Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 74 75 353 (5D, 7F) def2SVP 96 96 C1[X(C15H15BIN2)] C1[X(C15H15BIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 345.88936999999993 0 2 AuxInfo=1/0/N:2,1,3,6,4,13,14,5,12,11,21,17,18;23,24,28,25,27,26/E:(2,3)(4,5)(6,7)(12,13);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHIHC3C3C3C2C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s18;s11;s11;s17;;s23;s24;s25;s26;s23s27;s23;s24;s25;s27;s28;s2;/rC:2.281,-1.6876,.357;3.0311,-.8472,-.4656;2.4032,-.1705,-1.5116;1.032,-.3113,-1.6974;.2368,-1.105,-.8503;.9065,-1.8071,.1626;2.7697,-2.2367,1.164;2.9875,.4686,-2.1771;.5687,.2272,-2.5301;.3327,-2.4487,.8351;-1.3542,-1.1714,-1.1048;-1.9719,.2768,-1.4301;-2.3734,2.4848,-1.4579;-3.3914,1.8767,-2.1224;-2.1844,3.5296,-1.2358;-4.2732,2.286,-2.604;-1.5203,1.482,-1.0569;-3.1093,.5272,-2.0986;-3.6877,-.2167,-2.471;-1.6842,-1.947,-1.9864;-2.5618,-1.7998,.7589;-.6685,1.6053,-.5103;1.3141,2.6945,.7071;.9168,1.5445,1.3959;-.2964,1.5228,2.1007;-1.0372,2.6846,2.0826;-.6956,3.8487,1.428;.5152,3.8415,.7173;2.2612,2.6868,.164;1.5473,.6538,1.3701;-.6335,.6164,2.6095;-1.3252,4.742,1.4591;.8369,4.7389,.1823;4.0801,-.7226,-.2956; /usr/local/CompChem/Gaussian/g16/g16 Output=47_PhI_p.log chk=47_PhI_p.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 12 1 1 1 1 11 12 12 12 1 1 14 14 1 1 127 1 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 126.9004000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 1 5 1 0 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 22 22 22 23 23 23 24 24 25 25 26 27 27 28 2 6 7 3 34 4 8 5 9 6 11 10 12 20 21 17 18 14 15 17 16 18 22 19 23 24 25 24 28 29 25 30 26 31 27 28 32 33 1.3948 1.3933 1.0915 1.3951 1.07 1.3909 1.0921 1.4071 1.0945 1.4026 1.6126 1.0924 1.6077 1.2197 2.3078 1.34 1.3429 1.3592 1.0848 1.3764 1.085 1.3789 1.0195 1.0132 2.5689 2.48 2.6387 1.3981 1.3979 1.0918 1.4033 1.0915 1.378 1.0927 1.3786 1.404 1.0933 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 20 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 17 17 17 23 22 22 24 24 28 22 23 23 25 22 22 24 24 26 25 26 26 28 23 23 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 22 22 22 22 23 23 23 23 23 24 24 24 24 25 25 25 25 25 26 27 27 27 28 28 28 6 7 7 3 34 34 4 8 8 5 9 9 6 11 11 5 10 10 12 20 21 20 21 21 17 18 18 15 17 17 16 18 18 13 22 22 14 19 19 23 24 25 25 28 29 28 29 29 30 25 30 30 26 31 26 31 31 27 28 32 32 27 33 33 119.9903 119.8894 120.1108 119.5003 120.2499 120.2499 119.6524 120.0027 120.3445 122.2647 117.9794 119.7535 116.565 119.0661 124.3633 121.9315 118.8614 119.1909 111.9558 114.0256 113.5785 108.8223 101.9855 105.6034 128.6325 126.448 104.8573 131.4159 106.3021 122.2818 131.0678 106.0329 122.8987 111.4221 122.661 125.8676 111.3678 121.9747 126.5465 161.8278 160.5886 130.1304 55.6335 84.8523 115.5155 120.5944 119.0604 120.3444 111.7832 120.3869 119.6966 119.9084 83.3857 116.3055 116.431 120.8912 122.6587 125.8021 116.7276 122.2586 121.0126 120.0516 120.1225 119.8217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 34 34 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 20 20 21 21 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 17 17 25 25 17 17 17 23 23 28 28 29 29 22 22 24 24 29 29 23 23 30 30 22 24 31 25 25 26 26 32 32 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 26 26 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 25 25 25 25 24 24 24 24 28 28 28 28 28 28 25 25 25 25 26 26 26 27 27 28 28 28 28 3 34 3 34 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 20 21 12 20 21 17 18 17 18 17 18 13 22 13 22 14 19 14 19 16 18 16 18 12 22 12 22 12 19 12 19 23 24 25 23 24 25 28 29 28 29 30 26 31 26 31 25 30 25 30 27 33 27 33 27 33 26 31 26 31 27 27 27 28 32 23 33 23 33 -2.4205 177.5795 178.6986 -1.3014 0.2228 -178.304 179.1012 0.5745 1.8566 -178.3602 -178.1434 1.6398 0.9265 -179.6401 -178.856 0.5774 -3.0112 177.809 177.5652 -1.6147 2.4265 -179.0515 -178.4419 0.0801 -42.8387 81.2559 -157.6886 138.05 -97.8554 23.2001 -26.7634 156.5469 -153.7191 29.5913 95.0044 -81.6852 -175.9875 1.5971 1.258 178.8427 175.9739 -0.4296 -1.3512 -177.7547 0.2994 -179.9815 -179.8608 -0.1416 -0.7077 -178.1984 179.1503 1.6596 0.9484 177.1505 -179.3039 -3.1017 173.1199 -68.7246 -85.2923 -9.6549 108.5005 91.9328 21.4781 -99.7912 -93.3753 145.3554 93.9351 -68.3724 54.9043 89.9043 -146.8191 0.4456 179.4093 -179.8615 -0.8978 63.9488 -116.7944 0.28 179.5368 -179.4089 -0.1521 -0.852 177.6037 -179.8134 -1.3577 -60.7257 0.5981 -177.8278 0.0949 -179.5031 -0.5404 -179.7994 179.0629 -0.1961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 373 A 353 A 622 373 1567.8672749490 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 28 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00268 0.00308 0.00504 0.00718 0.01132 0.01404 0.01536 0.01870 0.02079 0.02087 0.02104 0.02137 0.02143 0.02161 0.02166 0.02171 0.02188 0.02206 0.02233 0.02253 0.02347 0.02369 0.02482 0.02695 0.02975 0.03122 0.03710 0.03901 0.04910 0.05243 0.05686 0.06088 0.07461 0.07786 0.08556 0.08872 0.11443 0.12189 0.15594 0.15714 0.15943 0.15980 0.15995 0.15999 0.16002 0.16007 0.16036 0.16128 0.16192 0.17299 0.18297 0.18876 0.21455 0.22030 0.22121 0.22281 0.23182 0.23217 0.23286 0.23398 0.24372 0.25852 0.28106 0.34375 0.34438 0.34462 0.34522 0.34556 0.34582 0.34629 0.34633 0.34664 0.35403 0.35433 0.37021 0.39499 0.41897 0.41977 0.42065 0.42767 0.43529 0.43927 0.44657 0.45360 0.45440 0.45754 0.46044 0.46413 0.47436 0.48770 0.49611 0.50091 0.54492 0.55292 0.79151 -4.63994547e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.63603 2.63680 2.06528 2.63516 2.06455 2.63623 2.06567 2.65941 2.07020 2.65188 3.04698 2.06543 3.03781 2.30633 4.37101 2.53104 2.53856 2.56872 2.04994 2.60083 2.05029 2.60532 1.92771 1.91466 4.68995 4.51643 4.99758 2.64315 2.64283 2.06348 2.65242 2.06451 2.60266 2.06473 2.60518 2.65145 2.06561 2.06616 2.10093 2.09363 2.08862 2.07838 2.10262 2.10216 2.09385 2.09619 2.09312 2.13243 2.06321 2.08752 2.03400 2.07725 2.17125 2.12663 2.07911 2.07742 1.96366 1.98856 1.99138 1.89348 1.77782 1.83243 2.24544 2.20710 1.82981 2.29312 1.85523 2.13482 2.28766 1.85045 2.14507 1.94518 2.13853 2.19862 1.94378 2.12750 2.20967 2.71634 2.80971 2.25662 0.98553 1.54602 1.95360 2.10634 2.08347 2.09337 1.88467 2.09796 2.09769 2.08725 1.51472 2.02684 2.03391 2.10906 2.13966 2.19627 2.03665 2.13370 2.11283 2.09520 2.09633 2.09162 -0.01186 3.13708 3.13261 -0.00163 0.00389 -3.13088 -3.14057 0.00784 0.00523 -3.12841 3.13948 0.00584 0.00968 -3.12451 -3.13985 0.00914 -0.01715 -3.12077 3.11694 0.01332 0.01035 -3.13806 3.11168 -0.03673 -0.80390 1.36070 -2.81818 2.37888 -1.73971 0.36460 -0.43373 2.75873 -2.65008 0.54238 1.70590 -1.38483 -3.07685 0.02277 0.02243 3.12204 3.07617 0.00191 -0.02433 -3.09859 0.00462 -3.14145 -3.14002 -0.00290 -0.01238 -3.11024 3.12651 0.02865 0.01730 3.08767 -3.12831 -0.05794 -3.00316 -1.24207 -1.35562 0.09016 1.85124 1.73769 0.36241 -1.76491 -1.59632 2.55954 1.91424 -1.08797 1.09348 1.53755 -2.56419 0.00724 3.12322 -3.13379 -0.01781 1.13992 -2.01038 -0.00027 3.13262 3.14075 -0.00954 -0.01010 3.09656 -3.12624 -0.01958 -1.01905 0.00676 -3.09924 -0.00009 -3.13850 -0.00327 -3.13618 3.13518 0.00227 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 0.00000 -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 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00000 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-0.00001 -0.00026 -0.00082 -0.00082 0.00005 0.00031 -0.00032 0.00000 -0.00001 0.00001 -0.00021 0.00001 -0.00003 0.00002 0.00025 0.00018 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00005 0.00000 0.00003 -0.00000 0.00002 0.00002 0.00003 0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00013 -0.00002 -0.00012 0.00003 0.00000 0.00013 0.00011 0.00006 0.00023 0.00015 -0.00005 0.00012 0.00004 0.00035 0.00032 0.00017 0.00015 0.00029 0.00026 -0.00003 0.00008 -0.00000 0.00011 0.00004 0.00011 0.00002 0.00009 -0.00010 -0.00005 -0.00003 0.00002 -0.00001 -0.00013 0.00005 -0.00007 -0.00003 -0.00010 0.00002 -0.00005 0.00157 -0.00112 -0.00042 0.00170 -0.00100 -0.00029 -0.00180 -0.00188 0.00014 0.00006 0.00106 0.00023 0.00041 -0.00016 0.00002 0.00004 0.00009 -0.00005 -0.00000 0.00024 0.00024 -0.00004 -0.00003 0.00005 0.00006 -0.00002 0.00008 -0.00006 0.00003 0.00029 -0.00001 -0.00010 0.00001 -0.00000 0.00002 0.00001 0.00003 0.00002 2.63604 2.63679 2.06528 2.63515 2.06455 2.63624 2.06567 2.65940 2.07021 2.65189 3.04696 2.06543 3.03781 2.30631 4.37116 2.53105 2.53856 2.56872 2.04994 2.60083 2.05029 2.60532 1.92774 1.91466 4.68894 4.51576 4.99801 2.64317 2.64283 2.06348 2.65241 2.06451 2.60267 2.06473 2.60518 2.65145 2.06561 2.06616 2.10093 2.09361 2.08864 2.07838 2.10261 2.10217 2.09385 2.09619 2.09312 2.13243 2.06321 2.08752 2.03400 2.07727 2.17123 2.12663 2.07910 2.07744 1.96364 1.98866 1.99137 1.89357 1.77776 1.83232 2.24539 2.20714 1.82982 2.29312 1.85524 2.13483 2.28767 1.85045 2.14506 1.94517 2.13855 2.19861 1.94378 2.12750 2.20966 2.71608 2.80889 2.25579 0.98558 1.54632 1.95328 2.10635 2.08346 2.09338 1.88446 2.09797 2.09766 2.08727 1.51497 2.02702 2.03389 2.10909 2.13965 2.19628 2.03665 2.13369 2.11284 2.09519 2.09633 2.09163 -0.01188 3.13703 3.13259 -0.00168 0.00389 -3.13086 -3.14058 0.00786 0.00525 -3.12838 3.13953 0.00590 0.00969 -3.12451 -3.13985 0.00913 -0.01719 -3.12090 3.11692 0.01321 0.01037 -3.13806 3.11182 -0.03662 -0.80384 1.36093 -2.81803 2.37882 -1.73958 0.36464 -0.43338 2.75905 -2.64991 0.54253 1.70619 -1.38456 -3.07687 0.02285 0.02242 3.12215 3.07621 0.00203 -0.02431 -3.09850 0.00451 -3.14150 -3.14005 -0.00287 -0.01240 -3.11037 3.12656 0.02859 0.01727 3.08757 -3.12829 -0.05799 -3.00159 -1.24320 -1.35604 0.09186 1.85024 1.73740 0.36062 -1.76679 -1.59618 2.55960 1.91530 -1.08774 1.09389 1.53739 -2.56417 0.00728 3.12332 -3.13384 -0.01781 1.14016 -2.01013 -0.00031 3.13258 3.14081 -0.00948 -0.01012 3.09664 -3.12631 -0.01955 -1.01876 0.00675 -3.09935 -0.00008 -3.13850 -0.00325 -3.13617 3.13521 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001432 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.318947e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 22 22 22 23 23 23 24 24 25 25 26 27 27 28 2 6 7 3 34 4 8 5 9 6 11 10 12 20 21 17 18 14 15 17 16 18 22 19 23 24 25 24 28 29 25 30 26 31 27 28 32 33 1.3949 1.3953 1.0929 1.3945 1.0925 1.395 1.0931 1.4073 1.0955 1.4033 1.6124 1.093 1.6075 1.2205 2.313 1.3394 1.3433 1.3593 1.0848 1.3763 1.085 1.3787 1.0201 1.0132 2.4818 2.39 2.6446 1.3987 1.3985 1.0919 1.4036 1.0925 1.3773 1.0926 1.3786 1.4031 1.0931 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 20 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 17 17 17 23 22 22 24 24 28 22 23 23 25 22 22 24 24 26 25 26 26 28 23 23 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 22 22 22 22 23 23 23 23 23 24 24 24 24 25 25 25 25 25 26 27 27 27 28 28 28 6 7 7 3 34 34 4 8 8 5 9 9 6 11 11 5 10 10 12 20 21 20 21 21 17 18 18 15 17 17 16 18 18 13 22 22 14 19 19 23 24 25 25 28 29 28 29 29 30 25 30 30 26 31 26 31 31 27 28 32 32 27 33 33 120.3744 119.9561 119.6693 119.0825 120.4711 120.445 119.9689 120.1027 119.9269 122.1791 118.2134 119.6061 116.5397 119.0178 124.4033 121.8472 119.124 119.0277 112.5093 113.9362 114.0978 108.4886 101.8614 104.9903 128.6541 126.4574 104.8404 131.3863 106.297 122.3165 131.0735 106.0227 122.9033 111.4506 122.5286 125.9718 111.3706 121.8966 126.6049 155.6348 160.9843 129.2946 56.4665 88.5803 111.9328 120.6846 119.3741 119.9412 107.9838 120.2044 120.1886 119.5909 86.787 116.1292 116.5342 120.8405 122.5935 125.8368 116.6913 122.252 121.0565 120.0463 120.1107 119.8411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 34 34 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 20 20 21 21 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 17 17 25 25 17 17 17 23 23 28 28 29 29 22 22 24 24 29 29 23 23 30 30 22 24 31 25 25 26 26 32 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 26 26 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 25 25 25 25 24 24 24 24 28 28 28 28 28 28 25 25 25 25 26 26 26 27 27 28 28 28 3 34 3 34 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 20 21 12 20 21 17 18 17 18 17 18 13 22 13 22 14 19 14 19 16 18 16 18 12 22 12 22 12 19 12 19 23 24 25 23 24 25 28 29 28 29 30 26 31 26 31 25 30 25 30 27 33 27 33 27 33 26 31 26 31 27 27 27 28 32 23 33 23 -0.6794 179.7416 179.4853 -0.0937 0.2227 -179.3864 -179.9416 0.4493 0.2997 -179.2444 179.8789 0.3347 0.5548 -179.021 -179.9002 0.5239 -0.9829 -178.8067 178.5872 0.7634 0.5928 -179.7978 178.2863 -2.1043 -46.06 77.9625 -161.4698 136.2997 -99.6778 20.8899 -24.8507 158.0638 -151.8384 31.0761 97.7408 -79.3447 -176.2904 1.3046 1.2849 178.8799 176.2517 0.1096 -1.3941 -177.5362 0.2644 -179.992 -179.9097 -0.1661 -0.7094 -178.2038 179.1361 1.6417 0.9911 176.9107 -179.2391 -3.3196 -172.0683 -71.1657 -77.6714 5.1655 106.0682 99.5625 20.7648 -101.1218 -91.4623 146.6511 109.678 -62.3361 62.6516 88.0951 -146.9172 0.4148 178.9476 -179.5529 -1.0202 65.3126 -115.1861 -0.0156 179.4857 179.952 -0.5467 -0.5789 177.4199 -179.1204 -1.1216 -58.3873 0.3871 -177.5735 -0.0051 -179.8229 -0.1874 -179.69 179.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0315808558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.88936999999993 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4.0917 -2.6583 -15.3622 -82.1051 -65.3561 -22.4406 -27.7322 -24.8731 21.1463 -63.4640 -22.1004 4.0892 17.5481 -3351.9865 -2787.0050 -1542.5502 8.0632 150.7053 11.0156 -209.9838 121.7706 -104.1839 -959.3005 -818.1839 -721.6192 -39.7385 -6.5317 56.9624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,13,14,5,12,11,21,17,18;23,24,28,25,27,26/E:(2,3)(4,5)(6,7)(12,13);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHIHC3C3C3C2C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s18;s11;s11;s17;;s23;s24;s25;s26;s23s27;s23;s24;s25;s27;s28;s2;/rC:2.2558,-1.7444,.4223;3.0557,-1.0453,-.4818;2.4515,-.3812,-1.5487;1.0647,-.4171,-1.6965;.2318,-1.0993,-.7902;.8692,-1.7658,.2675;2.715,-2.2769,1.2589;3.0633,.1614,-2.274;.6217,.1009,-2.5542;.2613,-2.3116,.9935;-1.3594,-1.1156,-1.0504;-1.937,.3375,-1.4232;-2.2621,2.5546,-1.5448;-3.3161,1.954,-2.1581;-2.0321,3.6011,-1.3755;-4.1945,2.3723,-2.6382;-1.4356,1.541,-1.1165;-3.0804,.5979,-2.0784;-3.6936,-.1418,-2.4;-1.7122,-1.905,-1.9117;-2.6154,-1.6627,.8133;-.5667,1.6564,-.5946;1.1856,2.9193,.6277;1.0036,1.6593,1.2071;-.1255,1.4035,2.0006;-1.0057,2.4486,2.1735;-.8771,3.7101,1.6325;.2545,3.9418,.8358;2.0652,3.1013,.0068;1.7272,.8613,1.0252;-.2995,.4113,2.4239;-1.6122,4.499,1.811;.4103,4.9257,.3852;4.1411,-1.024,-.3597; 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5.523669 5.065295 4.818923 4.273185 3.926252 4.934106 3.870064 5.772939 3.439821 5.080130 5.903499 6.011811 4.620002 2.912477 2.722661 2.365195 1.377271 0.000000 6.405503 6.523045 6.159371 5.646779 5.498049 5.907451 6.991918 6.586390 5.727151 6.161549 5.542326 4.672746 3.653521 4.837456 3.223951 5.570769 3.545893 5.320735 6.247380 6.692350 5.706116 3.045227 2.426838 2.814848 2.453717 1.378602 0.000000 6.042281 5.869775 5.403858 5.105818 5.296873 5.768700 6.701195 5.643813 5.136109 6.255406 5.633807 4.785048 3.731603 5.065953 3.199135 5.858805 3.525848 5.549369 6.537057 6.752924 6.296623 2.818385 1.398527 2.430777 2.818543 2.367893 1.403089 0.000000 4.867207 4.291167 3.833652 4.035010 4.652014 5.018689 5.560161 3.852461 4.200545 5.790289 5.534237 5.069619 4.629494 5.912803 4.352981 6.834578 3.993961 6.090346 7.033764 6.558395 6.727165 3.062063 1.091944 2.155690 3.414282 3.814590 3.416207 2.161624 0.000000 2.726284 2.769647 2.948477 3.079090 3.061965 2.865670 3.298334 3.627661 3.822563 3.495336 4.212247 4.437913 5.038549 6.063156 5.234724 7.125319 3.879653 5.728408 6.490212 5.301619 5.027332 2.918547 2.164866 1.092491 2.162877 3.362566 3.907230 3.419683 2.483729 0.000000 3.896552 4.671389 4.896695 4.418706 3.590875 3.279609 4.203745 5.782863 5.072054 3.126452 3.940169 4.181664 4.918922 5.698586 5.254724 6.681382 3.885950 5.295106 5.924085 5.114483 3.501272 3.276094 3.423724 2.176294 1.092607 2.170686 3.441162 3.910627 4.320912 2.503294 0.000000 7.474664 7.601706 7.184586 6.605830 6.442647 6.912924 8.058781 7.573855 6.587001 7.110798 6.306800 5.280504 3.932437 5.013389 3.337091 5.566529 4.165472 5.700972 6.603115 7.408123 6.322130 3.867840 3.423978 3.907840 3.439313 2.168795 1.093076 2.178503 4.328083 5.000241 4.336867 0.000000 6.920798 6.588076 6.005843 5.771270 6.141164 6.708288 7.612691 6.067032 5.653640 7.264380 6.456828 5.461879 4.060671 5.402393 3.289394 6.071701 4.137491 6.081479 7.090765 7.512653 7.262649 3.550037 2.164610 3.420038 3.911884 3.367361 2.165831 1.093365 2.492056 4.320077 5.003973 2.511073 0.000000 2.164491 1.092511 2.163801 3.408770 3.933672 3.413085 2.494672 2.496311 4.297373 4.306091 5.544453 6.318878 7.430561 8.228764 7.780271 9.284913 6.184782 7.598396 8.143968 6.119339 6.887305 5.422526 5.025904 4.415797 5.446848 6.705660 7.180703 6.418315 4.632695 3.361449 5.433955 8.265413 7.062077 0.000000 C15H15BIN2(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 0 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,13,14,5,12,11,21,17,18;23,24,28,25,27,26/E:(2,3)(4,5)(6,7)(12,13);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHIHC3C3C3C2C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s18;s11;s11;s17;;s23;s24;s25;s26;s23s27;s23;s24;s25;s27;s28;s2;/rC:.9698,3.5464,-.2759;2.0246,3.5735,.6365;2.0448,2.6453,1.677;1.0222,1.7032,1.7904;-.0446,1.6411,.8745;-.0427,2.5939,-.1558;.9354,4.2726,-1.0919;2.8569,2.6594,2.4086;1.0581,.9981,2.628;-.8541,2.5848,-.888;-1.2013,.5396,1.0947;-.6087,-.9168,1.4292;.6983,-2.7394,1.5065;-.481,-3.058,2.1028;1.5924,-3.3266,1.3262;-.8248,-3.983,2.5537;.5905,-1.4242,1.1157;-1.2539,-1.9176,2.051;-2.2111,-1.8215,2.369;-2.0096,.8366,1.9596;-2.4717,.1144,-.7909;1.2988,-.8882,.6141;3.4446,-.5424,-.584;2.4418,.2535,-1.1472;1.4578,-.3241,-1.9647;1.553,-1.6816,-2.1767;2.5188,-2.5145,-1.6531;3.4877,-1.918,-.8321;4.1991,-.0801,.0559;2.4057,1.3244,-.9342;.6458,.2803,-2.376;2.5402,-3.587,-1.8629;4.2808,-2.5299,-.3937;2.8204,4.316,.5415; 0.3038463 0.2429283 0.1934434 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= 372 372 372 372 372 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= 372 372 372 372 372 MxSgAt= 34 MxSgA2= 34. 1 0.7616 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 C H H H H B C C C H H N N H H I H C C C C C C H H H H H H 13 13 13 13 13 13 1 1 1 1 11 13 13 13 1 1 14 14 1 1 127 1 13 13 13 13 13 13 1 1 1 1 1 1 0.00008 0.00008 -0.00004 0.00004 0.00006 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00021 -0.00002 -0.00001 -0.00000 -0.00011 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.01272 0.05692 0.00669 0.53354 0.00776 0.05795 0.00120 0.00244 0.01055 0.01035 0.00235 -0.00000 0.09505 0.09496 -0.04286 0.05055 0.06788 0.02630 -0.00641 -0.00244 -0.02140 -0.00169 -0.02887 -0.02863 -0.23103 -0.02046 -0.02346 -0.00346 -0.03462 -0.00302 -0.00514 0.00515 -0.00002 -0.03001 -14.30462 63.98842 7.52256 599.80599 8.72066 65.14587 5.36504 10.88800 47.14127 46.24984 10.48455 -0.00881 0.03392 0.03388 -0.01529 0.01804 0.02422 0.00938 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1 1 1 0.000548096 0.002146577 -0.002132049 -0.013108632 -0.001703460 -0.002739683 0.002379338 -0.001475392 0.003150172 -0.002288731 0.000613568 -0.000614704 -0.000284468 0.000462654 -0.000107502 -0.001330830 -0.000699012 0.001317532 0.000045569 -0.000623266 0.000707559 0.000073806 0.000469478 -0.000556991 -0.000755165 0.000237347 -0.000298975 -0.000653741 -0.000035155 0.000061142 0.001718681 -0.000203554 -0.000650962 -0.000151645 -0.000259637 0.000316061 0.000031064 -0.000073616 0.000050336 -0.000161866 0.000142243 -0.000122204 -0.000035578 -0.000018869 -0.000039549 0.000009083 0.000010770 -0.000006845 -0.000216644 0.000144685 0.000065074 -0.000117452 0.000279771 -0.000094762 0.000158765 -0.000029571 0.000115188 -0.000779866 -0.000071250 -0.000177760 -0.000647269 -0.000035300 0.000398998 0.000124976 -0.000518406 -0.000406045 -0.000460215 0.000102253 0.000668024 0.000076996 0.000103190 0.000239239 -0.000029586 0.000244622 0.000114076 0.000025176 -0.000016894 0.000031577 0.000025246 0.000067466 -0.000033002 0.000162595 0.000111374 0.000016670 -0.000419273 0.000209170 -0.000564370 -0.000424733 -0.000639105 -0.000368243 -0.000004505 -0.000085563 -0.000175737 -0.000015227 0.000000240 -0.000035980 -0.000065957 0.000067042 -0.000039995 0.016571994 0.001075597 0.001913708 0.016571994 0.002235027 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7616 0.7616 0.7615 0.7616 0.7615 0.7616 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 open 1 1 1 -1011.99334613917 -1011.99334680831 -0.000000669133 -1011.99334684527 -0.000000036958 -1011.99334684690 -0.000000001638 -1011.99334684781 -0.000000000909 -1011.99334684789 -0.000000000074 -1011.99334684793 -0.000000000039 -1011.99334685 7 0.7616 8.197206634090e+02 -5.421328075386e+03 2.021121804188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572576510 LenY= 1572436940 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. 0.7616 (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 C H H H H B C C C H H N N H H I H C C C C C C H H H H H H 13 13 13 13 13 13 1 1 1 1 11 13 13 13 1 1 14 14 1 1 127 1 13 13 13 13 13 13 1 1 1 1 1 1 0.00009 0.00009 0.00001 0.00006 0.00004 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.01263 0.05710 0.00658 0.53870 0.00793 0.05823 0.00118 0.00237 0.01059 0.01039 0.00233 -0.00000 0.09889 0.10227 0.01520 0.06974 0.03968 0.01263 -0.01322 -0.00008 -0.01310 0.02237 -0.04372 -0.02188 -0.04218 0.00324 -0.04085 0.00312 0.00069 -0.00304 0.00564 0.01942 0.00004 -0.05451 -14.20313 64.18996 7.39468 605.60309 8.91169 65.46326 5.26734 10.57283 47.34153 46.42083 10.39806 -0.00943 0.03529 0.03649 0.00542 0.02489 0.01416 0.00451 -0.00472 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0.297 -0.145 -0.132 0.278 9 H 1 -0.2126 -0.4208 0.8819 0.8633 0.3418 0.3712 -0.4577 0.8403 0.2906 -0.0011 -0.001 0.0022 -0.607 -0.55 1.157 -0.217 -0.196 0.413 -0.203 -0.183 0.386 10 H 1 0.4113 -0.5883 0.6962 0.7411 0.6605 0.1205 -0.5307 0.4664 0.7077 -0.0012 -0.0011 0.0024 -0.21 -0.195 0.405 -0.075 -0.07 0.145 -0.07 -0.065 0.135 11 B 11 0.762 -0.4113 0.5001 0.4544 0.8899 0.0394 -0.4613 0.1972 0.8651 -0.0017 -0.0016 0.0033 -0.224 -0.214 0.438 -0.08 -0.077 0.156 -0.075 -0.072 0.146 12 C 13 -0.174 0.9602 0.2184 0.9722 0.1322 0.1934 -0.1569 -0.2459 0.9565 -0.0022 -0.0019 0.0041 -0.298 -0.254 0.552 -0.106 -0.091 0.197 -0.099 -0.085 0.184 13 C 13 0.7068 0.5493 0.4457 -0.6017 0.7982 -0.0295 -0.372 -0.2474 0.8947 -0.0012 -0.0011 0.0023 -0.156 -0.152 0.308 -0.056 -0.054 0.11 -0.052 -0.051 0.103 14 C 13 -0.1848 0.903 0.3878 0.9824 0.1805 0.0479 0.0267 -0.3898 0.9205 -0.0022 -0.0019 0.0042 -1.198 -1.034 2.232 -0.428 -0.369 0.796 -0.4 -0.345 0.744 15 H 1 -0.2272 0.9252 0.3039 0.8985 0.0788 0.4319 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2.07212 2.08322 2.08830 2.09241 2.09481 2.10816 2.12367 2.13498 2.14325 2.16402 2.17132 2.19997 2.20659 2.22869 2.24300 2.26347 2.27001 2.28722 2.30949 2.32082 2.32679 2.34440 2.37407 2.38568 2.39359 2.39587 2.40478 2.40672 2.41730 2.42113 2.43719 2.44440 2.44671 2.45373 2.47584 2.52542 2.54344 2.56059 2.60304 2.62708 2.66538 2.67985 2.71097 2.72535 2.72827 2.73138 2.74492 2.75589 2.78663 2.79337 2.81431 2.81494 2.82477 2.83415 2.84419 2.89648 2.92124 2.92414 2.94240 2.95693 2.96909 2.98379 2.98771 2.99547 3.11089 3.12746 3.14837 3.17779 3.20386 3.21571 3.27563 3.31904 3.41606 3.62209 3.67395 3.70368 3.70997 18.92723 18.97560 19.15852 56.75581 2-A. 1.65537069e+00 -2.21495647e+00 1.49124370e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2075 -5.6299 3.7904 7.9853 -132.0709 -117.6283 -129.6888 3.4934 -2.9641 -14.8424 -5.6082 8.8343 -3.2261 3.4934 -2.9641 -14.8424 -85.5019 -67.0727 -16.3452 -22.6031 -25.0918 21.2388 -62.4543 -23.3164 2.1370 18.0173 -3202.9059 -2888.4632 -1590.6458 8.9911 140.1914 8.1098 -192.0847 110.1487 -104.6897 -949.8932 -792.3443 -726.1994 -37.8477 -5.6941 55.4196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1011.9933468 0.761553 0. 0.75007 7.292E-9 7.694E-6 3.1434636,-1.4278136,-1.71565,-5.1370019,9.4788778,-6.5453403 C01 [X(C15H15B1I1N2)] -0.3117159 2.7182957 -1.543954 -0.000003173 -0.000002716 0.000002432 -0.000000807 0.000000034 0.000002343 -0.000000743 0.000000413 0.000001498 0.000001882 0.000000446 0.000001083 -0.000000420 -0.000000827 -0.000002741 0.000001205 0.000000019 0.000001227 -0.000001603 -0.000000843 0.000002175 0.000002417 0.000000026 0.000003591 0.000000961 0.000002139 0.000001074 -0.000003738 -0.000000043 -0.000000717 0.000012184 0.000005331 -0.000004875 -0.000011524 -0.000002705 0.000003744 0.000005710 0.000002903 -0.000014674 0.000002040 0.000007646 0.000000738 0.000001389 0.000000249 0.000005400 0.000003706 -0.000001094 -0.000007329 -0.000009797 -0.000012249 0.000033202 0.000010621 -0.000002300 -0.000013138 -0.000001455 0.000001782 0.000000055 -0.000001281 0.000001503 -0.000001179 -0.000003760 -0.000002259 -0.000003515 0.000017917 0.000015986 -0.000049005 -0.000002993 0.000004545 0.000012373 -0.000001641 -0.000009404 0.000006747 0.000000761 -0.000003521 0.000000927 -0.000001758 0.000001369 -0.000000144 -0.000001564 -0.000000682 0.000000357 -0.000003557 -0.000002848 0.000003015 -0.000002310 -0.000002652 -0.000000603 -0.000000980 0.000001305 0.000007817 -0.000004137 0.000001207 0.000003336 -0.000002103 -0.000000570 -0.000000672 -0.000000436 -0.000001245 0.000000778 -0.000001013 -0.000000945 0.000004679 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,13,14,5,12,11,21,17,18;23,24,28,25,27,26/E:(2,3)(4,5)(6,7)(12,13);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHIHC3C3C3C2C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s18;s11;s11;s17;;s23;s24;s25;s26;s23s27;s23;s24;s25;s27;s28;s2;/rC:2.2558,-1.7444,.4223;3.0557,-1.0453,-.4818;2.4515,-.3812,-1.5487;1.0647,-.4171,-1.6965;.2318,-1.0993,-.7902;.8692,-1.7658,.2675;2.715,-2.2769,1.2589;3.0633,.1614,-2.274;.6217,.1009,-2.5542;.2613,-2.3116,.9935;-1.3594,-1.1156,-1.0504;-1.937,.3375,-1.4232;-2.2621,2.5546,-1.5448;-3.3161,1.954,-2.1581;-2.0321,3.6011,-1.3755;-4.1945,2.3723,-2.6382;-1.4356,1.541,-1.1165;-3.0804,.5979,-2.0784;-3.6936,-.1418,-2.4;-1.7122,-1.905,-1.9117;-2.6154,-1.6627,.8133;-.5667,1.6564,-.5946;1.1856,2.9193,.6277;1.0036,1.6593,1.2071;-.1255,1.4035,2.0006;-1.0057,2.4486,2.1735;-.8771,3.7101,1.6325;.2545,3.9418,.8358;2.0652,3.1013,.0068;1.7272,.8613,1.0252;-.2995,.4113,2.4239;-1.6122,4.499,1.811;.4103,4.9257,.3852;4.1411,-1.024,-.3597; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 96 C1[X(C15H15BIN2)] 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 0 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,13,14,5,12,11,21,17,18;23,24,28,25,27,26/E:(2,3)(4,5)(6,7)(12,13);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHIHC3C3C3C2C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s18;s11;s11;s17;;s23;s24;s25;s26;s23s27;s23;s24;s25;s27;s28;s2;/rC:2.2558,-1.7444,.4223;3.0557,-1.0453,-.4818;2.4515,-.3812,-1.5487;1.0647,-.4171,-1.6965;.2318,-1.0993,-.7902;.8692,-1.7658,.2675;2.715,-2.2769,1.2589;3.0633,.1614,-2.274;.6217,.1009,-2.5542;.2613,-2.3116,.9935;-1.3594,-1.1156,-1.0504;-1.937,.3375,-1.4232;-2.2621,2.5546,-1.5448;-3.3161,1.954,-2.1581;-2.0321,3.6011,-1.3755;-4.1945,2.3723,-2.6382;-1.4356,1.541,-1.1165;-3.0804,.5979,-2.0784;-3.6936,-.1418,-2.4;-1.7122,-1.905,-1.9117;-2.6154,-1.6627,.8133;-.5667,1.6564,-.5946;1.1856,2.9193,.6277;1.0036,1.6593,1.2071;-.1255,1.4035,2.0006;-1.0057,2.4486,2.1735;-.8771,3.7101,1.6325;.2545,3.9418,.8358;2.0652,3.1013,.0068;1.7272,.8613,1.0252;-.2995,.4113,2.4239;-1.6122,4.499,1.811;.4103,4.9257,.3852;4.1411,-1.024,-.3597; 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 12 1 1 1 1 11 12 12 12 1 1 14 14 1 1 127 1 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 126.9004000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 1 5 1 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 5830.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "47_PhI_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 22 22 22 23 23 23 24 24 25 25 26 27 27 28 2 6 7 3 34 4 8 5 9 6 11 10 12 20 21 17 18 14 15 17 16 18 22 19 23 24 25 24 28 29 25 30 26 31 27 28 32 33 1.3949 1.3953 1.0929 1.3945 1.0925 1.395 1.0931 1.4073 1.0955 1.4033 1.6124 1.093 1.6075 1.2205 2.313 1.3394 1.3433 1.3593 1.0848 1.3763 1.085 1.3787 1.0201 1.0132 2.4818 2.39 2.6446 1.3987 1.3985 1.0919 1.4036 1.0925 1.3773 1.0926 1.3786 1.4031 1.0931 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 20 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 17 17 17 23 22 22 24 24 28 22 23 23 25 22 22 24 24 26 25 26 26 28 23 23 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 22 22 22 22 23 23 23 23 23 24 24 24 24 25 25 25 25 25 26 27 27 27 28 28 28 6 7 7 3 34 34 4 8 8 5 9 9 6 11 11 5 10 10 12 20 21 20 21 21 17 18 18 15 17 17 16 18 18 13 22 22 14 19 19 23 24 25 25 28 29 28 29 29 30 25 30 30 26 31 26 31 31 27 28 32 32 27 33 33 120.3744 119.9561 119.6693 119.0825 120.4711 120.445 119.9689 120.1027 119.9269 122.1791 118.2134 119.6061 116.5397 119.0178 124.4033 121.8472 119.124 119.0277 112.5093 113.9362 114.0978 108.4886 101.8614 104.9903 128.6541 126.4574 104.8404 131.3863 106.297 122.3165 131.0735 106.0227 122.9033 111.4506 122.5286 125.9718 111.3706 121.8966 126.6049 155.6348 160.9843 129.2946 56.4665 88.5803 111.9328 120.6846 119.3741 119.9412 107.9838 120.2044 120.1886 119.5909 86.787 116.1292 116.5342 120.8405 122.5935 125.8368 116.6913 122.252 121.0565 120.0463 120.1107 119.8411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 34 34 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 20 20 21 21 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 17 17 25 25 17 17 17 23 23 28 28 29 29 22 22 24 24 29 29 23 23 30 30 22 24 31 25 25 26 26 32 32 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 26 26 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 25 25 25 25 24 24 24 24 28 28 28 28 28 28 25 25 25 25 26 26 26 27 27 28 28 28 28 3 34 3 34 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 20 21 12 20 21 17 18 17 18 17 18 13 22 13 22 14 19 14 19 16 18 16 18 12 22 12 22 12 19 12 19 23 24 25 23 24 25 28 29 28 29 30 26 31 26 31 25 30 25 30 27 33 27 33 27 33 26 31 26 31 27 27 27 28 32 23 33 23 33 -0.6794 179.7416 179.4853 -0.0937 0.2227 -179.3864 -179.9416 0.4493 0.2997 -179.2444 179.8789 0.3347 0.5548 -179.021 -179.9002 0.5239 -0.9829 -178.8067 178.5872 0.7634 0.5928 -179.7978 178.2863 -2.1043 -46.06 77.9625 -161.4698 136.2997 -99.6778 20.8899 -24.8507 158.0638 -151.8384 31.0761 97.7408 -79.3447 -176.2904 1.3046 1.2849 178.8799 176.2517 0.1096 -1.3941 -177.5362 0.2644 -179.992 -179.9097 -0.1661 -0.7094 -178.2038 179.1361 1.6417 0.9911 176.9107 -179.2391 -3.3196 -172.0683 -71.1657 -77.6714 5.1655 106.0682 99.5625 20.7648 -101.1218 -91.4623 146.6511 109.678 -62.3361 62.6516 88.0951 -146.9172 0.4148 178.9476 -179.5529 -1.0202 65.3126 -115.1861 -0.0156 179.4857 179.952 -0.5467 -0.5789 177.4199 -179.1204 -1.1216 -58.3873 0.3871 -177.5735 -0.0051 -179.8229 -0.1874 -179.69 179.6328 0.1301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00089 0.00284 0.00373 0.00455 0.00555 0.00763 0.00900 0.01255 0.01325 0.01469 0.01526 0.01662 0.01679 0.01801 0.01843 0.01849 0.01962 0.02173 0.02213 0.02398 0.02524 0.02541 0.02601 0.02704 0.02812 0.02927 0.03051 0.03093 0.03139 0.03643 0.04849 0.05235 0.05469 0.05600 0.06416 0.08610 0.08945 0.09772 0.09954 0.10515 0.10559 0.10936 0.11033 0.11365 0.11792 0.11870 0.12123 0.12335 0.12694 0.13257 0.14513 0.15133 0.17036 0.17880 0.18889 0.19392 0.19474 0.20225 0.22142 0.22559 0.23953 0.25919 0.26899 0.27619 0.28905 0.34731 0.35501 0.36125 0.36129 0.36210 0.36235 0.36281 0.36407 0.36433 0.36560 0.36670 0.36859 0.38506 0.38665 0.41125 0.41172 0.42389 0.42872 0.44659 0.45885 0.46199 0.46813 0.47783 0.48311 0.48424 0.48828 0.51301 0.52296 0.59772 0.68141 Angle between quadratic step and forces= 67.92 degrees. 1 2 3 0.00218166 0.00001672 0.00000000 0.00001181 0.00000643 0.00000643 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.63603 2.63680 2.06528 2.63516 2.06455 2.63623 2.06567 2.65941 2.07020 2.65188 3.04698 2.06543 3.03781 2.30633 4.37101 2.53104 2.53856 2.56872 2.04994 2.60083 2.05029 2.60532 1.92771 1.91466 4.68995 4.51643 4.99758 2.64315 2.64283 2.06348 2.65242 2.06451 2.60266 2.06473 2.60518 2.65145 2.06561 2.06616 2.10093 2.09363 2.08862 2.07838 2.10262 2.10216 2.09385 2.09619 2.09312 2.13243 2.06321 2.08752 2.03400 2.07725 2.17125 2.12663 2.07911 2.07742 1.96366 1.98856 1.99138 1.89348 1.77782 1.83243 2.24544 2.20710 1.82981 2.29312 1.85523 2.13482 2.28766 1.85045 2.14507 1.94518 2.13853 2.19862 1.94378 2.12750 2.20967 2.71634 2.80971 2.25662 0.98553 1.54602 1.95360 2.10634 2.08347 2.09337 1.88467 2.09796 2.09769 2.08725 1.51472 2.02684 2.03391 2.10906 2.13966 2.19627 2.03665 2.13370 2.11283 2.09520 2.09633 2.09162 -0.01186 3.13708 3.13261 -0.00163 0.00389 -3.13088 -3.14057 0.00784 0.00523 -3.12841 3.13948 0.00584 0.00968 -3.12451 -3.13985 0.00914 -0.01715 -3.12077 3.11694 0.01332 0.01035 -3.13806 3.11168 -0.03673 -0.80390 1.36070 -2.81818 2.37888 -1.73971 0.36460 -0.43373 2.75873 -2.65008 0.54238 1.70590 -1.38483 -3.07685 0.02277 0.02243 3.12204 3.07617 0.00191 -0.02433 -3.09859 0.00462 -3.14145 -3.14002 -0.00290 -0.01238 -3.11024 3.12651 0.02865 0.01730 3.08767 -3.12831 -0.05794 -3.00316 -1.24207 -1.35562 0.09016 1.85124 1.73769 0.36241 -1.76491 -1.59632 2.55954 1.91424 -1.08797 1.09348 1.53755 -2.56419 0.00724 3.12322 -3.13379 -0.01781 1.13992 -2.01038 -0.00027 3.13262 3.14075 -0.00954 -0.01010 3.09656 -3.12624 -0.01958 -1.01905 0.00676 -3.09924 -0.00009 -3.13850 -0.00327 -3.13618 3.13518 0.00227 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 0.00000 -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 -0.00001 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 0.00001 -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 0.00001 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 -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 0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00000 0.00008 -0.00001 0.00006 0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00153 0.00376 0.00834 0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00002 -0.00000 -0.00000 -0.00003 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 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00014 -0.00006 0.00008 -0.00013 0.00018 -0.00021 0.00022 -0.00018 -0.00003 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00000 0.00026 -0.00023 0.00003 -0.00003 -0.00003 0.00002 -0.00701 -0.00621 -0.00089 0.00004 -0.00202 0.00002 -0.00001 -0.00001 -0.00027 -0.00001 -0.00002 0.00003 0.00001 0.00128 -0.00001 0.00006 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00011 -0.00005 -0.00006 -0.00000 0.00007 0.00008 0.00003 0.00003 0.00000 0.00009 -0.00005 0.00004 0.00014 0.00019 0.00005 0.00010 -0.00017 -0.00024 -0.00022 -0.00029 0.00006 0.00006 0.00014 0.00013 -0.00042 -0.00054 -0.00080 -0.00050 -0.00061 -0.00088 0.00368 0.00301 0.00376 0.00309 0.00396 0.00329 -0.00067 0.00022 -0.00012 0.00077 0.00059 0.00108 0.00004 0.00053 0.00019 0.00019 -0.00011 -0.00012 0.00015 -0.00079 -0.00012 -0.00106 0.00005 -0.00046 0.00005 -0.00047 0.01652 -0.00340 0.00007 0.01755 -0.00237 0.00111 -0.01688 -0.01644 0.00009 0.00053 0.00473 0.00105 0.00136 0.00002 0.00033 0.00004 0.00010 0.00002 0.00008 0.00236 0.00235 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00008 -0.00007 0.00002 0.00142 -0.00005 -0.00015 0.00008 0.00003 -0.00004 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00000 0.00008 -0.00001 0.00006 0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00153 0.00377 0.00834 -0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00002 -0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00001 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0.01652 -0.00339 0.00006 0.01755 -0.00235 0.00109 -0.01688 -0.01645 0.00009 0.00053 0.00472 0.00107 0.00137 0.00002 0.00033 0.00004 0.00010 0.00002 0.00008 0.00237 0.00235 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00008 -0.00007 0.00002 0.00142 -0.00005 -0.00015 0.00008 0.00003 -0.00004 -0.00003 -0.00000 0.00002 2.63603 2.63678 2.06528 2.63515 2.06454 2.63624 2.06567 2.65942 2.07021 2.65188 3.04693 2.06543 3.03789 2.30632 4.37107 2.53105 2.53857 2.56870 2.04994 2.60086 2.05029 2.60530 1.92772 1.91468 4.68842 4.52020 5.00592 2.64314 2.64285 2.06348 2.65238 2.06450 2.60265 2.06472 2.60518 2.65143 2.06561 2.06617 2.10093 2.09362 2.08863 2.07838 2.10262 2.10216 2.09385 2.09619 2.09312 2.13243 2.06321 2.08752 2.03399 2.07728 2.17123 2.12664 2.07912 2.07740 1.96380 1.98850 1.99146 1.89335 1.77799 1.83222 2.24566 2.20692 1.82978 2.29315 1.85523 2.13480 2.28770 1.85045 2.14503 1.94518 2.13879 2.19839 1.94381 2.12747 2.20964 2.71628 2.80269 2.25040 0.98464 1.54606 1.95157 2.10636 2.08347 2.09336 1.88440 2.09796 2.09765 2.08729 1.51473 2.02812 2.03389 2.10913 2.13961 2.19631 2.03663 2.13371 2.11285 2.09519 2.09632 2.09164 -0.01196 3.13703 3.13255 -0.00164 0.00396 -3.13081 -3.14055 0.00787 0.00524 -3.12831 3.13943 0.00588 0.00982 -3.12432 -3.13980 0.00924 -0.01732 -3.12100 3.11672 0.01304 0.01041 -3.13801 3.11182 -0.03659 -0.80432 1.36017 -2.81898 2.37838 -1.74032 0.36372 -0.43004 2.76175 -2.64632 0.54547 1.70986 -1.38153 -3.07752 0.02299 0.02231 3.12282 3.07676 0.00299 -0.02429 -3.09806 0.00481 -3.14126 -3.14013 -0.00302 -0.01223 -3.11103 3.12639 0.02759 0.01735 3.08721 -3.12827 -0.05841 -2.98664 -1.24546 -1.35556 0.10771 1.84889 1.73878 0.34553 -1.78136 -1.59623 2.56007 1.91896 -1.08690 1.09485 1.53757 -2.56386 0.00728 3.12333 -3.13377 -0.01772 1.14229 -2.00803 -0.00029 3.13259 3.14076 -0.00955 -0.01012 3.09664 -3.12631 -0.01955 -1.01763 0.00671 -3.09939 -0.00001 -3.13847 -0.00331 -3.13621 3.13518 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.012420 0.002187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.496451e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 373 A 353 A 353 622 373 75 74 1568.5239501566 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 -0.0316892155 0.000000 1.394925 0.000000 2.404439 1.394466 0.000000 2.769382 2.415398 1.395033 0.000000 2.445941 2.841165 2.453102 1.407298 0.000000 1.395332 2.420979 2.778355 2.390521 1.403312 0.000000 1.092898 2.159335 3.397913 3.862217 3.428101 2.156633 0.000000 3.399139 2.160657 1.093105 2.159292 3.436335 3.871383 4.306756 0.000000 3.864487 3.395995 2.142719 1.095504 2.168853 3.392281 4.957332 2.458366 0.000000 2.150828 3.404209 3.871221 3.386896 2.156937 1.092979 2.468281 4.964288 4.305369 0.000000 3.953874 4.452061 3.912808 2.604174 1.612395 2.669459 4.825113 4.763229 2.768764 2.869553 0.000000 5.031800 5.265460 4.448675 3.107154 2.677424 3.893195 5.972407 5.075239 2.807502 4.206014 1.607539 0.000000 6.539312 6.509149 5.553148 4.463454 4.487798 5.635264 7.481767 5.883888 3.918732 6.040799 3.811882 2.244182 0.000000 7.168104 7.239132 6.252101 5.002642 4.876577 6.102222 8.120990 6.627465 4.369995 6.397323 3.805049 2.248355 1.359309 0.000000 7.084675 6.947934 5.999291 5.083269 5.249932 6.318343 8.001685 6.213086 4.547930 6.769994 4.775602 3.265406 1.084782 2.230297 0.000000 8.241351 8.300341 7.275833 6.027205 5.921096 7.156016 9.194799 7.595846 5.325640 7.415045 4.767090 3.273117 2.227744 1.084965 2.789351 0.000000 5.175654 5.221408 4.357836 3.228320 3.139674 4.261729 6.119324 4.845955 2.893660 4.708921 2.658535 1.339371 1.376298 2.189036 2.160378 3.258613 0.000000 6.341504 6.549907 5.642787 4.284682 3.938383 5.166243 7.279371 6.162354 3.765551 5.391575 2.637271 1.343348 2.187011 1.378678 3.257657 2.168646 2.126068 0.000000 6.777046 7.074509 6.208351 4.817924 4.349374 5.529206 7.682212 6.764894 4.324887 5.644923 2.866796 2.066277 3.170340 2.143177 4.221325 2.574550 3.094792 1.013196 0.000000 4.606272 5.051367 4.448545 3.157768 2.384561 3.381093 5.458098 5.216018 3.143816 3.535559 1.220458 2.306084 4.508412 4.186302 5.541465 4.998545 3.547380 2.857397 2.696945 0.000000 4.887544 5.849764 5.735385 4.625392 3.315944 3.528627 5.384178 6.716185 4.992910 2.954484 2.313041 3.076181 4.844749 4.732962 5.730595 5.539679 3.921712 3.699796 3.714940 2.880978 0.000000 4.534988 4.520390 3.764549 2.859267 2.875736 3.810117 5.447620 4.269992 2.769839 4.353533 2.918984 2.074580 2.141060 3.176809 2.557159 4.224899 1.020100 3.104969 4.033660 3.966228 4.146847 0.000000 4.789318 4.521753 4.151239 4.067940 4.366811 4.709593 5.453293 4.421758 4.287847 5.324541 5.057022 4.541197 4.091413 5.381235 3.851151 6.317514 3.436922 5.559731 6.507194 6.174127 5.956287 2.481816 0.000000 3.710709 3.791893 3.722221 3.570210 3.492115 3.554255 4.292541 4.313314 4.089230 4.045392 4.287229 4.160872 4.363449 5.483728 4.433522 6.505022 3.370852 5.347931 6.190221 5.459599 4.928358 2.389993 1.398695 0.000000 4.250998 4.720057 4.735412 4.289546 3.765672 3.746707 4.707903 5.475801 4.795976 3.868572 4.144509 4.017505 4.296564 5.270496 4.456832 6.246152 3.384016 5.100861 5.872345 5.363779 4.124458 2.644605 2.429353 1.403598 0.000000 5.593321 5.979347 5.815055 5.241741 4.785633 4.990942 6.083666 6.447385 5.523669 5.065295 4.818923 4.273185 3.926252 4.934106 3.870064 5.772939 3.439821 5.080130 5.903499 6.011811 4.620002 2.912477 2.722661 2.365195 1.377271 0.000000 6.405503 6.523045 6.159371 5.646779 5.498049 5.907451 6.991918 6.586390 5.727151 6.161549 5.542326 4.672746 3.653521 4.837456 3.223951 5.570769 3.545893 5.320735 6.247380 6.692350 5.706116 3.045227 2.426838 2.814848 2.453717 1.378602 0.000000 6.042281 5.869775 5.403858 5.105818 5.296873 5.768700 6.701195 5.643813 5.136109 6.255406 5.633807 4.785048 3.731603 5.065953 3.199135 5.858805 3.525848 5.549369 6.537057 6.752924 6.296623 2.818385 1.398527 2.430777 2.818543 2.367893 1.403089 0.000000 4.867207 4.291167 3.833652 4.035010 4.652014 5.018689 5.560161 3.852461 4.200545 5.790289 5.534237 5.069619 4.629494 5.912803 4.352981 6.834578 3.993961 6.090346 7.033764 6.558395 6.727165 3.062063 1.091944 2.155690 3.414282 3.814590 3.416207 2.161624 0.000000 2.726284 2.769647 2.948477 3.079090 3.061965 2.865670 3.298334 3.627661 3.822563 3.495336 4.212247 4.437913 5.038549 6.063156 5.234724 7.125319 3.879653 5.728408 6.490212 5.301619 5.027332 2.918547 2.164866 1.092491 2.162877 3.362566 3.907230 3.419683 2.483729 0.000000 3.896552 4.671389 4.896695 4.418706 3.590875 3.279609 4.203745 5.782863 5.072054 3.126452 3.940169 4.181664 4.918922 5.698586 5.254724 6.681382 3.885950 5.295106 5.924085 5.114483 3.501272 3.276094 3.423724 2.176294 1.092607 2.170686 3.441162 3.910627 4.320912 2.503294 0.000000 7.474664 7.601706 7.184586 6.605830 6.442647 6.912924 8.058781 7.573855 6.587001 7.110798 6.306800 5.280504 3.932437 5.013389 3.337091 5.566529 4.165472 5.700972 6.603115 7.408123 6.322130 3.867840 3.423978 3.907840 3.439313 2.168795 1.093076 2.178503 4.328083 5.000241 4.336867 0.000000 6.920798 6.588076 6.005843 5.771270 6.141164 6.708288 7.612691 6.067032 5.653640 7.264380 6.456828 5.461879 4.060671 5.402393 3.289394 6.071701 4.137491 6.081479 7.090765 7.512653 7.262649 3.550037 2.164610 3.420038 3.911884 3.367361 2.165831 1.093365 2.492056 4.320077 5.003973 2.511073 0.000000 2.164491 1.092511 2.163801 3.408770 3.933672 3.413085 2.494672 2.496311 4.297373 4.306091 5.544453 6.318878 7.430561 8.228764 7.780271 9.284913 6.184782 7.598396 8.143968 6.119339 6.887305 5.422526 5.025904 4.415797 5.446848 6.705660 7.180703 6.418315 4.632695 3.361449 5.433955 8.265413 7.062077 0.000000 C15H15BIN2(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 0 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,13,14,5,12,11,21,17,18;23,24,28,25,27,26/E:(2,3)(4,5)(6,7)(12,13);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHIHC3C3C3C2C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s18;s11;s11;s17;;s23;s24;s25;s26;s23s27;s23;s24;s25;s27;s28;s2;/rC:.9698,3.5464,-.2759;2.0246,3.5735,.6365;2.0448,2.6453,1.677;1.0222,1.7032,1.7904;-.0446,1.6411,.8745;-.0427,2.5939,-.1558;.9354,4.2726,-1.0919;2.8569,2.6594,2.4086;1.0581,.9981,2.628;-.8541,2.5848,-.888;-1.2013,.5396,1.0947;-.6087,-.9168,1.4292;.6983,-2.7394,1.5065;-.481,-3.058,2.1028;1.5924,-3.3266,1.3262;-.8248,-3.983,2.5537;.5905,-1.4242,1.1157;-1.2539,-1.9176,2.051;-2.2111,-1.8215,2.369;-2.0096,.8366,1.9596;-2.4717,.1144,-.7909;1.2988,-.8882,.6141;3.4446,-.5424,-.584;2.4418,.2535,-1.1472;1.4578,-.3241,-1.9647;1.553,-1.6816,-2.1767;2.5188,-2.5145,-1.6531;3.4877,-1.918,-.8321;4.1991,-.0801,.0559;2.4057,1.3244,-.9342;.6458,.2803,-2.376;2.5402,-3.587,-1.8629;4.2808,-2.5299,-.3937;2.8204,4.316,.5415; 0.3038463 0.2429283 0.1934434 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= 372 372 372 372 372 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1011.99334684792 -1011.99334685 1 0.7616 8.197206622954e+02 -5.421328066443e+03 2.021121796359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572576510 LenY= 1572436940 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. 0.7616 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= 4.15D-14 1.00D-09 XBig12= 2.22D+02 3.38D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.15D-14 1.00D-09 XBig12= 2.62D+01 5.51D-01. 102 vectors produced by pass 2 Test12= 4.15D-14 1.00D-09 XBig12= 4.89D-01 7.89D-02. 102 vectors produced by pass 3 Test12= 4.15D-14 1.00D-09 XBig12= 8.62D-03 1.15D-02. 102 vectors produced by pass 4 Test12= 4.15D-14 1.00D-09 XBig12= 9.41D-05 1.70D-03. 102 vectors produced by pass 5 Test12= 4.15D-14 1.00D-09 XBig12= 8.42D-07 1.45D-04. 102 vectors produced by pass 6 Test12= 4.15D-14 1.00D-09 XBig12= 7.92D-09 1.01D-05. 65 vectors produced by pass 7 Test12= 4.15D-14 1.00D-09 XBig12= 6.95D-11 6.37D-07. 8 vectors produced by pass 8 Test12= 4.15D-14 1.00D-09 XBig12= 5.43D-13 4.74D-08. 3 vectors produced by pass 9 Test12= 4.15D-14 1.00D-09 XBig12= 5.93D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 790 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.82 Bohr**3. 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2563 28.8826 45.3215 59.9552 66.6426 76.8378 78.6177 96.0610 100.3513 106.2234 124.6796 206.7449 213.2351 262.5868 294.3387 413.3729 416.3642 437.6866 449.8446 545.7946 596.4448 600.2667 619.2649 636.9930 639.1377 681.9709 688.8156 700.1115 729.3776 731.2810 747.2345 754.0242 772.4227 798.5442 812.3313 852.0604 886.1589 890.1453 922.0298 938.6619 940.6461 954.2744 984.1244 989.7774 1004.5505 1017.6108 1020.0552 1032.4375 1033.3198 1034.8492 1051.6823 1056.3841 1066.4680 1079.3910 1100.5298 1104.9157 1145.7236 1164.5165 1168.7258 1174.4310 1174.9346 1202.4103 1206.8288 1290.3300 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Gaussian 16 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C15H15BIN2)] 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 0 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,13,14,5,12,11,21,17,18;23,24,28,25,27,26/E:(2,3)(4,5)(6,7)(12,13);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHIHC3C3C3C2C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s18;s11;s11;s17;;s23;s24;s25;s26;s23s27;s23;s24;s25;s27;s28;s2;/rC:2.2558,-1.7444,.4223;3.0557,-1.0453,-.4818;2.4515,-.3812,-1.5487;1.0647,-.4171,-1.6965;.2318,-1.0993,-.7902;.8692,-1.7658,.2675;2.715,-2.2769,1.2589;3.0633,.1614,-2.274;.6217,.1009,-2.5542;.2613,-2.3116,.9935;-1.3594,-1.1156,-1.0504;-1.937,.3375,-1.4232;-2.2621,2.5546,-1.5448;-3.3161,1.954,-2.1581;-2.0321,3.6011,-1.3755;-4.1945,2.3723,-2.6382;-1.4356,1.541,-1.1165;-3.0804,.5979,-2.0784;-3.6936,-.1418,-2.4;-1.7122,-1.905,-1.9117;-2.6154,-1.6627,.8133;-.5667,1.6564,-.5946;1.1856,2.9193,.6277;1.0036,1.6593,1.2071;-.1255,1.4035,2.0006;-1.0057,2.4486,2.1735;-.8771,3.7101,1.6325;.2545,3.9418,.8358;2.0652,3.1013,.0068;1.7272,.8613,1.0252;-.2995,.4113,2.4239;-1.6122,4.499,1.811;.4103,4.9257,.3852;4.1411,-1.024,-.3597; chk=47_PhI_p.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 12 1 1 1 1 11 12 12 12 1 1 14 14 1 1 127 1 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 126.9004000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 1 5 1 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 5830.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "47_PhI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 932 A 818 A 818 1282 932 75 74 1568.5239501566 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 -0.0316892155 0.000000 1.394925 0.000000 2.404439 1.394466 0.000000 2.769382 2.415398 1.395033 0.000000 2.445941 2.841165 2.453102 1.407298 0.000000 1.395332 2.420979 2.778355 2.390521 1.403312 0.000000 1.092898 2.159335 3.397913 3.862217 3.428101 2.156633 0.000000 3.399139 2.160657 1.093105 2.159292 3.436335 3.871383 4.306756 0.000000 3.864487 3.395995 2.142719 1.095504 2.168853 3.392281 4.957332 2.458366 0.000000 2.150828 3.404209 3.871221 3.386896 2.156937 1.092979 2.468281 4.964288 4.305369 0.000000 3.953874 4.452061 3.912808 2.604174 1.612395 2.669459 4.825113 4.763229 2.768764 2.869553 0.000000 5.031800 5.265460 4.448675 3.107154 2.677424 3.893195 5.972407 5.075239 2.807502 4.206014 1.607539 0.000000 6.539312 6.509149 5.553148 4.463454 4.487798 5.635264 7.481767 5.883888 3.918732 6.040799 3.811882 2.244182 0.000000 7.168104 7.239132 6.252101 5.002642 4.876577 6.102222 8.120990 6.627465 4.369995 6.397323 3.805049 2.248355 1.359309 0.000000 7.084675 6.947934 5.999291 5.083269 5.249932 6.318343 8.001685 6.213086 4.547930 6.769994 4.775602 3.265406 1.084782 2.230297 0.000000 8.241351 8.300341 7.275833 6.027205 5.921096 7.156016 9.194799 7.595846 5.325640 7.415045 4.767090 3.273117 2.227744 1.084965 2.789351 0.000000 5.175654 5.221408 4.357836 3.228320 3.139674 4.261729 6.119324 4.845955 2.893660 4.708921 2.658535 1.339371 1.376298 2.189036 2.160378 3.258613 0.000000 6.341504 6.549907 5.642787 4.284682 3.938383 5.166243 7.279371 6.162354 3.765551 5.391575 2.637271 1.343348 2.187011 1.378678 3.257657 2.168646 2.126068 0.000000 6.777046 7.074509 6.208351 4.817924 4.349374 5.529206 7.682212 6.764894 4.324887 5.644923 2.866796 2.066277 3.170340 2.143177 4.221325 2.574550 3.094792 1.013196 0.000000 4.606272 5.051367 4.448545 3.157768 2.384561 3.381093 5.458098 5.216018 3.143816 3.535559 1.220458 2.306084 4.508412 4.186302 5.541465 4.998545 3.547380 2.857397 2.696945 0.000000 4.887544 5.849764 5.735385 4.625392 3.315944 3.528627 5.384178 6.716185 4.992910 2.954484 2.313041 3.076181 4.844749 4.732962 5.730595 5.539679 3.921712 3.699796 3.714940 2.880978 0.000000 4.534988 4.520390 3.764549 2.859267 2.875736 3.810117 5.447620 4.269992 2.769839 4.353533 2.918984 2.074580 2.141060 3.176809 2.557159 4.224899 1.020100 3.104969 4.033660 3.966228 4.146847 0.000000 4.789318 4.521753 4.151239 4.067940 4.366811 4.709593 5.453293 4.421758 4.287847 5.324541 5.057022 4.541197 4.091413 5.381235 3.851151 6.317514 3.436922 5.559731 6.507194 6.174127 5.956287 2.481816 0.000000 3.710709 3.791893 3.722221 3.570210 3.492115 3.554255 4.292541 4.313314 4.089230 4.045392 4.287229 4.160872 4.363449 5.483728 4.433522 6.505022 3.370852 5.347931 6.190221 5.459599 4.928358 2.389993 1.398695 0.000000 4.250998 4.720057 4.735412 4.289546 3.765672 3.746707 4.707903 5.475801 4.795976 3.868572 4.144509 4.017505 4.296564 5.270496 4.456832 6.246152 3.384016 5.100861 5.872345 5.363779 4.124458 2.644605 2.429353 1.403598 0.000000 5.593321 5.979347 5.815055 5.241741 4.785633 4.990942 6.083666 6.447385 5.523669 5.065295 4.818923 4.273185 3.926252 4.934106 3.870064 5.772939 3.439821 5.080130 5.903499 6.011811 4.620002 2.912477 2.722661 2.365195 1.377271 0.000000 6.405503 6.523045 6.159371 5.646779 5.498049 5.907451 6.991918 6.586390 5.727151 6.161549 5.542326 4.672746 3.653521 4.837456 3.223951 5.570769 3.545893 5.320735 6.247380 6.692350 5.706116 3.045227 2.426838 2.814848 2.453717 1.378602 0.000000 6.042281 5.869775 5.403858 5.105818 5.296873 5.768700 6.701195 5.643813 5.136109 6.255406 5.633807 4.785048 3.731603 5.065953 3.199135 5.858805 3.525848 5.549369 6.537057 6.752924 6.296623 2.818385 1.398527 2.430777 2.818543 2.367893 1.403089 0.000000 4.867207 4.291167 3.833652 4.035010 4.652014 5.018689 5.560161 3.852461 4.200545 5.790289 5.534237 5.069619 4.629494 5.912803 4.352981 6.834578 3.993961 6.090346 7.033764 6.558395 6.727165 3.062063 1.091944 2.155690 3.414282 3.814590 3.416207 2.161624 0.000000 2.726284 2.769647 2.948477 3.079090 3.061965 2.865670 3.298334 3.627661 3.822563 3.495336 4.212247 4.437913 5.038549 6.063156 5.234724 7.125319 3.879653 5.728408 6.490212 5.301619 5.027332 2.918547 2.164866 1.092491 2.162877 3.362566 3.907230 3.419683 2.483729 0.000000 3.896552 4.671389 4.896695 4.418706 3.590875 3.279609 4.203745 5.782863 5.072054 3.126452 3.940169 4.181664 4.918922 5.698586 5.254724 6.681382 3.885950 5.295106 5.924085 5.114483 3.501272 3.276094 3.423724 2.176294 1.092607 2.170686 3.441162 3.910627 4.320912 2.503294 0.000000 7.474664 7.601706 7.184586 6.605830 6.442647 6.912924 8.058781 7.573855 6.587001 7.110798 6.306800 5.280504 3.932437 5.013389 3.337091 5.566529 4.165472 5.700972 6.603115 7.408123 6.322130 3.867840 3.423978 3.907840 3.439313 2.168795 1.093076 2.178503 4.328083 5.000241 4.336867 0.000000 6.920798 6.588076 6.005843 5.771270 6.141164 6.708288 7.612691 6.067032 5.653640 7.264380 6.456828 5.461879 4.060671 5.402393 3.289394 6.071701 4.137491 6.081479 7.090765 7.512653 7.262649 3.550037 2.164610 3.420038 3.911884 3.367361 2.165831 1.093365 2.492056 4.320077 5.003973 2.511073 0.000000 2.164491 1.092511 2.163801 3.408770 3.933672 3.413085 2.494672 2.496311 4.297373 4.306091 5.544453 6.318878 7.430561 8.228764 7.780271 9.284913 6.184782 7.598396 8.143968 6.119339 6.887305 5.422526 5.025904 4.415797 5.446848 6.705660 7.180703 6.418315 4.632695 3.361449 5.433955 8.265413 7.062077 0.000000 C15H15BIN2(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 0 345.88936999999993 AuxInfo=1/0/N:2,1,3,6,4,13,14,5,12,11,21,17,18;23,24,28,25,27,26/E:(2,3)(4,5)(6,7)(12,13);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:34nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHIHC3C3C3C2C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s18;s11;s11;s17;;s23;s24;s25;s26;s23s27;s23;s24;s25;s27;s28;s2;/rC:.9698,3.5464,-.2759;2.0246,3.5735,.6365;2.0448,2.6453,1.677;1.0222,1.7032,1.7904;-.0446,1.6411,.8745;-.0427,2.5939,-.1558;.9354,4.2726,-1.0919;2.8569,2.6594,2.4086;1.0581,.9981,2.628;-.8541,2.5848,-.888;-1.2013,.5396,1.0947;-.6087,-.9168,1.4292;.6983,-2.7394,1.5065;-.481,-3.058,2.1028;1.5924,-3.3266,1.3262;-.8248,-3.983,2.5537;.5905,-1.4242,1.1157;-1.2539,-1.9176,2.051;-2.2111,-1.8215,2.369;-2.0096,.8366,1.9596;-2.4717,.1144,-.7909;1.2988,-.8882,.6141;3.4446,-.5424,-.584;2.4418,.2535,-1.1472;1.4578,-.3241,-1.9647;1.553,-1.6816,-2.1767;2.5188,-2.5145,-1.6531;3.4877,-1.918,-.8321;4.1991,-.0801,.0559;2.4057,1.3244,-.9342;.6458,.2803,-2.376;2.5402,-3.587,-1.8629;4.2808,-2.5299,-.3937;2.8204,4.316,.5415; 0.3038463 0.2429283 0.1934434 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= 923 922 923 923 923 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1012.39780900357 -1012.57616964487 -0.178360641299 -1012.76060465250 -0.184435007630 -1012.76086775700 -0.000263104499 -1012.76090939632 -0.000041639319 -1012.76091712689 -0.000007730571 -1012.76091779230 -0.000000665414 -1012.76091795821 -0.000000165907 -1012.76091802207 -0.000000063859 -1012.76091806142 -0.000000039348 -1012.76091808709 -0.000000025668 -1012.76091809613 -0.000000009043 -1012.76091809820 -0.000000002070 -1012.76091809854 -0.000000000339 -1012.76091809855 -0.000000000011 -1012.76091810 15 0.7609 8.244597027567e+02 -5.427606268808e+03 2.021893387012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571106852 LenY= 1570237296 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. 0.7609 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 C H H H H B C C C H H N N H H I H C C C C C C H H H H H H 13 13 13 13 13 13 1 1 1 1 11 13 13 13 1 1 14 14 1 1 127 1 13 13 13 13 13 13 1 1 1 1 1 1 0.00004 0.00005 0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00625 0.04221 0.01273 0.34806 0.01360 0.04370 0.00124 0.00304 0.01065 0.01042 0.00290 -0.00000 0.04413 0.05801 0.01454 0.03244 0.02365 0.01273 -0.01403 -0.00041 -0.01310 0.01647 -0.03746 -0.00854 -0.03251 0.00567 -0.04652 0.00351 -0.00057 -0.00145 0.00685 0.03129 -0.00020 -0.03894 -7.03002 47.45610 14.31582 391.29071 15.29197 49.13175 5.52286 13.57308 47.61052 46.57394 12.98053 -0.01175 0.01575 0.02070 0.00519 0.01157 0.00844 0.00454 -0.00500 -0.00015 -0.00468 0.00588 -0.01337 -0.00305 -0.01160 0.00202 -0.01660 0.00125 -0.00020 -0.00052 0.00244 0.01116 -0.00007 -0.01390 -2.50849 16.93352 5.10824 139.62226 5.45655 17.53143 1.97069 4.84321 16.98862 16.61874 4.63178 -0.00419 0.01472 0.01935 0.00485 0.01082 0.00789 0.00425 -0.00468 -0.00014 -0.00437 0.00549 -0.01249 -0.00285 -0.01084 0.00189 -0.01552 0.00117 -0.00019 -0.00048 0.00228 0.01044 -0.00007 -0.01299 -2.34496 15.82965 4.77524 130.52053 5.10085 16.38859 1.84223 4.52749 15.88116 15.53539 4.32984 -0.00392 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 -0.000769 -0.000757 -0.000754 -0.000961 -0.000713 -0.000677 -0.000634 -0.000462 -0.000799 -0.000348 -0.000153 -0.000582 -0.001738 -0.000663 -0.001944 -0.000409 -0.002416 -0.000178 0.000045 -0.000030 0.001511 -0.004840 0.002011 0.012601 -0.037308 0.240252 0.035620 0.015300 0.000104 -0.004764 -0.008248 -0.001098 0.004004 -0.000434 0.001362 0.000953 0.000350 0.000105 0.000393 0.001206 0.001225 0.000120 -0.000273 0.001202 -0.000418 -0.001407 -0.001827 -0.000928 -0.001260 -0.000433 -0.002730 -0.000943 -0.000675 -0.000297 -0.000465 -0.002966 0.021154 -0.022044 0.099540 -0.288266 0.006719 -0.032319 0.001238 0.009184 0.020603 0.011471 -0.002127 0.000690 -0.000593 -0.000196 0.000404 0.000857 0.000320 -0.000530 -0.000591 0.000342 0.001072 -0.000854 0.000571 0.001989 0.003566 0.001590 0.003204 0.000842 0.005145 0.001121 0.000630 0.000327 -0.001046 0.007806 -0.023165 0.009443 -0.062232 0.048015 -0.042339 0.017018 -0.001343 -0.004419 -0.012355 -0.010372 -0.001877 -0.000255 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 -0.000481 0.000004 0.000182 -0.000207 -0.000824 -0.000873 -0.000213 0.000220 -0.000066 -0.001244 -0.000845 -0.000414 0.000294 0.000303 0.000001 0.000309 -0.000104 0.000025 0.000010 -0.000440 -0.001636 -0.000024 -0.002971 0.038951 0.009804 0.474980 -0.049970 0.029407 -0.000342 0.001020 -0.010786 -0.015783 -0.005006 0.000278 -0.000231 -0.000030 0.000129 -0.000345 -0.000879 -0.000429 -0.000011 0.000252 -0.000168 -0.000404 -0.001346 -0.001976 -0.000904 -0.001153 0.000140 -0.000694 -0.001947 -0.001468 -0.000980 -0.000761 -0.001329 -0.001008 0.040839 0.020161 0.053586 0.560080 0.096397 0.023387 0.002242 0.000779 0.000476 0.005024 0.005831 0.000126 0.000992 0.001092 0.001091 0.001454 0.001662 0.001208 0.000330 0.000741 0.000937 0.000812 0.001184 0.000822 -0.001485 -0.000766 -0.002308 -0.000689 0.000820 -0.000088 -0.000005 0.000578 0.000738 0.003194 0.013131 0.023638 0.052035 0.361592 -0.011631 0.017120 0.000637 0.004012 -0.000003 -0.006390 -0.002732 0.000568 0.1918 -0.3448 0.9189 0.9615 0.2538 -0.1054 -0.1969 0.9037 0.3802 -0.001 -9.0E-4 0.0019 -0.136 -0.117 0.253 -0.049 -0.042 0.09 -0.045 -0.039 0.084 1 C 13 0.2564 -0.4987 0.828 0.9666 0.1366 -0.217 -0.0049 0.8559 0.517 -9.0E-4 -7.0E-4 0.0016 -0.116 -0.101 0.216 -0.041 -0.036 0.077 -0.039 -0.034 0.072 2 C 13 0.8914 -0.3788 0.2489 -0.4427 -0.6097 0.6575 0.0973 0.6963 0.7111 -8.0E-4 -7.0E-4 0.0015 -0.107 -0.093 0.2 -0.038 -0.033 0.071 -0.036 -0.031 0.067 3 C 13 0.6779 -0.5226 0.517 0.7232 0.6005 -0.3412 -0.1322 0.6052 0.785 -0.0011 -0.001 0.002 -0.143 -0.13 0.273 -0.051 -0.046 0.097 -0.048 -0.043 0.091 4 C 13 0.2833 -0.5939 0.753 0.8915 0.4525 0.0215 -0.3535 0.6652 0.6577 -0.0013 -0.0012 0.0025 -0.177 -0.155 0.332 -0.063 -0.055 0.118 -0.059 -0.052 0.111 5 C 13 -0.1042 -0.4838 0.8689 0.9401 0.2372 0.2448 -0.3245 0.8424 0.4301 -0.0012 -0.001 0.0022 -0.154 -0.135 0.29 -0.055 -0.048 0.103 -0.052 -0.045 0.097 6 C 13 0.7555 0.1933 -0.626 0.6461 -0.0614 0.7608 -0.1087 0.9792 0.1713 -7.0E-4 -6.0E-4 0.0013 -0.363 -0.334 0.697 -0.129 -0.119 0.249 -0.121 -0.111 0.232 7 H 1 0.9701 -0.226 -0.0883 0.1108 0.7365 -0.6673 0.2159 0.6376 0.7395 -5.0E-4 -5.0E-4 0.0011 -0.286 -0.276 0.562 -0.102 -0.099 0.201 -0.095 -0.092 0.188 8 H 1 0.9612 -0.2035 0.1863 0.2653 0.8671 -0.4215 -0.0758 0.4546 0.8875 -8.0E-4 -7.0E-4 0.0016 -0.436 -0.399 0.836 -0.156 -0.142 0.298 -0.146 -0.133 0.279 9 H 1 -0.184 -0.4077 0.8944 0.8677 0.3601 0.3427 -0.4617 0.8391 0.2875 -0.0011 -0.001 0.0022 -0.609 -0.546 1.155 -0.217 -0.195 0.412 -0.203 -0.182 0.385 10 H 1 0.3948 -0.6029 0.6933 0.7476 0.6494 0.1389 -0.534 0.4635 0.7072 -0.0012 -0.0011 0.0024 -0.21 -0.195 0.405 -0.075 -0.069 0.144 -0.07 -0.065 0.135 11 B 11 0.7935 -0.3388 0.5055 0.3904 0.9206 0.0041 -0.4668 0.1941 0.8628 -0.0017 -0.0016 0.0032 -0.223 -0.212 0.435 -0.08 -0.076 0.155 -0.074 -0.071 0.145 12 C 13 -0.1757 0.9598 0.2189 0.9713 0.1328 0.1974 -0.1604 -0.2473 0.9556 -0.0022 -0.0019 0.0041 -0.298 -0.253 0.55 -0.106 -0.09 0.196 -0.099 -0.084 0.184 13 C 13 0.6785 0.5833 0.4467 -0.6319 0.7734 -0.0502 -0.3747 -0.2482 0.8933 -0.0012 -0.0011 0.0023 -0.156 -0.151 0.307 -0.056 -0.054 0.11 -0.052 -0.05 0.102 14 C 13 -0.1805 0.9041 0.3873 0.9834 0.1742 0.0515 0.0209 -0.3901 0.9205 -0.0022 -0.0019 0.0042 -1.2 -1.033 2.233 -0.428 -0.369 0.797 -0.4 -0.345 0.745 15 H 1 -0.2341 0.9245 0.3009 0.8958 0.0848 0.4363 -0.3778 -0.3717 0.848 -7.0E-4 -7.0E-4 0.0015 -0.393 -0.383 0.775 -0.14 -0.137 0.277 -0.131 -0.128 0.259 16 H 1 0.798 -0.5494 0.2476 0.5555 0.8299 0.0508 -0.2335 0.097 0.9675 -0.0029 -0.0027 0.0057 -0.114 -0.106 0.22 -0.041 -0.038 0.078 -0.038 -0.035 0.073 17 N 14 0.8276 0.1415 0.5432 -0.1343 0.9895 -0.0531 -0.5451 -0.029 0.8379 -0.0011 -9.0E-4 0.0021 -0.044 -0.036 0.08 -0.016 -0.013 0.029 -0.015 -0.012 0.027 18 N 14 0.7387 -0.3921 0.5483 0.3116 0.9199 0.2379 -0.5976 -0.0049 0.8017 -7.0E-4 -7.0E-4 0.0014 -0.367 -0.359 0.726 -0.131 -0.128 0.259 -0.122 -0.12 0.242 19 H 1 0.3519 -0.6579 0.6658 0.7493 0.6243 0.2209 -0.561 0.4212 0.7127 -6.0E-4 -6.0E-4 0.0013 -0.345 -0.331 0.676 -0.123 -0.118 0.241 -0.115 -0.111 0.226 20 H 1 0.3257 -0.137 0.9355 0.478 0.8775 -0.0379 0.8157 -0.4595 -0.3513 -0.0016 -0.0014 0.003 -0.174 -0.149 0.323 -0.062 -0.053 0.115 -0.058 -0.05 0.108 21 I 127 0.9748 -0.1859 0.1234 0.2113 0.9469 -0.2425 -0.0718 0.2624 0.9623 -0.005 -0.0038 0.0088 -2.648 -2.022 4.67 -0.945 -0.721 1.666 -0.883 -0.674 1.558 22 H 1 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3.51778 3.52374 3.52587 3.53107 3.54385 3.55828 3.56558 3.57649 3.58175 3.59010 3.59382 3.59727 3.60652 3.61355 3.61709 3.62079 3.63042 3.64110 3.64276 3.65256 3.66019 3.66766 3.68189 3.68572 3.69926 3.70617 3.71241 3.72924 3.73503 3.73789 3.74693 3.75691 3.76235 3.77433 3.78290 3.79175 3.79683 3.80001 3.82001 3.82848 3.83299 3.83903 3.84500 3.84708 3.85546 3.86015 3.86105 3.87291 3.87671 3.88919 3.90095 3.90842 3.91519 3.91866 3.92395 3.92708 3.93823 3.93980 3.94464 3.94737 3.96142 3.96819 3.97883 3.99139 4.00540 4.00954 4.02049 4.03343 4.04420 4.05211 4.05775 4.06719 4.08038 4.08721 4.09072 4.10775 4.12424 4.13546 4.15233 4.16115 4.17290 4.18371 4.19541 4.20190 4.20401 4.21242 4.21670 4.24446 4.25209 4.26194 4.26883 4.27370 4.28725 4.28997 4.29468 4.30179 4.31179 4.31516 4.32674 4.32982 4.33893 4.34283 4.34553 4.35841 4.36053 4.36616 4.37667 4.38180 4.38461 4.39595 4.40062 4.41378 4.41771 4.42055 4.42340 4.43045 4.44318 4.45602 4.46628 4.47536 4.47785 4.49186 4.51448 4.53413 4.54289 4.55585 4.56156 4.58533 4.60376 4.61858 4.63767 4.63931 4.65301 4.66144 4.67753 4.67979 4.68784 4.69785 4.72388 4.73115 4.73419 4.74019 4.74765 4.77109 4.77966 4.78850 4.79367 4.79580 4.81078 4.81771 4.82761 4.83198 4.83831 4.83923 4.84510 4.85710 4.86208 4.87640 4.88326 4.89177 4.90428 4.92587 4.93305 4.94236 4.95134 4.96875 4.97259 4.98344 5.03729 5.04325 5.05259 5.06786 5.07711 5.08196 5.09036 5.09389 5.11828 5.14094 5.15056 5.16510 5.18418 5.20435 5.23578 5.26401 5.27292 5.29274 5.30579 5.33939 5.34950 5.36513 5.38140 5.39858 5.40262 5.41368 5.41858 5.42790 5.44774 5.46321 5.47688 5.48947 5.50232 5.51587 5.52713 5.54562 5.57103 5.58689 5.59924 5.62292 5.65047 5.67357 5.69704 5.72100 5.76806 5.77776 5.77948 5.79037 5.80255 5.82515 5.83966 5.89132 5.96229 6.01747 6.02640 6.06542 6.12180 6.17578 6.26411 6.26853 6.36545 6.49427 6.65034 6.66594 6.75403 6.92675 7.01868 15.53690 22.62119 22.90286 22.99884 23.04172 23.17053 23.19392 23.25387 23.27481 23.29091 23.30592 23.37857 23.45959 23.65518 23.95350 24.04389 33.03482 33.10508 34.88567 34.91030 35.08744 43.09309 119.81661 2-A. 4.2622 -5.3802 3.7630 7.8276 -132.9277 -118.0555 -130.5070 3.2268 -3.1397 -14.6422 -5.7643 9.1079 -3.3436 3.2268 -3.1397 -14.6422 -81.3668 -67.3476 -15.8509 -20.8997 -24.8857 22.6205 -61.8617 -22.8534 1.5671 18.7295 -3239.0390 -2904.2226 -1610.9212 6.5203 138.9982 7.1244 -195.4155 109.0309 -103.7693 -954.7428 -801.7077 -732.4263 -36.6161 -8.4365 56.1659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1012.7609181 S2=0.760861 S2-1=0. S2A=0.750065 RMSD=5.227e-09 Dipole=-0.2282759,2.6628226,-1.5301616 Quadrupole=2.9841991,-1.1744405,-1.8097586,-5.2950355,9.4700256,-6.3570505 PG=C01 [X(C15H15B1I1N2)] 0 2.2557776188 -1.7444019485 0.4222518001 0 3.0556847894 -1.0453182142 -0.481765515 0 2.4514572704 -0.3812388967 -1.5487437599 0 1.0647363169 -0.4171027146 -1.6965155896 0 0.2318266246 -1.0992689886 -0.7902052497 0 0.8692204613 -1.7658269538 0.2674875928 0 2.7150269958 -2.2769417925 1.2588623007 0 3.063325669 0.1613840916 -2.2740407343 0 0.6217206645 0.1008838886 -2.5541613637 0 0.26129351 -2.3116201025 0.9935306769 0 -1.3593594074 -1.1156404289 -1.0503511078 0 -1.9369808051 0.3374735467 -1.4231709451 0 -2.2621452321 2.5546406934 -1.5447794557 0 -3.3160524286 1.9539785744 -2.1581357393 0 -2.032078159 3.6011472398 -1.3755300015 0 -4.194501187 2.3723115582 -2.6382133496 0 -1.435564794 1.5409800936 -1.1164654452 0 -3.0804311486 0.5979285358 -2.0783560256 0 -3.6935990154 -0.1417766792 -2.3999568495 0 -1.7121798136 -1.905034378 -1.9116831488 0 -2.6154138495 -1.6627386289 0.8132927914 0 -0.5667015168 1.6564431642 -0.5945958001 0 1.1856156474 2.9192998204 0.627691544 0 1.0036204215 1.659340544 1.2071111952 0 -0.1255037071 1.4034782394 2.0006477709 0 -1.0056912081 2.4485954456 2.1734910095 0 -0.8770762451 3.7100554733 1.6324543282 0 0.2544582911 3.9417941419 0.8358447315 0 2.06521399 3.1012946664 0.0067830793 0 1.7272075234 0.8613075643 1.0251745133 0 -0.2995311748 0.4113098408 2.4238566694 0 -1.6122252748 4.4990475013 1.8109534976 0 0.4103345401 4.9257114455 0.3852263803 0 4.1411451326 -1.024001813 -0.3596917107