000000000 -0.000002326 -0.000000489 0.000003208 0.000000428 -0.000000472 -0.000000698 -0.000002375 0.000000790 -0.000000854 -0.000001720 -0.000001885 0.000000688 -0.000002073 0.000001099 0.000002932 -0.000001779 -0.000002537 0.000000765 -0.000001739 -0.000004483 -0.000003277 -0.000001024 0.000003316 -0.000002119 0.000000478 -0.000000409 0.000000126 0.000002142 -0.000002315 0.000000268 -0.000002039 0.000000703 0.000000060 -0.000000252 0.000001217 0.000000196 0.000000255 0.000002740 -0.000002982 -0.000000946 0.000001840 -0.000001584 -0.000000589 0.000002104 -0.000001716 -0.000000119 0.000001700 -0.000000890 -0.000000279 0.000000212 0.000001557 -0.000001445 -0.000000183 0.000003637 0.000001934 0.000004195 -0.000004646 0.000005442 -0.000003441 0.000007896 -0.000001667 -0.000001409 0.000004329 -0.000005052 0.000003014 0.000000228 0.000006493 -0.000001961 -0.000003251 0.000003986 0.000001776 0.000001896 -0.000002181 -0.000000227 -0.000000522 -0.000000382 -0.000003377 -0.000004196 0.000006249 0.000000364 0.000000968 0.000002228 0.000001689 0.000000029 0.000002554 0.000000192 0.000000152 0.000001378 331.8826699999999 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;29,24,28,25,27,26,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHCHHCHHBCHHCHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;;s24;s23s25;s26;s27;s24s28;s24;s25;s27;s28;s29;/rC:2.6565,.0831,.712;3.7591,.5258,.0357;4.0498,0,-1.2576;3.2074,-.9978,-1.8333;2.1084,-1.4318,-1.1467;1.8633,-.8706,.096;4.9319,.3443,-1.7982;4.4136,1.2758,.4848;3.4392,-1.4136,-2.816;.9952,-2.4296,-1.4051;1.407,-3.4199,-1.6543;.4028,-2.1155,-2.2802;.1033,-2.467,-.115;-.9576,-2.2918,-.3547;.1395,-3.4578,.3688;.7488,-1.3433,.8079;2.015,.3883,2.0531;2.7416,.269,2.8719;1.6915,1.4416,2.0824;.7888,-.5793,2.2056;.9361,-1.2816,3.0436;-.1372,-.0299,2.4371;-2.5719,-.7863,-2.7501;.8816,1.7198,-1.8498;-.0131,.8465,-2.4654;-1.2002,.512,-1.8138;-1.4955,1.0336,-.5539;-.5942,1.9123,.047;.5911,2.2582,-.5986;1.8233,1.9616,-2.3459;.2217,.4258,-3.4445;-2.4219,.7637,-.0442;-.8248,2.3248,1.0319;1.2998,2.9372,-.1209; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 96 C1[X(C15H16BIN)] 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 0 331.8826699999999 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;29,24,28,25,27,26,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHCHHCHHBCHHCHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;;s24;s23s25;s26;s27;s24s28;s24;s25;s27;s28;s29;/rC:2.6565,.0831,.712;3.7591,.5258,.0357;4.0498,0,-1.2576;3.2074,-.9978,-1.8333;2.1084,-1.4318,-1.1467;1.8633,-.8706,.096;4.9319,.3443,-1.7982;4.4136,1.2758,.4848;3.4392,-1.4136,-2.816;.9952,-2.4296,-1.4051;1.407,-3.4199,-1.6543;.4028,-2.1155,-2.2802;.1033,-2.467,-.115;-.9576,-2.2918,-.3547;.1395,-3.4578,.3688;.7488,-1.3433,.8079;2.015,.3883,2.0531;2.7416,.269,2.8719;1.6915,1.4416,2.0824;.7888,-.5793,2.2056;.9361,-1.2816,3.0436;-.1372,-.0299,2.4371;-2.5719,-.7863,-2.7501;.8816,1.7198,-1.8498;-.0131,.8465,-2.4654;-1.2002,.512,-1.8138;-1.4955,1.0336,-.5539;-.5942,1.9123,.047;.5911,2.2582,-.5986;1.8233,1.9616,-2.3459;.2217,.4258,-3.4445;-2.4219,.7637,-.0442;-.8248,2.3248,1.0319;1.2998,2.9372,-.1209; 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 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "63_a_PhI_2.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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 13 13 13 16 17 17 17 20 20 23 24 24 24 25 25 26 27 27 28 28 29 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 31 14 15 16 20 18 19 20 21 22 26 25 29 30 26 31 27 28 32 29 33 34 1.3671 1.385 1.5176 1.4261 1.092 1.4271 1.0904 1.3667 1.0919 1.3854 1.517 1.4044 1.1011 1.1025 1.5689 2.8011 1.1017 1.1032 1.591 1.5933 1.1012 1.1023 1.5694 1.1032 1.1013 2.1081 1.3937 1.3927 1.0915 1.3949 1.0912 1.3952 1.3949 1.0912 1.3934 1.0923 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 10 14 14 15 6 6 13 1 1 1 18 18 19 16 16 16 17 17 21 25 25 29 24 24 26 23 23 25 26 26 28 27 27 29 24 24 28 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 31 14 15 16 15 16 16 13 20 20 18 19 20 19 20 20 17 21 22 21 22 22 29 30 30 26 31 31 25 27 27 28 32 32 29 33 33 28 34 34 25 117.6987 135.4738 106.8251 119.5819 120.1552 120.2628 120.2189 119.8761 119.8889 119.6096 120.2631 120.1273 117.66 135.5096 106.8277 125.2144 117.4384 117.3031 110.8384 110.0108 107.0243 106.1115 112.1613 110.7326 128.542 111.3984 111.3116 103.2671 105.6561 113.8617 111.5056 105.4046 105.269 149.0605 110.8772 109.861 106.9848 106.1093 112.1142 110.9316 103.297 111.3728 113.7335 111.2183 111.7048 105.6719 120.3437 119.4661 120.1759 119.357 119.9858 120.6556 119.5994 119.5771 120.8219 119.1941 120.5987 120.2064 120.427 119.3317 120.241 119.8508 119.8844 120.2581 89.4717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 5 5 5 11 13 5 5 5 11 11 11 12 12 12 10 10 10 14 14 15 15 6 6 6 13 13 13 1 1 1 18 18 18 19 19 19 29 29 30 30 25 25 30 30 24 24 31 31 24 26 23 23 25 25 26 26 32 32 27 27 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 12 12 12 13 13 13 13 13 13 13 13 13 31 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 29 29 29 29 26 26 26 26 31 31 27 27 27 27 28 28 28 28 29 29 29 29 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 13 20 31 31 31 14 15 16 14 15 16 14 15 16 25 6 20 6 20 6 20 17 21 22 17 21 22 16 21 22 16 21 22 16 21 22 26 31 26 31 28 34 28 34 23 27 23 27 12 12 28 32 28 32 29 33 29 33 24 34 24 34 0.0014 -179.8776 -179.3427 0.7783 1.1066 178.618 -179.3739 -1.8625 -54.1999 62.77 -176.7323 126.4068 -116.6233 3.8744 -1.019 -179.5527 178.8599 0.3262 1.0138 -178.9158 179.5473 -0.3822 0.009 179.3222 179.9386 -0.7481 -1.1117 -178.6261 179.3912 1.8767 54.2641 -62.777 176.8566 -126.3714 116.5875 -3.7789 -176.8651 -0.9619 0.8469 176.7501 -19.7594 -139.7107 98.3407 126.7137 -115.6414 4.1124 -111.522 6.1229 125.8767 6.8089 124.4538 -115.7924 -52.0504 -3.0539 -175.3502 -123.9971 63.7066 116.5666 -55.7298 3.2134 -116.2486 124.4805 175.5148 56.0528 -63.2181 -4.2671 115.3012 -126.8965 -126.0243 -6.456 111.3463 115.5453 -124.8864 -7.0841 -0.2775 -179.8188 178.3498 -1.1915 0.609 179.6658 -178.0086 1.0483 179.1175 -0.4172 -1.3443 179.121 113.6914 -65.8438 -178.7653 0.9127 0.7695 -179.5525 -0.4328 179.789 179.8879 0.1096 -0.2499 -179.3032 179.5263 0.473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00136 0.00176 0.00416 0.00499 0.00710 0.01144 0.01211 0.01290 0.01410 0.01745 0.01827 0.01861 0.02063 0.02165 0.02249 0.02270 0.02554 0.02582 0.02703 0.02897 0.02996 0.03020 0.03076 0.03368 0.03465 0.03886 0.04011 0.04064 0.04454 0.04614 0.05612 0.06030 0.06129 0.06630 0.07064 0.07950 0.08198 0.08588 0.08830 0.10474 0.11017 0.11153 0.11551 0.11836 0.12150 0.12266 0.14183 0.15409 0.16296 0.16887 0.17778 0.18212 0.19206 0.19335 0.19460 0.20184 0.20979 0.21492 0.21901 0.22128 0.22313 0.22761 0.24579 0.28206 0.28615 0.29349 0.31400 0.31590 0.33487 0.33565 0.33604 0.33692 0.34122 0.34197 0.34267 0.34291 0.36306 0.36381 0.36530 0.36537 0.36703 0.36718 0.36833 0.37047 0.37136 0.38699 0.40183 0.43534 0.43691 0.45528 0.49305 0.49366 0.53045 0.55734 1.31884 Angle between quadratic step and forces= 81.61 degrees. 1 2 0.00029598 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.58348 2.61721 2.86789 2.69489 2.06363 2.69677 2.06054 2.58261 2.06344 2.61803 2.86671 2.65398 2.08084 2.08336 2.96472 5.29340 2.08185 2.08479 3.00663 3.01099 2.08097 2.08300 2.96583 2.08482 2.08110 3.98375 2.63369 2.63190 2.06263 2.63593 2.06202 2.63652 2.63599 2.06213 2.63310 2.06423 2.06266 2.05423 2.36446 1.86445 2.08710 2.09710 2.09898 2.09822 2.09223 2.09246 2.08758 2.09899 2.09662 2.05355 2.36509 1.86450 2.18540 2.04969 2.04733 1.93450 1.92005 1.86793 1.85200 1.95758 1.93265 2.24348 1.94427 1.94275 1.80235 1.84405 1.98726 1.94614 1.83966 1.83729 2.60160 1.93517 1.91744 1.86724 1.85196 1.95676 1.93612 1.80287 1.94382 1.98502 1.94113 1.94962 1.84432 2.10039 2.08508 2.09746 2.08317 2.09415 2.10584 2.08740 2.08701 2.10874 2.08033 2.10484 2.09800 2.10185 2.08273 2.09860 2.09179 2.09238 2.09890 1.56158 0.00002 -3.13946 -3.13012 0.01358 0.01931 3.11747 -3.13066 -0.03251 -0.94597 1.09554 -3.08456 2.20622 -2.03546 0.06762 -0.01779 -3.13379 3.12169 0.00569 0.01769 -3.12267 3.13369 -0.00667 0.00016 3.12976 3.14052 -0.01306 -0.01940 -3.11761 3.13097 0.03276 0.94709 -1.09566 3.08673 -2.20560 2.03484 -0.06595 -3.08688 -0.01679 0.01478 3.08487 -0.34487 -2.43841 1.71637 2.21157 -2.01832 0.07177 -1.94643 0.10686 2.19696 0.11884 2.17213 -2.02096 -0.90845 -0.05330 -3.06044 -2.16416 1.11189 2.03447 -0.97267 0.05608 -2.02892 2.17259 3.06331 0.97831 -1.10336 -0.07448 2.01239 -2.21476 -2.19954 -0.11268 1.94336 2.01665 -2.17968 -0.12364 -0.00484 -3.13843 3.11279 -0.02080 0.01063 3.13576 -3.10684 0.01830 3.12619 -0.00728 -0.02346 3.12625 1.98429 -1.14919 -3.12004 0.01593 0.01343 -3.13378 -0.00755 3.13791 3.13964 0.00191 -0.00436 -3.12943 3.13332 0.00826 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 -0.00000 -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 -0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00004 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 -0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00000 -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 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 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 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 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-0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00010 -0.00011 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00052 0.00003 0.00001 -0.00003 -0.00006 -0.00003 0.00001 0.00002 0.00005 -0.00020 -0.00019 -0.00014 -0.00026 -0.00025 -0.00020 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00008 0.00001 0.00007 0.00000 -0.00003 -0.00004 -0.00008 0.00006 0.00006 0.00002 0.00012 0.00011 0.00008 0.00000 0.00011 0.00004 0.00015 -0.00015 -0.00015 -0.00012 -0.00010 -0.00012 -0.00006 -0.00014 -0.00016 -0.00010 -0.00018 -0.00019 -0.00013 -0.00003 0.00002 -0.00019 0.00003 -0.00017 0.00005 -0.00015 -0.00022 -0.00030 -0.00030 -0.00002 -0.00009 -0.00009 0.00025 0.00038 0.00039 0.00031 0.00044 0.00045 0.00030 0.00042 0.00043 -0.00003 0.00011 -0.00001 0.00012 0.00008 0.00004 0.00006 0.00003 0.00002 -0.00004 -0.00011 -0.00018 -0.00016 -0.00003 -0.00000 -0.00003 0.00006 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00006 -0.00003 -0.00005 -0.00002 0.00000 -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 -0.00092 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00006 -0.00000 -0.00002 -0.00002 0.00000 -0.00035 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00010 -0.00011 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00052 0.00003 0.00001 -0.00003 -0.00006 -0.00003 0.00001 0.00002 0.00005 -0.00020 -0.00019 -0.00014 -0.00026 -0.00025 -0.00020 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00008 0.00001 0.00007 0.00000 -0.00003 -0.00004 -0.00008 0.00006 0.00006 0.00002 0.00012 0.00011 0.00008 0.00000 0.00011 0.00004 0.00015 -0.00015 -0.00015 -0.00012 -0.00010 -0.00012 -0.00006 -0.00014 -0.00016 -0.00010 -0.00018 -0.00019 -0.00013 -0.00003 0.00002 -0.00019 0.00003 -0.00017 0.00005 -0.00015 -0.00022 -0.00030 -0.00030 -0.00002 -0.00009 -0.00009 0.00025 0.00038 0.00039 0.00031 0.00044 0.00045 0.00030 0.00042 0.00043 -0.00003 0.00011 -0.00001 0.00012 0.00008 0.00004 0.00006 0.00003 0.00002 -0.00004 -0.00011 -0.00018 -0.00016 -0.00003 -0.00000 -0.00003 0.00006 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00006 -0.00003 -0.00005 -0.00002 2.58348 2.61721 2.86789 2.69490 2.06363 2.69678 2.06054 2.58261 2.06344 2.61804 2.86671 2.65397 2.08084 2.08336 2.96473 5.29248 2.08185 2.08478 3.00663 3.01098 2.08098 2.08300 2.96583 2.08481 2.08111 3.98374 2.63369 2.63189 2.06263 2.63592 2.06201 2.63653 2.63598 2.06213 2.63310 2.06423 2.06266 2.05423 2.36446 1.86445 2.08710 2.09710 2.09898 2.09821 2.09223 2.09245 2.08758 2.09898 2.09662 2.05355 2.36509 1.86450 2.18541 2.04969 2.04732 1.93448 1.92011 1.86792 1.85198 1.95757 1.93265 2.24313 1.94427 1.94276 1.80236 1.84403 1.98722 1.94618 1.83966 1.83730 2.60160 1.93514 1.91746 1.86724 1.85197 1.95673 1.93615 1.80288 1.94392 1.98492 1.94115 1.94960 1.84433 2.10039 2.08507 2.09748 2.08318 2.09417 2.10580 2.08739 2.08702 2.10874 2.08032 2.10484 2.09800 2.10185 2.08274 2.09860 2.09180 2.09238 2.09889 1.56209 0.00006 -3.13945 -3.13015 0.01352 0.01928 3.11748 -3.13065 -0.03245 -0.94616 1.09536 -3.08470 2.20596 -2.03571 0.06742 -0.01780 -3.13380 3.12171 0.00571 0.01768 -3.12267 3.13368 -0.00668 0.00018 3.12984 3.14053 -0.01299 -0.01940 -3.11764 3.13093 0.03268 0.94715 -1.09561 3.08675 -2.20548 2.03495 -0.06587 -3.08687 -0.01668 0.01482 3.08502 -0.34502 -2.43856 1.71625 2.21147 -2.01844 0.07172 -1.94657 0.10671 2.19687 0.11866 2.17194 -2.02109 -0.90848 -0.05328 -3.06063 -2.16413 1.11172 2.03452 -0.97282 0.05586 -2.02922 2.17230 3.06329 0.97821 -1.10346 -0.07422 2.01277 -2.21437 -2.19923 -0.11224 1.94381 2.01694 -2.17925 -0.12321 -0.00487 -3.13832 3.11278 -0.02068 0.01071 3.13580 -3.10677 0.01833 3.12621 -0.00733 -0.02357 3.12607 1.98413 -1.14922 -3.12005 0.01590 0.01349 -3.13375 -0.00756 3.13789 3.13965 0.00192 -0.00442 -3.12946 3.13327 0.00824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000004 0.001246 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.573510e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 13 13 13 16 17 17 17 20 20 23 24 24 24 25 25 26 27 27 28 28 29 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 31 14 15 16 20 18 19 20 21 22 26 25 29 30 26 31 27 28 32 29 33 34 1.3671 1.385 1.5176 1.4261 1.092 1.4271 1.0904 1.3667 1.0919 1.3854 1.517 1.4044 1.1011 1.1025 1.5689 2.8011 1.1017 1.1032 1.591 1.5933 1.1012 1.1023 1.5694 1.1032 1.1013 2.1081 1.3937 1.3927 1.0915 1.3949 1.0912 1.3952 1.3949 1.0912 1.3934 1.0923 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 10 14 14 15 6 6 13 1 1 1 18 18 19 16 16 16 17 17 21 25 25 29 24 24 26 23 23 25 26 26 28 27 27 29 24 24 28 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 31 14 15 16 15 16 16 13 20 20 18 19 20 19 20 20 17 21 22 21 22 22 29 30 30 26 31 31 25 27 27 28 32 32 29 33 33 28 34 34 25 117.6987 135.4738 106.8251 119.5819 120.1552 120.2628 120.2189 119.8761 119.8889 119.6096 120.2631 120.1273 117.66 135.5096 106.8277 125.2144 117.4384 117.3031 110.8384 110.0108 107.0243 106.1115 112.1613 110.7326 128.542 111.3984 111.3116 103.2671 105.6561 113.8617 111.5056 105.4046 105.269 149.0605 110.8772 109.861 106.9848 106.1093 112.1142 110.9316 103.297 111.3728 113.7335 111.2183 111.7048 105.6719 120.3437 119.4661 120.1759 119.357 119.9858 120.6556 119.5994 119.5771 120.8219 119.1941 120.5987 120.2064 120.427 119.3317 120.241 119.8508 119.8844 120.2581 89.4717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 5 5 5 11 13 5 5 5 11 11 11 12 12 12 10 10 10 14 14 15 15 6 6 6 13 13 13 1 1 1 18 18 18 19 19 19 29 29 30 30 25 25 30 30 24 24 31 31 24 26 23 23 25 25 26 26 32 32 27 27 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 12 12 12 13 13 13 13 13 13 13 13 13 31 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 29 29 29 29 26 26 26 26 31 31 27 27 27 27 28 28 28 28 29 29 29 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 13 20 31 31 31 14 15 16 14 15 16 14 15 16 25 6 20 6 20 6 20 17 21 22 17 21 22 16 21 22 16 21 22 16 21 22 26 31 26 31 28 34 28 34 23 27 23 27 12 12 28 32 28 32 29 33 29 33 24 34 24 0.0014 -179.8776 -179.3427 0.7783 1.1066 178.618 -179.3739 -1.8625 -54.1999 62.77 -176.7323 126.4068 -116.6233 3.8744 -1.019 -179.5527 178.8599 0.3262 1.0138 -178.9158 179.5473 -0.3822 0.009 179.3222 179.9386 -0.7481 -1.1117 -178.6261 179.3912 1.8767 54.2641 -62.777 176.8566 -126.3714 116.5875 -3.7789 -176.8651 -0.9619 0.8469 176.7501 -19.7594 -139.7107 98.3407 126.7137 -115.6414 4.1124 -111.522 6.1229 125.8767 6.8089 124.4538 -115.7924 -52.0504 -3.0539 -175.3502 -123.9971 63.7066 116.5666 -55.7298 3.2134 -116.2486 124.4805 175.5148 56.0528 -63.2181 -4.2671 115.3012 -126.8965 -126.0243 -6.456 111.3463 115.5453 -124.8864 -7.0841 -0.2775 -179.8188 178.3498 -1.1915 0.609 179.6658 -178.0086 1.0483 179.1175 -0.4172 -1.3443 179.121 113.6914 -65.8438 -178.7653 0.9127 0.7695 -179.5525 -0.4328 179.789 179.8879 0.1096 -0.2499 -179.3032 179.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 363 A 344 A 344 604 363 72 71 1506.8215600682 34 34 34 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 -0.0350278653 0.000000 1.367121 0.000000 2.414050 1.426076 0.000000 2.819657 2.473615 1.427068 0.000000 2.459736 2.820493 2.414856 1.366657 0.000000 1.384966 2.355281 2.714925 2.354780 1.385402 0.000000 3.398092 2.184445 1.090392 2.185477 3.398764 3.805300 0.000000 2.135760 1.092026 2.189950 3.463711 3.912396 3.355869 2.519580 0.000000 3.911467 3.463472 2.190767 1.091928 2.134968 3.355300 2.520740 4.367716 0.000000 3.681807 4.295216 3.905717 2.669638 1.516998 2.331836 4.831783 5.383896 2.999276 0.000000 4.408206 4.894613 4.340236 3.023309 2.168462 3.125886 5.158994 5.972028 3.082987 1.101135 0.000000 4.343611 4.858482 4.338376 3.052032 2.159009 3.054463 5.176473 5.935708 3.162196 1.102465 1.761163 0.000000 3.702191 4.726995 4.792335 3.840136 2.481172 2.385568 5.835432 5.739962 4.419640 1.568865 2.230949 2.213901 0.000000 4.454204 5.508029 5.580461 4.605241 3.281315 3.190727 6.612061 6.502468 5.114827 2.221756 2.924618 2.364252 1.101667 0.000000 4.357914 5.392729 5.467381 4.507024 3.205906 3.120866 6.489959 6.378757 5.020960 2.221829 2.387703 2.981370 1.103221 1.756912 0.000000 2.383926 3.626491 4.119137 3.624935 2.382586 1.404424 5.209444 4.516036 4.513976 2.477585 3.287633 3.202020 1.591041 2.272267 2.243979 0.000000 1.517620 2.670303 3.905382 4.295023 3.682437 2.331967 4.831455 3.000080 5.383613 4.576018 5.349557 5.258002 4.063093 4.670870 4.598634 2.480369 0.000000 2.169549 3.024115 4.340154 4.894974 4.409417 3.126593 5.158822 3.083479 5.972437 5.350250 5.989683 6.140100 4.834099 5.536494 5.189000 3.291007 1.101203 0.000000 2.157508 3.050027 4.335386 4.856075 4.342539 3.053153 5.173362 3.160659 5.933048 5.256811 6.138347 5.774694 4.757000 5.186110 5.417573 3.204494 1.102277 1.761042 0.000000 2.481508 3.840855 4.792025 4.726255 3.702140 2.385327 5.835154 4.420609 5.739082 4.062458 4.832245 4.757296 3.069022 3.540845 3.475832 1.593347 1.569448 2.230930 2.216812 0.000000 3.202852 4.503657 5.462405 5.387338 4.353754 3.117173 6.484834 5.018025 6.373198 4.594853 5.183145 5.415098 3.475054 4.019334 3.539110 2.244354 2.221175 2.386090 2.985024 1.103237 0.000000 3.285332 4.610464 5.584129 5.509927 4.455475 3.192092 6.616173 5.121146 6.503847 4.669419 5.533223 5.186017 3.537054 3.685524 4.013083 2.272452 2.225842 2.926750 2.373917 1.101272 1.756794 0.000000 6.330843 7.040230 6.833217 5.855432 4.989279 5.270645 7.648023 7.969614 6.044138 4.151390 4.895775 3.291900 4.114033 3.257393 4.921017 4.898721 6.744747 7.807404 6.818710 5.991409 6.791121 5.779972 0.000000 3.520264 3.641556 3.653149 3.576987 3.454294 3.385331 4.277794 4.257020 4.158477 4.174692 5.170248 3.889016 4.598362 4.659522 5.681641 4.057558 4.276726 5.278213 4.024392 4.662717 5.740800 4.741032 4.361036 0.000000 4.219759 4.537462 4.322316 3.764663 3.380905 3.609827 5.015056 5.337044 4.141173 3.587968 4.569137 2.996785 4.064145 3.898212 5.155899 4.011313 4.974030 6.034077 4.893191 4.949220 5.981591 4.981850 3.048713 1.393688 0.000000 4.630122 5.292964 5.304089 4.659029 3.894848 3.865780 6.134408 6.114027 5.122121 3.693180 4.720472 3.113023 3.668680 3.169988 4.724161 3.756852 5.030503 6.128053 4.940316 4.615461 5.601328 4.415194 2.108108 2.407103 1.394873 0.000000 4.443624 5.311951 5.684522 5.280229 4.406545 3.915427 6.582965 6.004619 5.954594 4.349939 5.428588 4.062113 3.873391 3.374468 4.868007 3.541359 4.420095 5.502259 4.156227 3.928696 4.920892 3.452925 3.048638 2.793045 2.426207 1.395188 0.000000 3.788870 4.568792 5.188966 5.143577 4.462289 3.713038 6.033360 5.067030 5.960433 4.846348 5.944115 4.757496 4.437506 4.238848 5.429577 3.602990 3.626995 4.669959 3.096589 3.574954 4.639211 3.113494 4.361025 2.411029 2.790390 2.406419 1.394903 0.000000 3.273343 3.666027 4.182798 4.355530 4.027237 3.448268 4.893298 4.092684 5.148806 4.773777 5.832801 4.689656 4.774898 4.812528 5.814884 3.869608 3.543396 4.541637 3.010906 3.994259 5.090651 3.870625 4.889122 1.392739 2.417285 2.781157 2.419897 1.393374 0.000000 3.684316 3.388390 3.160574 3.307011 3.610364 3.739810 3.546684 3.897779 3.771451 4.566511 5.441744 4.317991 5.248619 5.458004 6.290877 4.692922 4.675849 5.561874 4.460713 5.314390 6.352339 5.539606 5.199311 1.091496 2.151817 3.395015 3.884223 3.401906 2.158548 0.000000 4.829348 4.963380 4.429175 3.679235 3.505715 4.112297 4.990272 5.808055 3.759053 3.593084 4.404441 2.801147 4.412201 4.280521 5.443370 4.635783 5.782841 6.802350 5.808545 5.766751 6.746913 5.910155 3.123430 2.157110 1.091172 2.165281 3.416687 3.881534 3.404907 2.476039 0.000000 5.179382 6.186127 6.628599 6.163842 5.153573 4.588509 7.571740 6.875064 6.839306 4.870964 5.895447 4.611827 4.101168 3.402450 4.955102 3.901192 4.922052 5.950743 4.680041 4.144202 4.999467 3.465158 3.122045 3.884272 3.416342 2.165014 1.091233 2.160601 3.408711 4.975400 4.320267 0.000000 4.152972 5.024045 5.865818 5.958794 5.240379 4.279307 6.713535 5.370356 6.852964 5.644051 6.722980 5.673922 5.013792 4.822089 5.899823 3.997621 3.585743 4.509076 2.866272 3.523492 4.489280 2.827061 5.199541 3.403227 3.882724 3.394838 2.152162 1.092345 2.160516 4.307432 4.973865 2.479039 0.000000 3.268088 3.447870 4.181102 4.696304 4.560075 3.855381 4.767487 3.580922 5.547060 5.526661 6.540339 5.567517 5.535077 5.700211 6.517834 4.414583 3.425581 4.260914 2.691588 4.247261 5.286212 4.172770 5.980627 2.155455 3.404680 3.872644 3.409538 2.160004 1.091510 2.485294 4.303007 4.310540 2.493541 0.000000 C15H16BIN(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 0 331.8826699999999 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;29,24,28,25,27,26,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHCHHCHHBCHHCHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;;s24;s23s25;s26;s27;s24s28;s24;s25;s27;s28;s29;/rC:-3.2037,.1973,-.195;-3.8595,-.1439,.955;-3.4125,-1.2654,1.714;-2.3012,-2.0399,1.2647;-1.6545,-1.6882,.1133;-2.1191,-.5772,-.5716;-3.9364,-1.5463,2.6282;-4.7213,.438,1.2885;-1.9694,-2.9093,1.8361;-.4684,-2.2214,-.6679;-.6006,-3.2897,-.9001;.4471,-2.152,-.0577;-.3404,-1.3457,-1.9632;.6753,-.9325,-2.0703;-.5148,-1.9462,-2.8721;-1.4678,-.2399,-1.7694;-3.3507,1.2861,-1.2419;-4.373,1.3018,-1.651;-3.191,2.274,-.7797;-2.2752,1.0051,-2.3498;-2.7506,.7613,-3.3151;-1.6478,1.8895,-2.5421;3.1112,-.2185,-.029;-.5595,1,1.9858;.6045,.3275,1.618;1.3345,.776,.5173;.9087,1.8805,-.2211;-.2542,2.5484,.163;-.9869,2.1126,1.2652;-1.1467,.6346,2.8302;.9323,-.5452,2.1849;1.4787,2.2238,-1.0859;-.5878,3.4155,-.4114;-1.9026,2.6303,1.5565; 0.5638803 0.1957897 0.1895586 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= 362 362 362 362 362 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -957.945337687568 -957.945337688 1 0.7868 7.660796572111e+02 -5.171673814211e+03 1.940862287109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591422 LenY= 1572459212 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. 0.7868 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10217 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 2.12D+02 4.15D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 1.70D+01 4.79D-01. 102 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 5.17D-01 8.53D-02. 102 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 1.48D-02 1.48D-02. 102 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 1.69D-04 1.27D-03. 102 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 1.73D-06 1.15D-04. 102 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 1.59D-08 1.28D-05. 69 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 1.21D-10 8.75D-07. 12 vectors produced by pass 8 Test12= 3.90D-14 1.00D-09 XBig12= 9.10D-13 1.13D-07. 3 vectors produced by pass 9 Test12= 3.90D-14 1.00D-09 XBig12= 1.00D-14 1.12D-08. 2 vectors produced by pass 10 Test12= 3.90D-14 1.00D-09 XBig12= 1.72D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 800 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.174 -28.774 172.700 -37.030 -23.682 185.600 233.924 -34.215 209.648 -45.350 -32.058 229.373 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 C C C C C N H H H C H H C H H B C H H C H H I C C C C C C H H H H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 127 13 13 13 13 13 13 1 1 1 1 1 0.05873 -0.05135 0.09447 -0.05047 0.05778 -0.01593 -0.00771 0.00182 0.00176 -0.01305 0.00440 0.00539 -0.00869 0.00360 0.00427 0.02323 -0.01332 0.00444 0.00544 -0.00878 0.00421 0.00349 0.00000 0.00062 0.00000 0.00104 0.00045 0.00107 -0.00022 -0.00008 0.00009 -0.00000 -0.00001 0.00012 66.02427 -57.72442 106.19918 -56.73341 64.95778 -5.14567 -34.44243 8.15597 7.86111 -14.67232 19.65741 24.09132 -9.77043 16.08391 19.07325 33.31714 -14.97098 19.82523 24.30641 -9.86845 18.82856 15.60286 0.00011 0.69694 0.00074 1.17018 0.50349 1.20824 -0.24691 -0.37836 0.39231 -0.00642 -0.06559 0.53790 23.55910 -20.59751 37.89451 -20.24389 23.17855 -1.83610 -12.28991 2.91025 2.80504 -5.23545 7.01425 8.59638 -3.48633 5.73914 6.80581 11.88838 -5.34202 7.07414 8.67313 -3.52131 6.71850 5.56749 0.00004 0.24869 0.00026 0.41755 0.17966 0.43113 -0.08810 -0.13501 0.13998 -0.00229 -0.02340 0.19194 22.02333 -19.25479 35.42423 -18.92423 21.66758 -1.71641 -11.48876 2.72054 2.62218 -4.89416 6.55701 8.03600 -3.25907 5.36502 6.36215 11.11340 -4.99378 6.61299 8.10775 -3.29176 6.28053 5.20455 0.00004 0.23247 0.00025 0.39033 0.16795 0.40303 -0.08236 -0.12621 0.13086 -0.00214 -0.02188 0.17942 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 0.019617 -0.012844 0.034557 -0.006969 0.026838 0.010453 -0.006602 -0.003341 0.001293 0.000555 -0.000549 0.005486 0.001239 0.003198 -0.000789 0.009792 0.000422 0.000121 -0.003507 -0.003551 -0.002029 -0.002174 0.001459 -0.001008 0.002130 0.002188 0.001402 -0.000412 -0.000782 0.000363 0.001793 0.000905 -0.000613 -0.001890 0.012680 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0.001891 0.003377 0.000488 0.001609 0.001416 0.001250 0.178292 -0.066142 0.262713 -0.073204 0.176822 0.082123 -0.018698 -0.002363 -0.006223 0.001185 -0.002357 -0.000585 -0.003075 -0.003172 -0.002927 0.042398 0.002232 0.003005 -0.000101 -0.000760 0.001331 -0.000938 0.000207 0.002968 0.001647 0.001858 0.000804 0.000738 0.000470 0.001946 0.002155 -0.000319 -0.000001 0.000675 0.170983 -0.072327 0.256067 -0.057745 0.169019 0.078315 -0.004525 -0.006136 -0.000551 0.001552 0.002366 -0.000321 0.001763 0.000028 0.002345 0.043037 0.000205 -0.003844 -0.002734 -0.002180 -0.002948 -0.003657 -0.000018 0.003818 0.000503 0.001185 0.000676 0.001384 0.001451 0.002123 0.000451 -0.000253 0.000000 0.002148 -0.6701 0.0298 0.7416 -0.4249 0.8039 -0.4162 0.6086 0.594 0.526 -0.1865 -0.1805 0.3671 -25.029 -24.227 49.256 -8.931 -8.645 17.576 -8.349 -8.081 16.43 1 C 13 0.6051 0.5993 0.5241 0.7825 -0.5692 -0.2524 -0.147 -0.5629 0.8134 -0.1407 0.0603 0.0804 -18.879 8.093 10.786 -6.737 2.888 3.849 -6.297 2.7 3.598 2 C 13 -0.6293 0.7668 -0.1265 -0.4766 -0.2521 0.8422 0.6139 0.5903 0.5241 -0.2872 -0.2671 0.5543 -38.538 -35.849 74.387 -13.751 -12.792 26.543 -12.855 -11.958 24.813 3 C 13 0.6208 0.5801 0.5273 -0.3519 0.8073 -0.4738 -0.7005 0.1086 0.7053 -0.1357 0.058 0.0778 -18.216 7.78 10.437 -6.5 2.776 3.724 -6.076 2.595 3.481 4 C 13 -0.2224 -0.5136 0.8287 0.7553 -0.6283 -0.1866 0.6165 0.5844 0.5277 -0.1839 -0.1783 0.3621 -24.673 -23.923 48.595 -8.804 -8.536 17.34 -8.23 -7.98 16.21 5 C 13 -0.4845 -0.2487 0.8387 -0.626 0.7682 -0.1338 0.6111 0.5899 0.5279 -0.0862 -0.0809 0.1671 -3.323 -3.121 6.444 -1.186 -1.114 2.299 -1.108 -1.041 2.149 6 N 14 -0.63 0.7665 -0.125 0.6123 0.5893 0.5272 -0.4777 -0.2556 0.8405 -0.0394 3.0E-4 0.0391 -21.023 0.167 20.856 -7.502 0.059 7.442 -7.013 0.056 6.957 7 H 1 0.5992 0.6064 0.5227 0.7918 -0.5452 -0.2754 -0.118 -0.5789 0.8068 -0.0064 -0.0019 0.0082 -3.389 -1.0 4.389 -1.209 -0.357 1.566 -1.13 -0.334 1.464 8 H 1 0.6268 0.5733 0.5277 -0.3288 0.8086 -0.4879 0.7064 -0.1323 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AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;29,24,28,25,27,26,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHCHHCHHBCHHCHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;;s24;s23s25;s26;s27;s24s28;s24;s25;s27;s28;s29;/rC:2.6565,.0831,.712;3.7591,.5258,.0357;4.0498,0,-1.2576;3.2074,-.9978,-1.8333;2.1084,-1.4318,-1.1467;1.8633,-.8706,.096;4.9319,.3443,-1.7982;4.4136,1.2758,.4848;3.4392,-1.4136,-2.816;.9952,-2.4296,-1.4051;1.407,-3.4199,-1.6543;.4028,-2.1155,-2.2802;.1033,-2.467,-.115;-.9576,-2.2918,-.3547;.1395,-3.4578,.3688;.7488,-1.3433,.8079;2.015,.3883,2.0531;2.7416,.269,2.8719;1.6915,1.4416,2.0824;.7888,-.5793,2.2056;.9361,-1.2816,3.0436;-.1372,-.0299,2.4371;-2.5719,-.7863,-2.7501;.8816,1.7198,-1.8498;-.0131,.8465,-2.4654;-1.2002,.512,-1.8138;-1.4955,1.0336,-.5539;-.5942,1.9123,.047;.5911,2.2582,-.5986;1.8233,1.9616,-2.3459;.2217,.4258,-3.4445;-2.4219,.7637,-.0442;-.8248,2.3248,1.0319;1.2998,2.9372,-.1209; Gaussian 16 12-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C15H16BIN)] 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 0 331.8826699999999 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;29,24,28,25,27,26,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHCHHCHHBCHHCHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;;s24;s23s25;s26;s27;s24s28;s24;s25;s27;s28;s29;/rC:2.6565,.0831,.712;3.7591,.5258,.0357;4.0498,0,-1.2576;3.2074,-.9978,-1.8333;2.1084,-1.4318,-1.1467;1.8633,-.8706,.096;4.9319,.3443,-1.7982;4.4136,1.2758,.4848;3.4392,-1.4136,-2.816;.9952,-2.4296,-1.4051;1.407,-3.4199,-1.6543;.4028,-2.1155,-2.2802;.1033,-2.467,-.115;-.9576,-2.2918,-.3547;.1395,-3.4578,.3688;.7488,-1.3433,.8079;2.015,.3883,2.0531;2.7416,.269,2.8719;1.6915,1.4416,2.0824;.7888,-.5793,2.2056;.9361,-1.2816,3.0436;-.1372,-.0299,2.4371;-2.5719,-.7863,-2.7501;.8816,1.7198,-1.8498;-.0131,.8465,-2.4654;-1.2002,.512,-1.8138;-1.4955,1.0336,-.5539;-.5942,1.9123,.047;.5911,2.2582,-.5986;1.8233,1.9616,-2.3459;.2217,.4258,-3.4445;-2.4219,.7637,-.0442;-.8248,2.3248,1.0319;1.2998,2.9372,-.1209; chk=63_a_PhI_2.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 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "63_a_PhI_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 911 A 801 A 801 1248 911 72 71 1506.8215600682 34 34 34 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 -0.0350278653 0.000000 1.367121 0.000000 2.414050 1.426076 0.000000 2.819657 2.473615 1.427068 0.000000 2.459736 2.820493 2.414856 1.366657 0.000000 1.384966 2.355281 2.714925 2.354780 1.385402 0.000000 3.398092 2.184445 1.090392 2.185477 3.398764 3.805300 0.000000 2.135760 1.092026 2.189950 3.463711 3.912396 3.355869 2.519580 0.000000 3.911467 3.463472 2.190767 1.091928 2.134968 3.355300 2.520740 4.367716 0.000000 3.681807 4.295216 3.905717 2.669638 1.516998 2.331836 4.831783 5.383896 2.999276 0.000000 4.408206 4.894613 4.340236 3.023309 2.168462 3.125886 5.158994 5.972028 3.082987 1.101135 0.000000 4.343611 4.858482 4.338376 3.052032 2.159009 3.054463 5.176473 5.935708 3.162196 1.102465 1.761163 0.000000 3.702191 4.726995 4.792335 3.840136 2.481172 2.385568 5.835432 5.739962 4.419640 1.568865 2.230949 2.213901 0.000000 4.454204 5.508029 5.580461 4.605241 3.281315 3.190727 6.612061 6.502468 5.114827 2.221756 2.924618 2.364252 1.101667 0.000000 4.357914 5.392729 5.467381 4.507024 3.205906 3.120866 6.489959 6.378757 5.020960 2.221829 2.387703 2.981370 1.103221 1.756912 0.000000 2.383926 3.626491 4.119137 3.624935 2.382586 1.404424 5.209444 4.516036 4.513976 2.477585 3.287633 3.202020 1.591041 2.272267 2.243979 0.000000 1.517620 2.670303 3.905382 4.295023 3.682437 2.331967 4.831455 3.000080 5.383613 4.576018 5.349557 5.258002 4.063093 4.670870 4.598634 2.480369 0.000000 2.169549 3.024115 4.340154 4.894974 4.409417 3.126593 5.158822 3.083479 5.972437 5.350250 5.989683 6.140100 4.834099 5.536494 5.189000 3.291007 1.101203 0.000000 2.157508 3.050027 4.335386 4.856075 4.342539 3.053153 5.173362 3.160659 5.933048 5.256811 6.138347 5.774694 4.757000 5.186110 5.417573 3.204494 1.102277 1.761042 0.000000 2.481508 3.840855 4.792025 4.726255 3.702140 2.385327 5.835154 4.420609 5.739082 4.062458 4.832245 4.757296 3.069022 3.540845 3.475832 1.593347 1.569448 2.230930 2.216812 0.000000 3.202852 4.503657 5.462405 5.387338 4.353754 3.117173 6.484834 5.018025 6.373198 4.594853 5.183145 5.415098 3.475054 4.019334 3.539110 2.244354 2.221175 2.386090 2.985024 1.103237 0.000000 3.285332 4.610464 5.584129 5.509927 4.455475 3.192092 6.616173 5.121146 6.503847 4.669419 5.533223 5.186017 3.537054 3.685524 4.013083 2.272452 2.225842 2.926750 2.373917 1.101272 1.756794 0.000000 6.330843 7.040230 6.833217 5.855432 4.989279 5.270645 7.648023 7.969614 6.044138 4.151390 4.895775 3.291900 4.114033 3.257393 4.921017 4.898721 6.744747 7.807404 6.818710 5.991409 6.791121 5.779972 0.000000 3.520264 3.641556 3.653149 3.576987 3.454294 3.385331 4.277794 4.257020 4.158477 4.174692 5.170248 3.889016 4.598362 4.659522 5.681641 4.057558 4.276726 5.278213 4.024392 4.662717 5.740800 4.741032 4.361036 0.000000 4.219759 4.537462 4.322316 3.764663 3.380905 3.609827 5.015056 5.337044 4.141173 3.587968 4.569137 2.996785 4.064145 3.898212 5.155899 4.011313 4.974030 6.034077 4.893191 4.949220 5.981591 4.981850 3.048713 1.393688 0.000000 4.630122 5.292964 5.304089 4.659029 3.894848 3.865780 6.134408 6.114027 5.122121 3.693180 4.720472 3.113023 3.668680 3.169988 4.724161 3.756852 5.030503 6.128053 4.940316 4.615461 5.601328 4.415194 2.108108 2.407103 1.394873 0.000000 4.443624 5.311951 5.684522 5.280229 4.406545 3.915427 6.582965 6.004619 5.954594 4.349939 5.428588 4.062113 3.873391 3.374468 4.868007 3.541359 4.420095 5.502259 4.156227 3.928696 4.920892 3.452925 3.048638 2.793045 2.426207 1.395188 0.000000 3.788870 4.568792 5.188966 5.143577 4.462289 3.713038 6.033360 5.067030 5.960433 4.846348 5.944115 4.757496 4.437506 4.238848 5.429577 3.602990 3.626995 4.669959 3.096589 3.574954 4.639211 3.113494 4.361025 2.411029 2.790390 2.406419 1.394903 0.000000 3.273343 3.666027 4.182798 4.355530 4.027237 3.448268 4.893298 4.092684 5.148806 4.773777 5.832801 4.689656 4.774898 4.812528 5.814884 3.869608 3.543396 4.541637 3.010906 3.994259 5.090651 3.870625 4.889122 1.392739 2.417285 2.781157 2.419897 1.393374 0.000000 3.684316 3.388390 3.160574 3.307011 3.610364 3.739810 3.546684 3.897779 3.771451 4.566511 5.441744 4.317991 5.248619 5.458004 6.290877 4.692922 4.675849 5.561874 4.460713 5.314390 6.352339 5.539606 5.199311 1.091496 2.151817 3.395015 3.884223 3.401906 2.158548 0.000000 4.829348 4.963380 4.429175 3.679235 3.505715 4.112297 4.990272 5.808055 3.759053 3.593084 4.404441 2.801147 4.412201 4.280521 5.443370 4.635783 5.782841 6.802350 5.808545 5.766751 6.746913 5.910155 3.123430 2.157110 1.091172 2.165281 3.416687 3.881534 3.404907 2.476039 0.000000 5.179382 6.186127 6.628599 6.163842 5.153573 4.588509 7.571740 6.875064 6.839306 4.870964 5.895447 4.611827 4.101168 3.402450 4.955102 3.901192 4.922052 5.950743 4.680041 4.144202 4.999467 3.465158 3.122045 3.884272 3.416342 2.165014 1.091233 2.160601 3.408711 4.975400 4.320267 0.000000 4.152972 5.024045 5.865818 5.958794 5.240379 4.279307 6.713535 5.370356 6.852964 5.644051 6.722980 5.673922 5.013792 4.822089 5.899823 3.997621 3.585743 4.509076 2.866272 3.523492 4.489280 2.827061 5.199541 3.403227 3.882724 3.394838 2.152162 1.092345 2.160516 4.307432 4.973865 2.479039 0.000000 3.268088 3.447870 4.181102 4.696304 4.560075 3.855381 4.767487 3.580922 5.547060 5.526661 6.540339 5.567517 5.535077 5.700211 6.517834 4.414583 3.425581 4.260914 2.691588 4.247261 5.286212 4.172770 5.980627 2.155455 3.404680 3.872644 3.409538 2.160004 1.091510 2.485294 4.303007 4.310540 2.493541 0.000000 C15H16BIN(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 0 331.8826699999999 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;29,24,28,25,27,26,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:34nC3C3C3C3C3NHHHCHHCHHBCHHCHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;;s24;s23s25;s26;s27;s24s28;s24;s25;s27;s28;s29;/rC:-3.2037,.1973,-.195;-3.8595,-.1439,.955;-3.4125,-1.2654,1.714;-2.3012,-2.0399,1.2647;-1.6545,-1.6882,.1133;-2.1191,-.5772,-.5716;-3.9364,-1.5463,2.6282;-4.7213,.438,1.2885;-1.9694,-2.9093,1.8361;-.4684,-2.2214,-.6679;-.6006,-3.2897,-.9001;.4471,-2.152,-.0577;-.3404,-1.3457,-1.9632;.6753,-.9325,-2.0703;-.5148,-1.9462,-2.8721;-1.4678,-.2399,-1.7694;-3.3507,1.2861,-1.2419;-4.373,1.3018,-1.651;-3.191,2.274,-.7797;-2.2752,1.0051,-2.3498;-2.7506,.7613,-3.3151;-1.6478,1.8895,-2.5421;3.1112,-.2185,-.029;-.5595,1,1.9858;.6045,.3275,1.618;1.3345,.776,.5173;.9087,1.8805,-.2211;-.2542,2.5484,.163;-.9869,2.1126,1.2652;-1.1467,.6346,2.8302;.9323,-.5452,2.1849;1.4787,2.2238,-1.0859;-.5878,3.4155,-.4114;-1.9026,2.6303,1.5565; 0.5638803 0.1957897 0.1895586 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= 901 896 898 901 901 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -958.313278639318 -958.478489001239 -0.165210361921 -958.649212616002 -0.170723614763 -958.649506811165 -0.000294195163 -958.649589359595 -0.000082548430 -958.649604230728 -0.000014871132 -958.649605116790 -0.000000886062 -958.649605364803 -0.000000248013 -958.649605474343 -0.000000109540 -958.649605533085 -0.000000058742 -958.649605558336 -0.000000025251 -958.649605561865 -0.000000003529 -958.649605562443 -0.000000000578 -958.649605562478 -0.000000000035 -958.649605562515 -0.000000000037 -958.649605563 15 0.7851 7.705825225901e+02 -5.177629302211e+03 1.941610641856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571184658 LenY= 1570353826 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. 0.7851 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 C C C C C N H H H C H H C H H B C H H C H H I C C C C C C H H H H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 127 13 13 13 13 13 13 1 1 1 1 1 0.01890 -0.02873 0.03438 -0.02837 0.01848 -0.01529 -0.00766 0.00173 0.00167 -0.00905 0.00461 0.00570 -0.00602 0.00382 0.00452 0.00621 -0.00925 0.00464 0.00573 -0.00603 0.00447 0.00370 -0.00000 0.00017 0.00007 0.00075 0.00022 0.00073 -0.00011 -0.00007 0.00009 -0.00001 -0.00001 0.00012 21.24899 -32.29765 38.64661 -31.89718 20.77540 -4.94155 -34.25692 7.74826 7.47334 -10.17495 20.59765 25.47780 -6.76502 17.07008 20.18274 8.90105 -10.39417 20.73420 25.59396 -6.78225 20.00097 16.54691 -0.00000 0.19628 0.08355 0.84253 0.24213 0.81907 -0.12311 -0.32084 0.38483 -0.03363 -0.06620 0.53771 7.58217 -11.52460 13.79007 -11.38171 7.41318 -1.76327 -12.22372 2.76477 2.66667 -3.63068 7.34975 9.09111 -2.41393 6.09103 7.20170 3.17612 -3.70890 7.39848 9.13256 -2.42008 7.13684 5.90435 -0.00000 0.07004 0.02981 0.30063 0.08640 0.29226 -0.04393 -0.11448 0.13732 -0.01200 -0.02362 0.19187 7.08790 -10.77334 12.89112 -10.63975 6.92993 -1.64832 -11.42688 2.58454 2.49284 -3.39400 6.87064 8.49848 -2.25657 5.69397 6.73224 2.96907 -3.46712 6.91619 8.53723 -2.26232 6.67161 5.51945 -0.00000 0.06547 0.02787 0.28104 0.08077 0.27321 -0.04107 -0.10702 0.12837 -0.01122 -0.02208 0.17936 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 0.019782 -0.012707 0.036683 -0.006882 0.027714 0.011263 -0.006440 -0.003168 0.001106 0.000656 -0.000778 0.005586 0.001205 0.003197 -0.000921 0.010008 0.000487 0.000179 -0.003461 -0.003527 -0.001924 -0.002172 0.001446 -0.001122 0.002133 0.002140 0.001336 -0.000332 -0.000736 0.000378 0.001812 0.000887 -0.000588 -0.001844 0.013197 -0.005326 0.008526 -0.006734 0.004720 0.005380 -0.020255 -0.000223 -0.002826 0.001423 0.002869 -0.002410 -0.004374 -0.002311 -0.000729 -0.000101 0.000991 -0.000205 0.006175 -0.000855 -0.001420 0.001979 -0.000697 -0.001288 -0.001396 -0.000808 0.000357 0.002099 0.001437 -0.000861 -0.001756 0.000095 0.001868 0.002452 -0.032979 0.018033 -0.045209 0.013616 -0.032433 -0.016643 0.026695 0.003391 0.001720 -0.002078 -0.002091 -0.003176 0.003169 -0.000886 0.001650 -0.009907 -0.001479 0.000027 -0.002714 0.004382 0.003345 0.000193 -0.000750 0.002410 -0.000737 -0.001332 -0.001693 -0.001768 -0.000701 0.000484 -0.000056 -0.000982 -0.001281 -0.000607 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 0.203546 -0.070949 0.320835 -0.070916 0.199334 0.096998 0.025208 -0.001248 -0.002765 -0.000181 -0.004525 -0.003840 0.002050 -0.000891 -0.001890 0.065747 -0.000136 -0.003860 -0.001865 0.003289 -0.000995 0.000545 0.000331 0.003227 0.001499 0.002512 0.002961 0.002909 0.001858 0.003348 0.000512 0.001585 0.001410 0.001296 0.183091 -0.065534 0.275275 -0.072496 0.181507 0.089529 -0.017038 -0.002623 -0.006226 0.001313 -0.002393 -0.000538 -0.002968 -0.003143 -0.002931 0.043425 0.002530 0.003030 -0.000244 -0.000723 0.001232 -0.001079 0.000201 0.002831 0.001541 0.001745 0.000864 0.000689 0.000379 0.001896 0.002125 -0.000326 -0.000009 0.000680 0.175537 -0.071770 0.267785 -0.057255 0.173757 0.085511 -0.003056 -0.006105 -0.000887 0.001876 0.002400 -0.000473 0.001775 -0.000088 0.002243 0.044125 0.000294 -0.003835 -0.002679 -0.002025 -0.002879 -0.003595 -0.000025 0.003744 0.000445 0.001119 0.000765 0.001246 0.001330 0.002078 0.000451 -0.000259 -0.000012 0.002105 -0.6867 0.0617 0.7243 -0.3979 0.8019 -0.4456 0.6083 0.5943 0.5261 -0.1916 -0.1854 0.377 -25.713 -24.873 50.587 -9.175 -8.875 18.051 -8.577 -8.297 16.874 1 C 13 0.6052 0.5993 0.524 0.7843 -0.562 -0.2629 -0.1369 -0.5701 0.8101 -0.1397 0.0601 0.0796 -18.749 8.065 10.684 -6.69 2.878 3.812 -6.254 2.69 3.564 2 C 13 -0.6288 0.767 -0.1273 -0.4768 -0.251 0.8424 0.6142 0.5904 0.5236 -0.2989 -0.2808 0.5797 -40.115 -37.68 77.795 -14.314 -13.445 27.759 -13.381 -12.569 25.95 3 C 13 0.6209 0.58 0.5274 -0.3425 0.8058 -0.483 0.7051 -0.1192 -0.699 -0.1347 0.0577 0.077 -18.076 7.746 10.33 -6.45 2.764 3.686 -6.03 2.584 3.446 4 C 13 -0.1901 -0.54 0.8199 0.764 -0.6058 -0.2219 0.6165 0.5843 0.5277 -0.1889 -0.183 0.372 -25.355 -24.563 49.918 -9.047 -8.765 17.812 -8.457 -8.193 16.651 5 C 13 -0.4852 -0.2484 0.8384 -0.6258 0.7683 -0.1345 0.6108 0.5899 0.5282 -0.0938 -0.0886 0.1824 -3.617 -3.417 7.034 -1.291 -1.219 2.51 -1.207 -1.14 2.346 6 N 14 -0.6301 0.7664 -0.1249 0.6142 0.5903 0.5236 -0.4751 -0.2532 0.8427 -0.0405 0.0033 0.0372 -21.598 1.741 19.858 -7.707 0.621 7.086 -7.204 0.581 6.624 7 H 1 0.5998 0.6063 0.5221 0.7904 -0.5507 -0.2685 -0.1247 -0.5737 0.8095 -0.0067 -0.0014 0.0081 -3.582 -0.751 4.333 -1.278 -0.268 1.546 -1.195 -0.251 1.445 8 H 1 0.6268 0.5742 0.5266 -0.3369 0.8092 -0.4813 0.7025 -0.1242 -0.7007 -0.0067 -0.0011 0.0078 -3.552 -0.612 4.164 -1.267 -0.218 1.486 -1.185 -0.204 1.389 9 H 1 -0.3082 -0.3609 0.8802 0.9171 -0.3586 0.174 0.2529 0.8609 0.4415 -0.0033 0.001 0.0023 -0.444 0.131 0.313 -0.158 0.047 0.112 -0.148 0.044 0.104 10 C 13 0.7909 0.3302 0.5152 -0.2831 -0.5489 0.7865 -0.5425 0.7679 0.3407 -0.0042 -0.0029 0.0071 -2.254 -1.55 3.804 -0.804 -0.553 1.357 -0.752 -0.517 1.269 11 H 1 0.3379 0.8025 0.4918 -0.1575 -0.4669 0.8702 0.9279 -0.3715 -0.0314 -0.0043 -0.0028 0.0071 -2.303 -1.507 3.81 -0.822 -0.538 1.36 -0.768 -0.503 1.271 12 H 1 -0.379 0.8765 -0.2968 0.7246 0.4806 0.4939 -0.5756 0.0279 0.8173 -0.0059 5.0E-4 0.0053 -0.787 0.073 0.714 -0.281 0.026 0.255 -0.262 0.024 0.238 13 C 13 0.4217 0.6288 0.6532 -0.2284 0.7709 -0.5946 0.8775 -0.1016 -0.4687 -0.003 -0.002 0.005 -1.601 -1.056 2.656 -0.571 -0.377 0.948 -0.534 -0.352 0.886 14 H 1 0.8588 0.3479 0.376 -0.0862 0.8216 -0.5635 -0.505 0.4515 0.7356 -0.003 -0.0021 0.005 -1.585 -1.104 2.689 -0.565 -0.394 0.959 -0.529 -0.368 0.897 15 H 1 -0.6296 0.7666 -0.1261 -0.4411 -0.2191 0.8703 0.6396 0.6036 0.4761 -0.0614 -0.043 0.1044 -10.505 -7.366 17.871 -3.748 -2.628 6.377 -3.504 -2.457 5.961 16 B 11 -0.5626 -0.0755 0.8233 -0.0793 0.9962 0.0371 0.8229 0.0444 0.5664 -0.0032 0.001 0.0022 -0.434 0.136 0.298 -0.155 0.049 0.106 -0.145 0.045 0.099 17 C 13 0.4035 0.8038 0.4371 0.7128 0.0234 -0.7009 -0.5736 0.5944 -0.5636 -0.0042 -0.0029 0.0072 -2.256 -1.562 3.818 -0.805 -0.557 1.362 -0.753 -0.521 1.273 18 H 1 0.7627 0.2834 0.5814 -0.6264 0.0999 0.773 -0.161 0.9538 -0.2537 -0.0043 -0.0029 0.0072 -2.316 -1.527 3.843 -0.826 -0.545 1.371 -0.772 -0.509 1.282 19 H 1 0.8191 -0.5709 -0.0555 0.5308 0.7177 0.4508 -0.2175 -0.3987 0.8909 -0.0058 3.0E-4 0.0055 -0.774 0.041 0.733 -0.276 0.015 0.262 -0.258 0.014 0.245 20 C 13 0.4539 0.8408 0.295 0.8644 -0.3352 -0.3747 0.2162 -0.425 0.879 -0.003 -0.0021 0.005 -1.583 -1.106 2.689 -0.565 -0.395 0.959 -0.528 -0.369 0.897 21 H 1 0.6004 0.4235 0.6783 0.785 -0.4738 -0.3991 0.1523 0.7721 -0.6169 -0.003 -0.002 0.005 -1.604 -1.042 2.646 -0.572 -0.372 0.944 -0.535 -0.347 0.883 22 H 1 -0.1593 0.6229 0.7659 -0.0589 0.7684 -0.6372 0.9855 0.1467 0.0857 -8.0E-4 -7.0E-4 0.0015 -0.087 -0.075 0.163 -0.031 -0.027 0.058 -0.029 -0.025 0.054 23 I 127 -0.5866 0.7885 -0.1851 -0.6648 -0.3382 0.6661 0.4626 0.5137 0.7226 -0.0046 -0.0023 0.0069 -0.613 -0.311 0.924 -0.219 -0.111 0.33 -0.204 -0.104 0.308 24 C 13 -0.3929 0.9047 0.1647 -0.2807 -0.2885 0.9154 0.8757 0.3134 0.3673 -0.002 -0.0014 0.0033 -0.264 -0.181 0.445 -0.094 -0.065 0.159 -0.088 -0.06 0.148 25 C 13 -0.3249 0.8547 -0.4049 -0.4842 0.2174 0.8475 0.8124 0.4715 0.3432 -0.0023 -0.002 0.0043 -0.308 -0.274 0.582 -0.11 -0.098 0.208 -0.103 -0.091 0.194 26 C 13 -0.6288 0.7711 -0.1003 -0.2148 -0.0482 0.9755 0.7473 0.6349 0.1959 -0.0022 -0.0019 0.0041 -0.289 -0.258 0.547 -0.103 -0.092 0.195 -0.097 -0.086 0.183 27 C 13 0.6918 -0.577 0.4342 -0.4831 0.0771 0.8722 0.5367 0.8131 0.2254 -0.0023 -0.002 0.0044 -0.312 -0.274 0.586 -0.111 -0.098 0.209 -0.104 -0.091 0.195 28 C 13 0.744 -0.556 0.3706 -0.4971 -0.09 0.863 0.4465 0.8263 0.3434 -0.0019 -0.0011 0.003 -0.26 -0.142 0.402 -0.093 -0.051 0.143 -0.087 -0.047 0.134 29 C 13 -0.5946 0.7942 -0.1251 -0.4934 -0.2377 0.8367 0.6348 0.5592 0.5332 -0.0037 -0.0012 0.0049 -1.972 -0.653 2.625 -0.704 -0.233 0.937 -0.658 -0.218 0.876 30 H 1 0.0135 0.9665 -0.2563 -0.5599 0.2197 0.7989 0.8285 0.1327 0.5441 -0.0019 -0.0014 0.0033 -0.997 -0.759 1.755 -0.356 -0.271 0.626 -0.333 -0.253 0.586 31 H 1 -0.6121 0.7902 0.0307 0.1219 0.056 0.991 0.7814 0.6103 -0.1306 -0.0011 -0.001 0.0022 -0.61 -0.553 1.163 -0.218 -0.197 0.415 -0.203 -0.185 0.388 32 H 1 0.0562 -0.0212 0.9982 0.9084 -0.4138 -0.06 0.4143 0.9101 -0.004 -0.0013 -0.0012 0.0025 -0.683 -0.656 1.34 -0.244 -0.234 0.478 -0.228 -0.219 0.447 33 H 1 PT9720.200S 2024-09-12T16:58:56.000 -14.45022 -10.34338 -10.31840 -10.31771 -10.30678 -10.30505 -10.30369 -10.30036 -10.29967 -10.29467 -10.29046 -10.28261 -10.28165 -10.27795 -10.26813 -10.26424 -6.96223 -6.82872 -4.98217 -4.97030 -4.97018 -2.01673 -2.01284 -2.01280 -2.00256 -2.00256 -1.07090 -0.97348 -0.91475 -0.89741 -0.87116 -0.85933 -0.84454 -0.81624 -0.78535 -0.76353 -0.71971 -0.71223 -0.69208 -0.69014 -0.68868 -0.62762 -0.61402 -0.56799 -0.56414 -0.55355 -0.54814 -0.53500 -0.53404 -0.52944 -0.51926 -0.49791 -0.49287 -0.48237 -0.47514 -0.46905 -0.44888 -0.44212 -0.44087 -0.43674 -0.42899 -0.42367 -0.41597 -0.41275 -0.38433 -0.38083 -0.37710 -0.34604 -0.34332 -0.33570 -0.31340 -0.18980 0.03387 0.04021 0.04198 0.05698 0.08564 0.09952 0.11351 0.12032 0.12607 0.14303 0.14944 0.15368 0.15406 0.16515 0.17192 0.17878 0.18495 0.18716 0.19032 0.19697 0.20124 0.20580 0.21566 0.21903 0.22018 0.22490 0.23015 0.23404 0.23861 0.24347 0.24562 0.25290 0.25746 0.26483 0.26816 0.27674 0.27946 0.28376 0.29085 0.29591 0.30161 0.30651 0.31096 0.31399 0.32195 0.32636 0.32996 0.33699 0.33883 0.35294 0.35568 0.35837 0.36550 0.36730 0.37058 0.37930 0.38440 0.39411 0.40036 0.40380 0.40720 0.41287 0.41614 0.42340 0.42468 0.43795 0.44197 0.44887 0.45732 0.45997 0.46353 0.46487 0.47317 0.47560 0.47976 0.48874 0.49013 0.49670 0.49780 0.50510 0.50785 0.51069 0.51585 0.51979 0.52050 0.52447 0.53357 0.53418 0.53623 0.54473 0.54798 0.55262 0.55703 0.55989 0.56704 0.56765 0.57944 0.58189 0.58896 0.59489 0.59713 0.60181 0.60475 0.60819 0.61914 0.62177 0.62515 0.63204 0.64564 0.64987 0.66892 0.67314 0.67760 0.68433 0.69431 0.70025 0.70974 0.71906 0.72165 0.73162 0.73505 0.74545 0.74804 0.75346 0.76079 0.76406 0.77304 0.77857 0.78495 0.79196 0.80078 0.80607 0.82406 0.82847 0.83533 0.83844 0.85088 0.85426 0.85572 0.86540 0.87037 0.87246 0.87944 0.88463 0.88699 0.89923 0.91125 0.91795 0.92776 0.93648 0.94411 0.95242 0.95326 0.96183 0.97042 0.97295 0.98209 0.98912 0.99213 0.99679 1.00600 1.01371 1.02554 1.02978 1.03413 1.04439 1.05388 1.05829 1.06471 1.07667 1.07804 1.09335 1.09967 1.10361 1.11346 1.11914 1.12191 1.12770 1.14133 1.14486 1.14981 1.15391 1.15996 1.16535 1.16890 1.17295 1.17808 1.18847 1.19041 1.19253 1.20287 1.20530 1.21401 1.22002 1.22072 1.22436 1.23046 1.23664 1.24097 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 BPR 2024-09-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-958.6496056 S2=0.785062 S2-1=0. S2A=0.750794 RMSD=8.350e-09 Dipole=0.1756698,0.2458766,0.4271549 Quadrupole=-3.3743772,0.6202813,2.7540959,3.069076,-2.3491165,3.453478 PG=C01 [X(C15H16B1I1N1)] 0 2.6565264731 0.0830962468 0.7120491555 0 3.7590962566 0.5257687697 0.0357360751 0 4.0497522453 0.0000298409 -1.2576354977 0 3.2073948533 -0.9977545155 -1.8332943392 0 2.1083511194 -1.4318140239 -1.1466738806 0 1.8633493135 -0.8706039585 0.0960478161 0 4.9318978141 0.3443225055 -1.7982250953 0 4.4135954759 1.2757891341 0.4847587258 0 3.4391980224 -1.413557372 -2.8159854545 0 0.9952484073 -2.4295539847 -1.4051293789 0 1.4070034739 -3.4199351511 -1.6543292193 0 0.4027998725 -2.1155155768 -2.2802376617 0 0.1032870943 -2.4670240448 -0.1150373324 0 -0.9576265429 -2.2917659606 -0.354655912 0 0.1394841791 -3.4578219407 0.3688086685 0 0.7488090459 -1.3432701222 0.80794137 0 2.0150372231 0.388318513 2.0531313185 0 2.7416330828 0.2689526827 2.8719462699 0 1.6915208464 1.441643657 2.0824339716 0 0.7888064983 -0.5792940684 2.2056169012 0 0.9361308304 -1.2815692433 3.0436127379 0 -0.1371624367 -0.0299487109 2.4371375487 0 -2.5719484265 -0.7863500048 -2.7501307151 0 0.8816099653 1.7198337209 -1.8497900112 0 -0.013144628 0.8464784072 -2.465445618 0 -1.2001989126 0.5119764167 -1.8137695007 0 -1.4955454504 1.0335871219 -0.5539119513 0 -0.5942008494 1.9123255206 0.0470474973 0 0.5911277296 2.2582100742 -0.5985934329 0 1.8232965237 1.9616067828 -2.3459099728 0 0.221694613 0.4257751207 -3.4444834235 0 -2.4219347304 0.7637377845 -0.0442319653 0 -0.8248208851 2.3247681589 1.0318944492 0 1.2997585827 2.9371877001 -0.1208628231