Gaussian 16 GINC-NODE9 FAZA peonidin optimizacion minimo ES64L-G16RevA.03 19-May-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 78 78 373 (5D, 7F) def2SVP 99 99 C1[X(C16H13O6)] C1[X(C16H13O6)] RwB97XD def2SVP FOpt #wb97xd/def2svp SCF=tight Integral(UltraFineGrid) #POP=NONE OPT=(calcFC) #P IOP(6/7=3) GFINPUT scrf=(solvent=dichloromethane) 288.1675999999999 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;32;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.4686;1.2384,0,2.1216;2.5077,0,1.3223;2.4565,0,-.0117;1.1297,0,-.7113;-1.1847,0,2.2145;-1.1311,0,3.6135;.1073,0,4.2665;1.292,0,3.5206;-2.2988,0,4.3488;.1648,0,5.7654;3.4807,0,1.8354;1.0875,0,-1.8105;-2.148,0,1.7066;3.6243,0,-.747;-1.2207,0,-.6437;1.4032,0,6.4184;1.4569,0,7.8174;.2722,0,8.5634;-.9662,0,7.9104;-1.0199,0,6.5114;2.3247,0,5.8382;2.4201,0,8.3254;.3251,0,9.9423;-2.134,0,8.6456;-1.9832,0,6.0034;3.4157,0,-1.6707;-1.0835,0,-1.5807;-3.0417,0,3.7615;-.555,0,10.292;-2.5233,1.3011,8.8908;-3.4287,1.3011,9.4609;-1.7559,1.8055,9.44;-2.687,1.8055,7.9614; g16 Output=peonidin.log mem=28000Mb nproc=16 Chk=peonidin.chk #wb97xd/def2svp SCF=tight Integral(UltraFineGrid) #POP=NONE OPT=(calcF 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=9,74=-58,75=-5,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=9,74=-58,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=9/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 peonidin optimizacion minimo Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 11 12 12 16 17 18 18 19 19 20 20 21 21 22 25 26 32 32 32 2 6 17 3 7 4 10 5 13 6 16 14 8 15 9 11 10 12 30 18 22 28 29 19 23 20 24 21 25 22 26 27 31 32 33 34 35 1.4686 1.335 1.38 1.4 1.4 1.5 1.4 1.335 1.1 1.5 1.38 1.1 1.4 1.089 1.4 1.38 1.4 1.5 0.947 1.4 1.4 0.947 0.947 1.4 1.089 1.4 1.089 1.4 1.38 1.4 1.38 1.089 0.947 1.38 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 8 7 7 9 8 8 10 3 8 9 9 18 5 1 12 12 19 18 18 20 19 19 21 20 20 22 12 12 21 20 21 26 26 26 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 26 32 32 32 32 32 32 6 17 17 3 7 7 4 10 10 5 13 13 6 16 16 5 14 14 8 15 15 9 11 11 10 12 12 9 30 18 22 22 28 29 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 31 32 33 34 35 34 35 35 122.1967 117.8033 120.0 117.8033 122.1967 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 120.0 120.0 120.0 109.4712 109.4712 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4711 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 17 17 2 2 17 17 2 6 1 1 7 7 1 1 3 3 2 2 10 10 2 4 3 3 13 13 4 4 16 16 4 6 2 2 15 15 7 7 11 11 7 9 8 12 8 8 10 10 9 9 22 22 9 9 18 18 12 12 23 23 18 18 24 24 19 19 25 25 19 21 20 20 26 26 20 22 21 21 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 2 2 2 2 6 6 6 6 17 17 3 3 3 3 7 7 7 7 4 4 4 4 10 10 5 5 5 5 6 6 6 6 16 16 8 8 8 8 9 9 9 9 11 11 10 10 12 12 12 12 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 25 25 22 22 22 22 26 26 32 32 32 3 7 3 7 5 14 5 14 29 29 4 10 4 10 8 15 8 15 5 13 5 13 9 9 6 16 6 16 1 14 1 14 28 28 9 11 9 11 10 12 10 12 30 30 3 3 18 22 18 22 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 31 31 12 27 12 27 32 32 33 34 35 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 90.0 -90.0 180.0 -60.0 60.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 395 A 373 A 641 395 1699.9180963745 35 1.00e+00 60 F Berny optimization. local minimum Step number 25 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00368 0.00533 0.00569 0.00739 0.01065 0.01103 0.01229 0.01304 0.01357 0.01392 0.01473 0.01542 0.01708 0.01865 0.01909 0.01937 0.02021 0.02166 0.02381 0.02567 0.02706 0.02776 0.02861 0.02958 0.03135 0.03233 0.03351 0.03425 0.04426 0.08814 0.08841 0.10129 0.10792 0.11480 0.11526 0.11708 0.12090 0.14610 0.15300 0.15561 0.15798 0.15915 0.16520 0.16726 0.17343 0.17612 0.18173 0.18334 0.18670 0.18995 0.19546 0.19864 0.20006 0.20878 0.21195 0.21479 0.22526 0.23212 0.23824 0.24697 0.26108 0.27077 0.27572 0.28664 0.32740 0.32762 0.35031 0.35097 0.36324 0.36820 0.37171 0.37246 0.37409 0.38312 0.38583 0.39521 0.39767 0.40371 0.40644 0.41159 0.42380 0.44057 0.44720 0.45487 0.46086 0.46983 0.47570 0.48736 0.51708 0.53303 0.56117 0.59659 0.60823 0.61259 0.61335 0.61592 0.63757 0.78825 -3.99474514e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.70083 2.60841 2.51665 2.66349 2.65013 2.61957 2.53935 2.63639 2.05681 2.67634 2.51375 2.06443 2.61762 2.06477 2.67785 2.53356 2.50538 2.73785 1.82263 2.66320 2.68075 1.82348 1.82418 2.61899 2.05787 2.63515 2.06083 2.67904 2.51222 2.60904 2.54818 2.05076 1.83372 2.66657 2.06955 2.08233 2.08225 2.08613 2.02576 2.17129 2.05502 2.16750 2.06065 2.15731 2.06021 2.06566 2.04554 2.12032 2.11732 2.11821 2.04719 2.11779 2.10414 2.09162 2.08743 2.11729 2.07707 2.08880 2.06929 2.14460 2.06923 2.05894 2.23995 1.98420 2.19997 1.93793 2.07193 2.13423 2.07700 1.94468 1.94665 2.10963 2.09501 2.07851 2.09537 2.11371 2.07411 2.08842 2.10892 2.08585 2.10333 1.97780 2.20206 2.09257 2.09506 2.09550 1.88684 2.08124 1.86051 1.93819 1.93891 1.90753 1.90757 1.91022 -0.00470 3.14094 3.13618 -0.00136 0.00346 -3.13823 -3.13736 0.00413 -3.12614 0.01471 0.00227 3.14158 3.14006 -0.00381 3.13926 0.00479 0.00173 -3.13274 0.00147 3.14070 -3.13783 0.00140 0.00517 -3.13858 -0.00285 3.13847 3.14109 -0.00077 0.00041 -3.14108 -3.14090 0.00079 -3.13921 0.00211 -0.00052 -3.12991 3.13390 0.00451 0.00142 -3.12440 3.13134 0.00552 0.01663 -3.11276 -0.00393 3.12415 2.96364 -0.18660 -0.16275 2.97020 3.14029 -0.01058 0.00706 3.13936 -3.13166 -0.00126 0.00126 3.13167 -0.00822 3.13229 -3.14062 -0.00010 0.00112 -3.13980 -3.13941 0.00285 0.00719 -3.13457 -3.13507 0.00636 3.13969 -0.00123 -0.00830 -3.13870 3.13349 0.00308 3.13292 -0.00885 -3.13861 -1.06241 1.06794 -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 -0.00001 0.00001 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 0.00001 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 -0.00001 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 -0.00001 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 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00004 -0.00008 -0.00003 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 -0.00006 0.00004 0.00006 0.00008 0.00009 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00005 0.00003 0.00004 0.00002 0.00003 -0.00009 -0.00006 -0.00009 -0.00006 0.00014 0.00014 0.00011 0.00011 -0.00002 0.00001 -0.00007 -0.00007 -0.00014 -0.00017 -0.00014 -0.00016 -0.00003 -0.00002 -0.00000 0.00001 0.00008 0.00009 0.00005 0.00007 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00005 0.00005 0.00005 -0.00011 -0.00012 -0.00007 -0.00008 -0.00008 -0.00009 -0.00031 -0.00030 0.00022 0.00022 0.00022 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 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0.00001 0.00001 0.00001 0.00001 0.00019 0.00019 0.00005 0.00005 0.00008 0.00008 -0.00000 -0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00004 0.00008 0.00008 -0.00007 -0.00007 -0.00007 -0.00007 0.00011 0.00007 0.00011 0.00007 0.00012 0.00012 -0.00007 -0.00003 -0.00011 -0.00011 -0.00015 -0.00015 0.00001 0.00001 0.00001 0.00001 0.00006 0.00002 0.00006 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00007 0.00006 0.00007 0.00007 -0.00006 -0.00006 -0.00010 -0.00007 -0.00009 -0.00006 -0.00045 -0.00046 0.00028 0.00028 0.00028 2.70083 2.60841 2.51665 2.66349 2.65012 2.61955 2.53935 2.63640 2.05681 2.67634 2.51374 2.06444 2.61762 2.06477 2.67785 2.53357 2.50537 2.73787 1.82262 2.66321 2.68074 1.82348 1.82418 2.61898 2.05788 2.63516 2.06083 2.67902 2.51222 2.60904 2.54819 2.05076 1.83372 2.66658 2.06955 2.08231 2.08223 2.08613 2.02576 2.17129 2.05503 2.16750 2.06065 2.15731 2.06021 2.06566 2.04554 2.12032 2.11732 2.11821 2.04718 2.11779 2.10413 2.09163 2.08742 2.11729 2.07708 2.08880 2.06930 2.14458 2.06925 2.05894 2.23995 1.98421 2.19998 1.93792 2.07193 2.13423 2.07699 1.94468 1.94665 2.10964 2.09501 2.07850 2.09537 2.11370 2.07411 2.08842 2.10892 2.08585 2.10333 1.97778 2.20207 2.09257 2.09507 2.09549 1.88683 2.08126 1.86051 1.93819 1.93894 1.90753 1.90755 1.91020 -0.00475 3.14086 3.13613 -0.00144 0.00347 -3.13823 -3.13735 0.00414 -3.12594 0.01490 0.00232 -3.14155 3.14014 -0.00373 3.13926 0.00479 0.00170 -3.13277 0.00146 3.14068 -3.13784 0.00137 0.00514 -3.13861 -0.00289 3.13844 3.14107 -0.00078 0.00045 -3.14104 -3.14087 0.00083 -3.13913 0.00220 -0.00059 -3.12998 3.13383 0.00444 0.00153 -3.12433 3.13146 0.00559 0.01674 -3.11265 -0.00400 3.12413 2.96353 -0.18671 -0.16290 2.97005 3.14031 -0.01057 0.00707 3.13938 -3.13160 -0.00123 0.00132 3.13169 -0.00827 3.13227 -3.14066 -0.00012 0.00113 -3.13980 -3.13944 0.00283 0.00726 -3.13451 -3.13499 0.00642 3.13964 -0.00129 -0.00840 -3.13877 3.13339 0.00303 3.13247 -0.00931 -3.13832 -1.06213 1.06822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001587 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.045143e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 11 12 12 16 17 18 18 19 19 20 20 21 21 22 25 26 32 32 32 2 6 17 3 7 4 10 5 13 6 16 14 8 15 9 11 10 12 30 18 22 28 29 19 23 20 24 21 25 22 26 27 31 32 33 34 35 1.4292 1.3803 1.3318 1.4095 1.4024 1.3862 1.3438 1.3951 1.0884 1.4163 1.3302 1.0925 1.3852 1.0926 1.4171 1.3407 1.3258 1.4488 0.9645 1.4093 1.4186 0.9649 0.9653 1.3859 1.089 1.3945 1.0905 1.4177 1.3294 1.3806 1.3484 1.0852 0.9704 1.4111 1.0952 1.1019 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 8 7 7 9 8 8 10 3 8 9 9 18 5 1 12 12 19 18 18 20 19 19 21 20 20 22 12 12 21 20 21 26 26 26 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 26 32 32 32 32 32 32 6 17 17 3 7 7 4 10 10 5 13 13 6 16 16 5 14 14 8 15 15 9 11 11 10 12 12 9 30 18 22 22 28 29 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 31 32 33 34 35 34 35 35 119.5267 116.0677 124.4056 117.7441 124.1888 118.0667 123.605 118.0413 118.3536 117.2009 121.4853 121.3137 121.3646 117.2952 121.3402 120.5582 119.8411 119.6007 121.3117 119.0075 119.6796 118.5616 122.8766 118.5582 117.9688 128.3395 113.6863 126.0493 111.0351 118.7126 122.2821 119.0034 111.4219 111.5347 120.873 120.0352 119.0896 120.0559 121.1066 118.8375 119.6578 120.832 119.5102 120.5117 113.3195 126.1688 119.8952 120.0381 120.0636 108.1081 119.2464 106.5991 111.05 111.0914 109.2936 109.2957 109.4476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 2 2 17 17 2 6 1 1 7 7 1 1 3 3 2 2 10 10 2 4 3 3 13 13 4 4 16 16 4 6 2 2 15 15 7 7 11 11 7 9 8 12 8 8 10 10 9 9 22 22 9 9 18 18 12 12 23 23 18 18 24 24 19 19 25 25 19 21 20 20 26 26 20 22 21 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 26 26 2 2 2 2 6 6 6 6 17 17 3 3 3 3 7 7 7 7 4 4 4 4 10 10 5 5 5 5 6 6 6 6 16 16 8 8 8 8 9 9 9 9 11 11 10 10 12 12 12 12 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 25 25 22 22 22 22 26 26 32 32 3 7 3 7 5 14 5 14 29 29 4 10 4 10 8 15 8 15 5 13 5 13 9 9 6 16 6 16 1 14 1 14 28 28 9 11 9 11 10 12 10 12 30 30 3 3 18 22 18 22 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 31 31 12 27 12 27 32 32 33 34 -0.2694 179.9627 179.6899 -0.078 0.198 -179.8075 -179.7576 0.2368 -179.1144 0.8427 0.13 -180.0009 179.9124 -0.2185 179.8665 0.2747 0.0993 -179.4925 0.0841 179.949 -179.7847 0.0803 0.2965 -179.8274 -0.1635 179.8211 179.9714 -0.044 0.0238 -179.9707 -179.9602 0.0453 -179.8635 0.1211 -0.03 -179.3307 179.5591 0.2584 0.0814 -179.0151 179.4128 0.3163 0.9526 -178.3481 -0.2254 179.0008 169.8039 -10.6914 -9.3247 170.18 179.9256 -0.6065 0.4044 179.8723 -179.4311 -0.072 0.0723 179.4314 -0.4712 179.4669 -179.9441 -0.0059 0.0644 -179.8971 -179.8751 0.1634 0.4119 -179.5977 -179.6261 0.3643 179.8912 -0.0703 -0.4755 -179.8344 179.5355 0.1766 179.5032 -0.5071 -179.8288 -60.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;32;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.4686;1.2384,0,2.1216;2.5077,0,1.3223;2.4565,0,-.0117;1.1297,0,-.7113;-1.1847,0,2.2145;-1.1311,0,3.6135;.1073,0,4.2665;1.292,0,3.5206;-2.2988,0,4.3488;.1648,0,5.7654;3.4807,0,1.8354;1.0875,0,-1.8105;-2.148,0,1.7066;3.6243,0,-.747;-1.2207,0,-.6437;1.4032,0,6.4184;1.4569,0,7.8174;.2721,0,8.5634;-.9662,0,7.9104;-1.0199,0,6.5114;2.3247,0,5.8382;2.4201,0,8.3254;.325,0,9.9423;-2.134,0,8.6457;-1.9832,0,6.0034;3.4157,0,-1.6707;-1.0835,0,-1.5807;-3.0417,0,3.7615;-.555,0,10.292;-2.5233,1.3011,8.8908;-3.4287,1.3011,9.4609;-1.756,1.8055,9.44;-2.687,1.8055,7.9614; 0.000000 1.468579 0.000000 2.456567 1.400000 0.000000 2.835000 2.511972 1.500001 0.000000 2.456568 2.868053 2.456568 1.335000 0.000000 1.335000 2.455244 2.834999 2.456567 1.499999 0.000000 2.511518 1.400000 2.424871 3.798684 4.267871 3.730580 0.000000 3.786386 2.424871 2.800000 4.300000 5.100267 4.880084 1.400000 0.000000 4.267872 2.800001 2.424871 3.798684 4.880751 5.081754 2.424872 1.400001 0.000000 3.750164 2.424872 1.400001 2.511972 3.719238 4.235000 2.800001 2.424872 1.400000 0.000000 4.919027 3.685159 4.180000 5.680000 6.451932 6.112276 2.407571 1.380000 2.407572 3.685160 0.000000 5.767775 4.300000 3.798684 5.022947 6.215040 6.548222 3.798684 2.511972 1.499999 2.511971 2.841901 0.000000 3.935000 3.500000 2.260531 1.099999 2.112043 3.466009 4.680812 4.942671 4.158124 2.762245 6.302412 5.141983 0.000000 2.112043 3.454739 3.935000 3.439727 2.260530 1.100000 4.622145 5.860224 6.155585 5.335001 7.028864 7.631921 4.361218 0.000000 2.743413 2.161138 3.411703 4.671533 4.914685 4.073037 1.088999 2.161137 3.411703 3.889000 2.646525 4.671532 5.630187 4.778989 0.000000 3.700504 4.247874 3.731143 2.351367 1.380001 2.494875 5.647781 6.451932 6.124086 4.863274 7.813510 7.374241 2.586393 2.750709 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basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 1.00D-01 9.93D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 2.49D-02 3.74D-02. 102 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 8.52D-04 4.98D-03. 102 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 9.60D-06 3.41D-04. 102 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 8.08D-08 2.95D-05. 102 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 4.90D-10 2.64D-06. 97 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 2.23D-12 1.51D-07. 53 vectors produced by pass 7 Test12= 2.30D-14 1.00D-09 XBig12= 8.36D-15 8.16D-09. 5 vectors produced by pass 8 Test12= 2.30D-14 1.00D-09 XBig12= 2.69D-16 1.31D-09. 5 vectors produced by pass 9 Test12= 2.30D-14 1.00D-09 XBig12= 9.58D-16 3.25D-09. 4 vectors produced by pass 10 Test12= 2.30D-14 1.00D-09 XBig12= 6.00D-16 2.08D-09. 4 vectors produced by pass 11 Test12= 2.30D-14 1.00D-09 XBig12= 2.92D-16 1.60D-09. 1 vectors produced by pass 12 Test12= 2.30D-14 1.00D-09 XBig12= 1.38D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 781 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 6 6 6 6 6 6 6 6 8 8 6 1 1 1 8 8 6 6 6 6 6 1 1 8 8 1 1 1 1 1 6 1 1 1 -0.047118830 -0.000062211 0.000807174 -0.005893079 -0.000001863 -0.016936225 0.049055603 0.000019325 -0.001588893 -0.028278138 0.000029360 0.087314959 -0.017369251 0.000027827 -0.077914615 0.066215777 0.000076494 0.002168289 0.008867491 0.000045157 0.012851018 -0.026210875 0.000004607 -0.012146389 0.024108770 -0.000258311 0.012630293 -0.048890547 -0.000005486 -0.015907905 0.033830368 0.000165561 -0.026662236 0.013994120 0.000004993 -0.039974295 -0.007586628 -0.000016212 -0.000434058 0.002748937 0.000046747 0.005788798 -0.001177690 -0.000113039 -0.002288153 -0.030822501 0.000020231 0.042802017 0.018195263 0.000019565 0.047163716 0.004406100 0.000147097 0.017985054 0.001422552 -0.000526517 -0.014285069 -0.001147544 0.000548343 0.037971752 -0.008843616 -0.009184813 -0.017956142 -0.002971061 0.000245806 0.027612349 0.001509735 0.000000314 0.000357094 -0.000069422 -0.000119897 0.002167550 0.024495919 0.001281118 -0.041469918 0.024642792 -0.025713221 -0.009294130 0.006555360 -0.000259593 0.016612558 -0.003498942 -0.000005077 -0.019350300 0.002164792 -0.000126898 -0.018622876 -0.016470830 0.000005473 -0.012688349 -0.020875184 -0.002883659 0.005237000 -0.006668625 0.005786401 0.002554033 -0.016639317 -0.001395580 0.010705111 0.013582949 0.016888179 0.012564579 -0.005264447 0.015309780 -0.017773791 0.087314959 0.021440533 7 -1067.57592767 PT66821S 2021-05-19T03:54:57.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1067.5759277 5.225E-9 5.244E-6 C01 [X(C16H13O6)] -1.0879259 -3.5214032 1.7493678 0.000002790 -0.000001803 0.000000009 0.000000636 -0.000002244 0.000000458 0.000003615 0.000003975 -0.000001727 -0.000002000 0.000007139 0.000010048 0.000002496 0.000005803 -0.000005848 -0.000000059 0.000002753 0.000000720 0.000000302 -0.000003275 -0.000000200 0.000008296 -0.000007008 -0.000000944 0.000006236 -0.000007312 -0.000005869 -0.000006364 0.000005946 0.000001753 -0.000006086 -0.000004645 -0.000003979 -0.000006570 0.000005956 0.000002382 0.000001373 0.000010621 0.000000936 0.000003385 0.000000645 -0.000000773 0.000000692 -0.000010080 -0.000000058 0.000002371 0.000010500 0.000000726 0.000001445 -0.000006474 -0.000001244 0.000003513 0.000004593 0.000006249 0.000002035 0.000007055 -0.000003054 -0.000009076 0.000009353 0.000002657 0.000008711 -0.000001894 -0.000004203 0.000003296 -0.000007844 0.000000298 0.000002550 0.000009211 0.000001732 0.000001852 0.000011189 0.000000512 -0.000005139 0.000004482 0.000000306 0.000002417 -0.000003178 0.000004988 -0.000002670 -0.000006898 0.000000098 0.000002596 0.000011028 0.000001830 0.000001385 -0.000008049 0.000001499 0.000000082 -0.000012052 -0.000001600 0.000000853 0.000002755 -0.000001573 -0.000007716 -0.000006698 -0.000005650 -0.000005759 -0.000008264 -0.000001956 -0.000009708 -0.000012647 0.000000109 -0.000001777 -0.000002640 0.000001368 288.1675999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;32;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0038,.0597,.0571;-.0901,.0879,1.483;1.1074,.0011,2.2213;2.3611,-.1067,1.6398;2.418,-.1269,.246;1.2435,-.0442,-.541;-1.2959,.1915,2.1914;-1.3179,.2108,3.5763;-.088,.1224,4.2747;1.026,.027,3.5623;-2.4528,.2957,4.2851;.1331,.1035,5.7064;3.2643,-.1708,2.2438;1.3215,-.063,-1.6305;-2.2341,.2513,1.6346;3.6205,-.2266,-.3141;-1.148,.1374,-.6069;1.4203,-.2078,6.1885;1.6821,-.2372,7.5492;.6685,.0528,8.4619;-.6288,.3759,7.9903;-.8973,.397,6.6361;2.2232,-.4378,5.4898;2.6745,-.486,7.9267;.9031,.0312,9.7703;-1.5056,.6416,8.9796;-1.8923,.6479,6.283;3.5614,-.2307,-1.2772;-1.0099,.0989,-1.5615;-3.2223,.3246,3.7043;.0789,.2603,10.2283;-2.833,.9887,8.6497;-3.3558,1.1612,9.5964;-2.8626,1.9091,8.0445;-3.3316,.1731,8.1018; Gaussian 16 GINC-NODE9 FAZA peonidin frequency and population ES64L-G16RevA.03 19-May-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 99 C1[X(C16H13O6)] RwB97XD Gen Freq #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7=3) pop=full geom=check guess=read #freq=NoRaman scrf=(solvent=dichloromethane) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;32;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0038,.0597,.0571;-.0901,.0879,1.483;1.1074,.0011,2.2213;2.3611,-.1067,1.6398;2.418,-.1269,.246;1.2435,-.0442,-.541;-1.2959,.1915,2.1914;-1.3179,.2108,3.5763;-.0881,.1224,4.2747;1.026,.027,3.5623;-2.4528,.2957,4.2851;.1331,.1035,5.7064;3.2643,-.1708,2.2438;1.3215,-.063,-1.6305;-2.2341,.2513,1.6346;3.6205,-.2266,-.3141;-1.148,.1374,-.6069;1.4203,-.2078,6.1885;1.6821,-.2372,7.5492;.6685,.0528,8.4619;-.6288,.3759,7.9903;-.8973,.397,6.6361;2.2232,-.4378,5.4898;2.6745,-.486,7.9267;.9031,.0312,9.7703;-1.5056,.6416,8.9796;-1.8923,.6479,6.283;3.5614,-.2307,-1.2772;-1.0099,.0989,-1.5615;-3.2223,.3246,3.7043;.0789,.2603,10.2283;-2.8329,.9887,8.6497;-3.3558,1.1612,9.5964;-2.8626,1.9091,8.0445;-3.3316,.1731,8.1018; mem=28000Mb nproc=16 Chk=peonidin.chk #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7= 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,24=10,25=1,30=1,67=1,70=2201,71=2,72=9,74=-58,75=-5,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=9,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=3,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 peonidin frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "peonidin.chk" Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 11 12 12 16 17 18 18 19 19 20 20 21 21 22 25 26 32 32 32 2 6 17 3 7 4 10 5 13 6 16 14 8 15 9 11 10 12 30 18 22 28 29 19 23 20 24 21 25 22 26 27 31 32 33 34 35 1.4292 1.3803 1.3318 1.4095 1.4024 1.3862 1.3438 1.3951 1.0884 1.4163 1.3302 1.0925 1.3852 1.0926 1.4171 1.3407 1.3258 1.4488 0.9645 1.4093 1.4186 0.9649 0.9653 1.3859 1.089 1.3945 1.0905 1.4177 1.3294 1.3806 1.3484 1.0852 0.9704 1.4111 1.0952 1.1019 1.1019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 8 7 7 9 8 8 10 3 8 9 9 18 5 1 12 12 19 18 18 20 19 19 21 20 20 22 12 12 21 20 21 26 26 26 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 26 32 32 32 32 32 32 6 17 17 3 7 7 4 10 10 5 13 13 6 16 16 5 14 14 8 15 15 9 11 11 10 12 12 9 30 18 22 22 28 29 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 31 32 33 34 35 34 35 35 119.5267 116.0677 124.4056 117.7441 124.1888 118.0667 123.605 118.0413 118.3536 117.2009 121.4853 121.3137 121.3646 117.2952 121.3402 120.5582 119.8411 119.6007 121.3117 119.0075 119.6796 118.5616 122.8766 118.5582 117.9688 128.3395 113.6863 126.0493 111.0351 118.7126 122.2821 119.0034 111.4219 111.5347 120.873 120.0352 119.0896 120.0559 121.1066 118.8375 119.6578 120.832 119.5102 120.5117 113.3195 126.1688 119.8952 120.0381 120.0636 108.1081 119.2464 106.5991 111.05 111.0914 109.2936 109.2957 109.4476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 17 17 2 2 17 17 2 6 1 1 7 7 1 1 3 3 2 2 10 10 2 4 3 3 13 13 4 4 16 16 4 6 2 2 15 15 7 7 11 11 7 9 8 12 8 8 10 10 9 9 22 22 9 9 18 18 12 12 23 23 18 18 24 24 19 19 25 25 19 21 20 20 26 26 20 22 21 21 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 2 2 2 2 6 6 6 6 17 17 3 3 3 3 7 7 7 7 4 4 4 4 10 10 5 5 5 5 6 6 6 6 16 16 8 8 8 8 9 9 9 9 11 11 10 10 12 12 12 12 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 25 25 22 22 22 22 26 26 32 32 32 3 7 3 7 5 14 5 14 29 29 4 10 4 10 8 15 8 15 5 13 5 13 9 9 6 16 6 16 1 14 1 14 28 28 9 11 9 11 10 12 10 12 30 30 3 3 18 22 18 22 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 31 31 12 27 12 27 32 32 33 34 35 -0.2694 179.9627 179.6899 -0.078 0.198 -179.8075 -179.7576 0.2368 -179.1144 0.8427 0.13 179.9991 179.9124 -0.2185 179.8665 0.2747 0.0993 -179.4925 0.0841 179.949 -179.7847 0.0803 0.2965 -179.8274 -0.1635 179.8211 179.9714 -0.044 0.0238 -179.9707 -179.9602 0.0453 -179.8635 0.1211 -0.03 -179.3307 179.5591 0.2584 0.0814 -179.0151 179.4128 0.3163 0.9526 -178.3481 -0.2254 179.0008 169.8039 -10.6914 -9.3247 170.18 179.9256 -0.6065 0.4044 179.8723 -179.4311 -0.072 0.0723 179.4314 -0.4712 179.4669 -179.9441 -0.0059 0.0644 -179.8971 -179.8751 0.1634 0.4119 -179.5977 -179.6261 0.3643 179.8912 -0.0703 -0.4755 -179.8344 179.5355 0.1766 179.5032 -0.5071 -179.8288 -60.8716 61.1884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00360 0.00440 0.00831 0.00964 0.01063 0.01302 0.01359 0.01453 0.01544 0.01597 0.01619 0.01674 0.01794 0.01868 0.01876 0.01956 0.02044 0.02070 0.02267 0.02460 0.02533 0.02655 0.02755 0.02888 0.03081 0.03309 0.03332 0.03506 0.03622 0.08517 0.08548 0.10230 0.10920 0.11604 0.11866 0.11926 0.12143 0.13391 0.16091 0.16479 0.16895 0.17115 0.17199 0.17655 0.18456 0.18860 0.19085 0.19261 0.19532 0.19804 0.19966 0.20358 0.20418 0.21041 0.22729 0.23066 0.23448 0.23736 0.25609 0.27198 0.30517 0.33370 0.33732 0.33940 0.34173 0.34684 0.35713 0.36379 0.36651 0.36933 0.37363 0.37453 0.37850 0.38286 0.38663 0.39313 0.41066 0.42171 0.43287 0.44518 0.45714 0.46028 0.46672 0.48798 0.49147 0.50923 0.51494 0.51655 0.52508 0.54059 0.54188 0.54217 0.54979 0.55265 0.55373 0.56535 0.57178 0.65608 Angle between quadratic step and forces= 70.49 degrees. 1 2 0.00033581 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.70083 2.60841 2.51665 2.66349 2.65013 2.61957 2.53935 2.63639 2.05681 2.67634 2.51375 2.06443 2.61762 2.06477 2.67785 2.53356 2.50538 2.73785 1.82263 2.66320 2.68075 1.82348 1.82418 2.61899 2.05787 2.63515 2.06083 2.67904 2.51222 2.60904 2.54818 2.05076 1.83372 2.66657 2.06955 2.08233 2.08225 2.08613 2.02576 2.17129 2.05502 2.16750 2.06065 2.15731 2.06021 2.06566 2.04554 2.12032 2.11732 2.11821 2.04719 2.11779 2.10414 2.09162 2.08743 2.11729 2.07707 2.08880 2.06929 2.14460 2.06923 2.05894 2.23995 1.98420 2.19997 1.93793 2.07193 2.13423 2.07700 1.94468 1.94665 2.10963 2.09501 2.07851 2.09537 2.11371 2.07411 2.08842 2.10892 2.08585 2.10333 1.97780 2.20206 2.09257 2.09506 2.09550 1.88684 2.08124 1.86051 1.93819 1.93891 1.90753 1.90757 1.91022 -0.00470 3.14094 3.13618 -0.00136 0.00346 -3.13823 -3.13736 0.00413 -3.12614 0.01471 0.00227 3.14158 3.14006 -0.00381 3.13926 0.00479 0.00173 -3.13274 0.00147 3.14070 -3.13783 0.00140 0.00517 -3.13858 -0.00285 3.13847 3.14109 -0.00077 0.00041 -3.14108 -3.14090 0.00079 -3.13921 0.00211 -0.00052 -3.12991 3.13390 0.00451 0.00142 -3.12440 3.13134 0.00552 0.01663 -3.11276 -0.00393 3.12415 2.96364 -0.18660 -0.16275 2.97020 3.14029 -0.01058 0.00706 3.13936 -3.13166 -0.00126 0.00126 3.13167 -0.00822 3.13229 -3.14062 -0.00010 0.00112 -3.13980 -3.13941 0.00285 0.00719 -3.13457 -3.13507 0.00636 3.13969 -0.00123 -0.00830 -3.13870 3.13349 0.00308 3.13292 -0.00885 -3.13861 -1.06241 1.06794 -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 -0.00001 0.00001 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 0.00001 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 -0.00001 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 -0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00004 -0.00000 -0.00001 -0.00002 -0.00006 -0.00009 -0.00006 -0.00009 0.00001 -0.00000 0.00001 -0.00000 0.00010 0.00009 0.00006 0.00006 0.00009 0.00009 -0.00000 -0.00000 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00005 0.00004 0.00005 0.00008 0.00009 -0.00007 -0.00008 -0.00007 -0.00009 0.00013 0.00007 0.00014 0.00008 0.00018 0.00017 -0.00008 -0.00003 -0.00009 -0.00010 -0.00014 -0.00015 0.00000 0.00001 0.00001 0.00002 0.00008 0.00004 0.00007 0.00004 -0.00004 -0.00002 -0.00005 -0.00003 -0.00000 -0.00001 -0.00003 -0.00003 0.00009 0.00007 0.00009 0.00008 -0.00007 -0.00007 -0.00012 -0.00009 -0.00011 -0.00007 -0.00045 -0.00046 0.00032 0.00032 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00004 -0.00000 -0.00001 -0.00002 -0.00006 -0.00009 -0.00006 -0.00009 0.00001 -0.00000 0.00001 -0.00000 0.00010 0.00009 0.00006 0.00006 0.00009 0.00009 -0.00000 -0.00000 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00005 0.00004 0.00005 0.00008 0.00009 -0.00007 -0.00008 -0.00007 -0.00009 0.00013 0.00007 0.00014 0.00008 0.00018 0.00017 -0.00008 -0.00003 -0.00009 -0.00010 -0.00014 -0.00015 0.00000 0.00001 0.00001 0.00002 0.00008 0.00004 0.00007 0.00004 -0.00004 -0.00002 -0.00005 -0.00003 -0.00000 -0.00001 -0.00003 -0.00003 0.00009 0.00007 0.00009 0.00008 -0.00007 -0.00007 -0.00012 -0.00009 -0.00011 -0.00007 -0.00045 -0.00046 0.00032 0.00032 0.00032 2.70083 2.60841 2.51665 2.66349 2.65012 2.61956 2.53935 2.63640 2.05681 2.67634 2.51374 2.06444 2.61761 2.06477 2.67785 2.53357 2.50537 2.73786 1.82263 2.66321 2.68074 1.82348 1.82418 2.61898 2.05788 2.63516 2.06083 2.67902 2.51222 2.60904 2.54819 2.05076 1.83372 2.66658 2.06955 2.08231 2.08223 2.08613 2.02575 2.17130 2.05503 2.16750 2.06065 2.15731 2.06021 2.06566 2.04554 2.12032 2.11732 2.11822 2.04718 2.11779 2.10413 2.09163 2.08742 2.11729 2.07707 2.08880 2.06930 2.14457 2.06925 2.05894 2.23995 1.98421 2.19998 1.93792 2.07193 2.13424 2.07699 1.94468 1.94665 2.10964 2.09501 2.07850 2.09537 2.11370 2.07411 2.08842 2.10892 2.08585 2.10333 1.97779 2.20207 2.09257 2.09507 2.09549 1.88684 2.08126 1.86051 1.93820 1.93895 1.90753 1.90756 1.91020 -0.00476 3.14085 3.13612 -0.00145 0.00347 -3.13824 -3.13735 0.00413 -3.12604 0.01480 0.00232 -3.14155 3.14015 -0.00372 3.13926 0.00479 0.00169 -3.13277 0.00146 3.14068 -3.13785 0.00137 0.00514 -3.13861 -0.00289 3.13843 3.14107 -0.00079 0.00046 -3.14103 -3.14086 0.00084 -3.13913 0.00220 -0.00059 -3.12999 3.13382 0.00442 0.00155 -3.12433 3.13148 0.00560 0.01681 -3.11259 -0.00401 3.12412 2.96355 -0.18670 -0.16289 2.97005 3.14030 -0.01057 0.00707 3.13938 -3.13159 -0.00121 0.00133 3.13171 -0.00827 3.13227 -3.14067 -0.00013 0.00112 -3.13981 -3.13944 0.00282 0.00728 -3.13450 -3.13497 0.00644 3.13963 -0.00130 -0.00842 -3.13879 3.13338 0.00301 3.13247 -0.00931 -3.13828 -1.06209 1.06826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001643 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.835857e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 11 12 12 16 17 18 18 19 19 20 20 21 21 22 25 26 32 32 32 2 6 17 3 7 4 10 5 13 6 16 14 8 15 9 11 10 12 30 18 22 28 29 19 23 20 24 21 25 22 26 27 31 32 33 34 35 1.4292 1.3803 1.3318 1.4095 1.4024 1.3862 1.3438 1.3951 1.0884 1.4163 1.3302 1.0925 1.3852 1.0926 1.4171 1.3407 1.3258 1.4488 0.9645 1.4093 1.4186 0.9649 0.9653 1.3859 1.089 1.3945 1.0905 1.4177 1.3294 1.3806 1.3484 1.0852 0.9704 1.4111 1.0952 1.1019 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 8 7 7 9 8 8 10 3 8 9 9 18 5 1 12 12 19 18 18 20 19 19 21 20 20 22 12 12 21 20 21 26 26 26 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 26 32 32 32 32 32 32 6 17 17 3 7 7 4 10 10 5 13 13 6 16 16 5 14 14 8 15 15 9 11 11 10 12 12 9 30 18 22 22 28 29 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 31 32 33 34 35 34 35 35 119.5267 116.0677 124.4056 117.7441 124.1888 118.0667 123.605 118.0413 118.3536 117.2009 121.4853 121.3137 121.3646 117.2952 121.3402 120.5582 119.8411 119.6007 121.3117 119.0075 119.6796 118.5616 122.8766 118.5582 117.9688 128.3395 113.6863 126.0493 111.0351 118.7126 122.2821 119.0034 111.4219 111.5347 120.873 120.0352 119.0896 120.0559 121.1066 118.8375 119.6578 120.832 119.5102 120.5117 113.3195 126.1688 119.8952 120.0381 120.0636 108.1081 119.2464 106.5991 111.05 111.0914 109.2936 109.2957 109.4476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 2 2 17 17 2 6 1 1 7 7 1 1 3 3 2 2 10 10 2 4 3 3 13 13 4 4 16 16 4 6 2 2 15 15 7 7 11 11 7 9 8 12 8 8 10 10 9 9 22 22 9 9 18 18 12 12 23 23 18 18 24 24 19 19 25 25 19 21 20 20 26 26 20 22 21 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 26 26 2 2 2 2 6 6 6 6 17 17 3 3 3 3 7 7 7 7 4 4 4 4 10 10 5 5 5 5 6 6 6 6 16 16 8 8 8 8 9 9 9 9 11 11 10 10 12 12 12 12 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 25 25 22 22 22 22 26 26 32 32 3 7 3 7 5 14 5 14 29 29 4 10 4 10 8 15 8 15 5 13 5 13 9 9 6 16 6 16 1 14 1 14 28 28 9 11 9 11 10 12 10 12 30 30 3 3 18 22 18 22 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 31 31 12 27 12 27 32 32 33 34 -0.2694 179.9627 179.6899 -0.078 0.198 -179.8075 -179.7576 0.2368 -179.1144 0.8427 0.13 -180.0009 179.9124 -0.2185 179.8665 0.2747 0.0993 -179.4925 0.0841 179.949 -179.7847 0.0803 0.2965 -179.8274 -0.1635 179.8211 179.9714 -0.044 0.0238 -179.9707 -179.9602 0.0453 -179.8635 0.1211 -0.03 -179.3307 179.5591 0.2584 0.0814 -179.0151 179.4128 0.3163 0.9526 -178.3481 -0.2254 179.0008 169.8039 -10.6914 -9.3247 170.18 179.9256 -0.6065 0.4044 179.8723 -179.4311 -0.072 0.0723 179.4314 -0.4712 179.4669 -179.9441 -0.0059 0.0644 -179.8971 -179.8751 0.1634 0.4119 -179.5977 -179.6261 0.3643 179.8912 -0.0703 -0.4755 -179.8344 179.5355 0.1766 179.5032 -0.5071 -179.8288 -60.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.429220 0.000000 2.429973 1.409459 0.000000 2.844158 2.463920 1.386216 0.000000 2.428747 2.804823 2.374023 1.395115 0.000000 1.380313 2.427428 2.766008 2.451306 1.416256 0.000000 2.502377 1.402386 2.411067 3.710450 4.204732 3.737685 0.000000 3.762202 2.429916 2.786060 4.169671 5.016200 4.855691 1.385183 0.000000 4.218986 2.791882 2.379128 3.604674 4.751112 4.999144 2.409089 1.417060 0.000000 3.651336 2.360728 1.343766 2.344480 3.599946 4.109712 2.701490 2.351168 1.325791 0.000000 4.895485 3.671098 4.125626 5.507544 6.341727 6.088393 2.394247 1.340702 2.371075 3.563226 0.000000 5.650870 4.229292 3.620163 4.641706 5.923676 6.347001 3.795374 2.579573 1.448808 2.323803 2.957003 0.000000 3.932573 3.449292 2.163851 1.088416 2.170106 3.443090 4.574916 4.787250 3.930494 2.605293 6.088456 4.676441 0.000000 2.144620 3.421869 3.858266 3.431847 2.174329 1.092452 4.639258 5.843968 6.073899 5.202016 7.026193 7.434359 4.335477 0.000000 2.744717 2.155600 3.401866 4.609188 4.869689 4.112680 1.092629 2.147411 3.404752 3.794102 2.659852 4.712240 5.548158 4.837542 0.000000 3.646905 4.134816 3.577071 2.327633 1.330218 2.394785 5.533856 6.301895 5.910301 4.671404 7.636044 6.965377 2.583140 2.654289 6.188871 0.000000 1.331753 2.342870 3.619888 4.173803 3.676063 2.399211 2.802702 4.187237 4.995285 4.703246 5.065407 6.441979 5.262047 2.680687 2.493340 4.791268 0.000000 6.298567 4.950839 3.985065 4.646161 6.026312 6.733873 4.849160 3.807450 2.459070 2.666008 4.344788 1.409305 4.354660 7.821028 5.856970 6.864803 7.272721 0.000000 7.683447 6.328106 5.364106 5.949728 7.341037 8.104378 6.144775 4.998458 3.739684 4.049106 5.294868 2.431332 5.536707 9.188431 7.110423 8.098666 8.641212 1.385910 0.000000 8.430982 7.020081 6.256236 7.030767 8.402055 9.021760 6.572450 5.276344 4.255588 4.912653 5.219888 2.807504 6.741889 10.114162 7.421378 9.263360 9.249256 2.408554 1.394461 0.000000 7.964584 6.535878 6.036240 7.035730 8.337284 8.744403 5.840010 4.470490 3.763290 4.739925 4.130594 2.423004 6.962573 9.826270 6.556473 9.347819 8.616082 2.790273 2.431210 1.417688 0.000000 6.648984 5.225134 4.864837 5.986222 7.218052 7.502602 4.467295 3.094231 2.511342 3.644784 2.820875 1.418592 6.077355 8.571586 5.179188 8.312933 7.251980 2.436646 2.808768 2.429720 1.380645 0.000000 5.889549 4.656402 3.481496 3.866692 5.256655 6.122539 4.864133 4.076960 2.670639 2.316120 4.884068 2.169875 3.419328 7.186961 5.933417 5.973440 6.990332 1.088980 2.138722 3.389862 3.879242 3.427622 0.000000 8.328284 7.035178 5.936749 6.306159 7.693416 8.599153 7.008362 5.945668 4.619451 4.693450 6.337318 3.425790 5.722144 9.661791 8.014319 8.298965 9.371318 2.161414 1.090546 2.144944 3.414503 3.899109 2.478822 0.000000 9.754692 8.346753 7.551808 8.261346 9.645329 10.317165 7.893052 6.582571 5.584998 6.209153 6.435765 4.136819 7.890768 11.408838 8.722376 10.447237 10.578399 3.626741 2.368986 1.329412 2.373582 3.632887 4.503900 2.608472 0.000000 9.067967 7.649186 7.274184 8.329800 9.605356 9.933310 6.806364 5.423752 4.941244 6.011187 4.801657 3.699924 8.293624 11.002922 7.391419 10.649136 9.606409 4.131900 3.602802 2.311194 1.348437 2.433496 5.220006 4.455753 2.607598 0.000000 6.534760 5.157716 5.090643 6.342022 7.458263 7.541866 4.159965 2.801340 2.750466 4.037891 2.104776 2.175167 6.601265 8.570767 4.677852 8.641627 6.948762 3.422627 3.893971 3.414572 2.141274 1.085216 4.329614 4.984302 4.511682 2.724196 0.000000 3.810695 4.588451 4.279652 3.156723 1.907411 2.439220 5.983627 6.896325 6.653332 5.469536 8.208930 7.786877 3.534010 2.273861 6.503802 0.964946 4.771092 7.766771 9.024257 10.163634 10.188834 9.104699 6.901169 9.250082 11.365833 11.473411 9.363375 0.000000 1.910281 3.180415 4.336111 4.653411 3.881838 2.477813 3.764912 5.148202 5.908548 5.513949 6.025150 7.357180 5.729018 2.338017 3.425879 4.806513 0.965317 8.127900 9.506001 10.163020 9.563352 8.203807 7.775702 10.195232 11.492273 10.566713 7.913052 4.592034 0.000000 4.876456 3.847198 4.588055 5.968488 6.631528 6.172654 2.453030 1.912071 3.192108 4.261092 0.964492 3.913540 6.667409 7.018277 2.294699 7.954541 4.787905 5.292270 6.257123 6.151954 5.009794 3.742506 5.781221 7.297792 7.341680 5.556660 2.919435 8.434620 5.716119 0.000000 10.173375 8.748599 8.076943 8.894143 10.260023 10.836346 8.153882 6.797219 5.957536 6.736938 6.460041 4.524944 8.607268 11.928087 8.899523 11.131996 10.905047 4.282270 3.161552 1.873724 2.350065 3.724906 5.247739 3.548458 0.970365 2.053060 4.427254 12.031023 11.841009 7.311878 0.000000 9.096289 7.726352 7.604382 8.793052 9.971977 10.107092 6.686360 5.351646 5.236980 6.457410 4.435652 4.271364 8.919478 11.137690 7.079150 11.111856 9.447105 5.057563 4.806234 3.629254 2.380903 2.855059 6.130654 5.747154 4.016284 1.411086 2.569450 11.870929 10.410734 5.004944 3.391336 0.000000 10.173403 8.811610 8.698207 9.879228 11.064684 11.197035 7.747088 6.426375 6.330740 7.543016 5.456668 5.331400 9.983051 12.223722 8.091788 12.198869 10.489496 6.024825 5.614901 4.325580 3.260806 3.923194 7.109606 6.470372 4.409662 2.018287 3.658381 12.962304 11.451211 5.952702 3.606610 1.095161 0.000000 8.685279 7.352318 7.301451 8.507127 9.635716 9.715221 6.297834 5.023445 5.010168 6.225221 4.111483 4.207305 8.689830 10.723844 6.650561 10.791523 8.995796 5.125300 5.050376 4.011072 2.709886 2.851716 6.156288 6.034065 4.548110 2.079033 2.373764 11.521320 9.949042 4.634320 4.017417 1.101920 1.791945 0.000000 8.709389 7.370374 7.369812 8.616404 9.739683 9.781388 6.251097 4.953395 5.016932 6.294166 3.918480 4.212698 8.828352 10.789971 6.560095 10.923239 8.978264 5.136683 5.060702 4.018069 2.712653 2.850234 6.168565 6.044681 4.553717 2.079506 2.367400 11.646531 9.938485 4.401397 4.020047 1.101879 1.791934 1.799132 0.000000 C16H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;32;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0413,1.0011,-.0234;2.6272,.7945,-.0342;2.1575,-.5327,.0334;2.9901,-1.6382,.1118;4.3649,-1.4014,.1248;4.8872,-.0867,.0572;1.6806,1.8263,-.1122;.3218,1.5574,-.1211;-.1022,.2072,-.0498;.8289,-.7338,.0237;-.6096,2.5179,-.2079;-1.4547,-.3121,-.0634;2.5897,-2.6489,.1633;5.9689,.0655,.069;2.0279,2.8604,-.1737;5.1656,-2.4607,.2037;4.4484,2.2671,-.095;-1.6451,-1.7017,-.2009;-2.9192,-2.2466,-.218;-4.0344,-1.4195,-.0884;-3.857,-.0207,.0592;-2.5902,.5282,.0669;-.7854,-2.362,-.3043;-3.0712,-3.3204,-.3328;-5.2635,-1.926,-.1007;-5.0177,.6545,.1824;-2.4627,1.5996,.1831;6.0948,-2.2006,.2086;5.4116,2.3301,-.0968;-.2026,3.3897,-.276;-5.8923,-1.1943,.0032;-4.986,2.0556,.347;-6.0274,2.3847,.428;-4.4438,2.334,1.265;-4.5155,2.5462,-.5201; 0.6630701 0.1343479 0.1121194 1 -1067.57592767 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 2.76D+02 1.28D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 1.80D+01 8.12D-01. 105 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 4.57D-01 6.81D-02. 105 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 5.27D-03 6.45D-03. 105 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 3.80D-05 5.39D-04. 105 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 2.23D-07 4.25D-05. 97 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 1.05D-09 2.44D-06. 47 vectors produced by pass 7 Test12= 2.30D-14 1.00D-09 XBig12= 4.19D-12 1.33D-07. 3 vectors produced by pass 8 Test12= 2.30D-14 1.00D-09 XBig12= 1.83D-14 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.78D-15 Solved reduced A of dimension 777 with 108 vectors. Isotropic polarizability for W= 0.000000 322.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 11 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 1 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ 1.98571 0.93739 0.08277 0.77874 0.69687 0.57372 0.25611 0.08851 0.33609 0.00573 0.00831 0.02014 0.02547 0.02244 1.98591 0.91955 0.15700 0.75874 0.75414 0.65137 0.17264 0.19034 0.44503 0.00336 0.00645 0.00530 0.01305 0.01050 1.98551 0.93718 0.08055 0.63109 0.81860 0.61022 0.11824 0.17167 0.34570 0.00576 0.01426 0.00993 0.02688 0.02008 1.98574 0.89026 0.45075 0.74481 0.74848 0.66147 0.11866 0.02990 0.44861 0.00277 0.00467 0.00364 0.00842 0.00958 1.98586 0.94112 0.06133 0.76194 0.72127 0.55136 0.21445 0.15483 0.33843 0.00568 0.01379 0.01537 0.02340 0.02533 1.98587 0.89424 0.37629 0.74238 0.74359 0.65874 0.08077 0.14312 0.47001 0.00281 0.00284 0.00487 0.00905 0.00939 1.98579 0.92965 0.33466 0.77274 0.77625 0.53427 0.11277 0.10156 0.34328 0.00266 0.00805 0.00331 0.01123 0.00912 1.98565 0.92005 0.10165 0.74373 0.71041 0.63952 0.11848 0.22017 0.38465 0.00573 0.01275 0.01212 0.02334 0.02312 1.98569 0.95596 0.14708 0.73162 0.72902 0.56255 0.13804 0.12427 0.32895 0.00569 0.01297 0.01149 0.02059 0.02521 1.98815 1.08879 0.61761 0.86301 1.04233 1.01022 0.36932 0.56781 0.63491 0.00232 0.00384 0.00253 0.00469 0.00603 1.98821 1.07866 0.60010 0.98025 0.82411 1.10178 0.54445 0.35043 0.71631 0.00208 0.00231 0.00093 0.00221 0.00664 1.98587 0.91717 0.13489 0.72365 0.76340 0.64606 0.19144 0.17705 0.44976 0.00336 0.00519 0.00679 0.01230 0.01208 0.74299 0.18590 0.00446 0.01405 0.00515 0.74591 0.18717 0.01523 0.00309 0.00521 0.73970 0.16769 0.00498 0.01482 0.00371 1.98841 1.08346 0.58865 0.84655 0.97351 1.08034 0.34789 0.55369 0.70674 0.00214 0.00059 0.00269 0.00409 0.00519 1.98828 1.08064 0.59247 0.89926 0.91685 1.08809 0.40095 0.49855 0.70810 0.00208 0.00033 0.00290 0.00707 0.00205 1.98596 0.91315 0.32391 0.77266 0.75211 0.55847 0.10687 0.16481 0.37829 0.00257 0.00497 0.00569 0.01078 0.01114 1.98599 0.90018 0.37570 0.75908 0.75168 0.60891 0.14787 0.09715 0.42639 0.00259 0.00592 0.00288 0.00974 0.01127 1.98579 0.93939 0.07994 0.70291 0.77735 0.57884 0.12578 0.23576 0.35223 0.00571 0.01909 0.00798 0.02478 0.02231 1.98560 0.92340 0.05941 0.71008 0.73662 0.63681 0.06320 0.20342 0.39307 0.00567 0.01665 0.00789 0.02298 0.02105 1.98576 0.90639 0.43251 0.75110 0.76874 0.58774 0.17662 0.07007 0.41203 0.00271 0.00781 0.00263 0.01006 0.00936 0.74846 0.17586 0.01151 0.00765 0.00438 0.74763 0.18311 0.00330 0.01504 0.00464 1.98833 1.08547 0.57903 0.83000 0.99284 1.07537 0.37437 0.53243 0.70422 0.00208 0.00190 0.00160 0.00294 0.00646 1.98820 1.07122 0.67702 0.94588 0.85657 1.10305 0.55072 0.46687 0.70369 0.00227 0.00241 0.00223 0.00561 0.00446 0.74003 0.19601 0.00399 0.01690 0.00495 0.67114 0.03446 0.03783 0.01460 0.01679 0.66740 0.03170 0.03891 0.01351 0.01662 0.66825 0.03114 0.01695 0.03557 0.01713 0.66099 0.05122 0.02505 0.02909 0.01705 1.98521 0.89796 0.16477 0.76382 0.55333 0.74787 0.30849 0.11843 0.29139 0.00851 0.00520 0.01291 0.01662 0.00886 0.74454 0.15612 0.01390 0.00285 0.00507 0.74673 0.16833 0.00726 0.00308 0.01209 0.74672 0.16797 0.00668 0.00469 0.01105 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C C C C O O C H H H O O C C C C C H H O O H H H H H C H H H 0.182007 -0.073395 0.224322 -0.107773 0.185835 -0.123975 0.074654 0.098639 0.220857 -0.201551 -0.198469 -0.028996 0.047461 0.043391 0.069094 -0.183950 -0.187616 0.008599 -0.085357 0.142145 0.214164 -0.123514 0.052140 0.046276 -0.177048 -0.380185 0.038132 0.225186 0.231845 0.230946 0.216600 0.116614 0.077524 0.062515 0.062886 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 16 17 18 19 20 21 22 25 26 32 C C C C C C C C C O O C O O C C C C C O O C 0.182007 -0.073395 0.224322 -0.060312 0.185835 -0.080584 0.143748 0.098639 0.220857 -0.201551 0.032477 -0.028996 0.041236 0.044229 0.060740 -0.039081 0.142145 0.214164 -0.085382 0.039552 -0.380185 0.319538 1.00000 579.377 28.812 284.419 3.518 0.735 102.910 376.963 12.401 262.200 1.910 -0.311 107.934 -0.9495 -0.0007 -0.0005 0.0009 3.7979 14.4325 17.5819 40.9691 76.4363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4061 40.7613 76.3809 83.0667 87.7963 120.4939 169.9732 191.3647 211.0526 225.0429 233.7229 252.1107 264.7614 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ES64L-G16RevA.03 99 C1[X(C16H13O6)] RwB97XD Gen Stability #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7=3) geom=check guess=read #stable scrf=(solvent=dichloromethane) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;32;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0038,.0597,.0571;-.0901,.0879,1.483;1.1074,.0011,2.2213;2.3611,-.1067,1.6398;2.418,-.1269,.246;1.2435,-.0442,-.541;-1.2959,.1915,2.1914;-1.3179,.2108,3.5763;-.0881,.1224,4.2747;1.026,.027,3.5623;-2.4528,.2957,4.2851;.1331,.1035,5.7064;3.2643,-.1708,2.2438;1.3215,-.063,-1.6305;-2.2341,.2513,1.6346;3.6205,-.2266,-.3141;-1.148,.1374,-.6069;1.4203,-.2078,6.1885;1.6821,-.2372,7.5492;.6685,.0528,8.4619;-.6288,.3759,7.9903;-.8973,.397,6.6361;2.2232,-.4378,5.4898;2.6745,-.486,7.9267;.9031,.0312,9.7703;-1.5056,.6416,8.9796;-1.8923,.6479,6.283;3.5614,-.2307,-1.2772;-1.0099,.0989,-1.5615;-3.2223,.3246,3.7043;.0789,.2603,10.2283;-2.8329,.9887,8.6497;-3.3558,1.1612,9.5964;-2.8626,1.9091,8.0445;-3.3316,.1731,8.1018; mem=28000Mb nproc=16 Chk=peonidin.chk #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7= 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,24=10,25=1,30=1,67=1,70=2201,72=9,74=-58,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=9/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 peonidin wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "peonidin.chk" Charge = 1 Multiplicity = 1 0.000000 1.429220 0.000000 2.429973 1.409459 0.000000 2.844158 2.463920 1.386216 0.000000 2.428747 2.804823 2.374023 1.395115 0.000000 1.380313 2.427428 2.766008 2.451306 1.416256 0.000000 2.502377 1.402386 2.411067 3.710450 4.204732 3.737685 0.000000 3.762202 2.429916 2.786060 4.169671 5.016200 4.855691 1.385183 0.000000 4.218986 2.791882 2.379128 3.604674 4.751112 4.999144 2.409089 1.417060 0.000000 3.651336 2.360728 1.343766 2.344480 3.599946 4.109712 2.701490 2.351168 1.325791 0.000000 4.895485 3.671098 4.125626 5.507544 6.341727 6.088393 2.394247 1.340702 2.371075 3.563226 0.000000 5.650870 4.229292 3.620163 4.641706 5.923676 6.347001 3.795374 2.579573 1.448808 2.323803 2.957003 0.000000 3.932573 3.449292 2.163851 1.088416 2.170106 3.443090 4.574916 4.787250 3.930494 2.605293 6.088456 4.676441 0.000000 2.144620 3.421869 3.858266 3.431847 2.174329 1.092452 4.639258 5.843968 6.073899 5.202016 7.026193 7.434359 4.335477 0.000000 2.744717 2.155600 3.401866 4.609188 4.869689 4.112680 1.092629 2.147411 3.404752 3.794102 2.659852 4.712240 5.548158 4.837542 0.000000 3.646905 4.134816 3.577071 2.327633 1.330218 2.394785 5.533856 6.301895 5.910301 4.671404 7.636044 6.965377 2.583140 2.654289 6.188871 0.000000 1.331753 2.342870 3.619888 4.173803 3.676063 2.399211 2.802702 4.187237 4.995285 4.703246 5.065407 6.441979 5.262047 2.680687 2.493340 4.791268 0.000000 6.298567 4.950839 3.985065 4.646161 6.026312 6.733873 4.849160 3.807450 2.459070 2.666008 4.344788 1.409305 4.354660 7.821028 5.856970 6.864803 7.272721 0.000000 7.683447 6.328106 5.364106 5.949728 7.341037 8.104378 6.144775 4.998458 3.739684 4.049106 5.294868 2.431332 5.536707 9.188431 7.110423 8.098666 8.641212 1.385910 0.000000 8.430982 7.020081 6.256236 7.030767 8.402055 9.021760 6.572450 5.276344 4.255588 4.912653 5.219888 2.807504 6.741889 10.114162 7.421378 9.263360 9.249256 2.408554 1.394461 0.000000 7.964584 6.535878 6.036240 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2.616328 2.570050 2.751507 2.798906 2.494468 2.314987 2.250696 2.499201 2.451550 2.661321 2.512524 2.411735 2.563667 2.571178 3.097641 2.456766 2.857408 2.393802 2.795499 2.596350 2.813766 2.970657 2.641483 3.104763 2.713747 2.931124 2.685566 2.230302 2.810866 2.596705 2.679145 3.142878 3.349227 3.167184 3.291999 3.584050 3.456082 3.195147 3.120471 2.772752 3.082965 2.804569 3.223023 3.410099 3.099882 3.242563 2.636673 3.100386 3.188073 2.814906 3.010484 2.838663 3.063007 3.171749 3.003536 3.229195 3.363074 3.385373 3.039673 3.318453 3.277429 3.453835 3.143040 3.257378 3.391676 3.050478 3.451224 3.572068 3.036353 3.369677 3.156142 3.289817 3.732591 3.574243 3.793095 3.865768 3.601002 3.356636 3.605735 3.730163 3.871718 3.678598 3.557363 3.435129 3.602658 3.532995 3.894608 3.590210 3.662295 4.171549 3.897888 3.631365 4.062147 3.601872 4.098002 3.865883 3.547189 3.531939 3.534210 4.072081 4.044548 3.585210 4.222881 3.492990 3.566966 4.176710 3.702336 3.766726 4.119873 3.783410 4.372283 4.455207 4.444534 3.921110 4.475044 3.977282 4.570756 4.576770 4.478287 4.568326 4.795473 4.552314 4.640563 4.645471 4.621806 4.473076 4.541741 4.701804 4.783881 4.778991 4.468545 4.715453 4.499083 4.511021 4.663389 4.590079 4.829341 4.497177 4.723284 4.855613 4.629775 4.633997 4.668205 4.723032 4.810319 5.035227 4.762353 5.069458 5.076144 5.243307 5.211810 5.247835 5.280608 5.296868 5.439066 5.393275 5.554435 5.542046 5.536176 5.537297 5.746186 5.745757 5.701851 5.880948 5.892503 5.911893 5.908353 1.057732087489D+03 8.1583 6.4002 0.0882 10.3696 -20.0030 -94.8999 -126.6541 -5.2405 -1.8350 0.0100 60.5160 -14.3809 -46.1351 -5.2405 -1.8350 0.0100 328.3253 80.9074 1.4036 10.9006 82.7272 16.7982 -4.5040 6.5939 -4.7344 -7.8618 -4826.5213 -1607.4237 -147.4439 -300.9744 -29.7749 -2.4595 -11.1803 -5.5364 -3.9435 -1546.2638 -1577.4943 -351.9897 -0.0431 -11.8328 -9.7993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODE9 FAZA 2021-05-19T00:00:00.000 0 peonidin wfn stability 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1067.5759277 RMSD=1.718e-09 Dipole=-1.7697434,0.2175492,-3.6694398 Quadrupole=-7.2873532,-33.5357403,40.8230935,-4.3563935,-14.5231426,4.7501624 PG=C01 [X(C16H13O6)] 0 0.003828421 0.0597063847 0.0571435514 0 -0.0900868996 0.0878940057 1.4829956103 0 1.1074026911 0.0010558567 2.221272108 0 2.3611248643 -0.1067465827 1.6397623189 0 2.4180275277 -0.1268612573 0.2459534058 0 1.2434574311 -0.044151152 -0.5410181997 0 -1.2959425262 0.1915411827 2.1914134408 0 -1.3178952575 0.2107973078 3.5762882036 0 -0.08804965 0.1224225299 4.2746631446 0 1.0260375626 0.0270193316 3.5623216457 0 -2.4527630328 0.2956818365 4.2850563658 0 0.1331216004 0.1034585634 5.7063645185 0 3.2642993077 -0.1708244755 2.2437650487 0 1.3214535324 -0.062974551 -1.6305195471 0 -2.2341305132 0.2513256524 1.6345760753 0 3.6204763326 -0.2265783716 -0.3140933249 0 -1.1479680817 0.1373992275 -0.6068553545 0 1.4202763421 -0.2077902975 6.188543202 0 1.6821106951 -0.2372026512 7.549177122 0 0.6685181883 0.0528390638 8.4618804561 0 -0.628807374 0.3758902525 7.9902637098 0 -0.8972960309 0.3969895146 6.6361401728 0 2.2232097708 -0.4378202192 5.4897852641 0 2.6745188018 -0.4859852487 7.9267014897 0 0.9030804386 0.0311604156 9.7702557004 0 -1.5056125437 0.6416478006 8.9796409782 0 -1.8923161628 0.6478848366 6.2830386896 0 3.5614306056 -0.230689012 -1.2772226761 0 -1.0099307618 0.0988974461 -1.5614757649 0 -3.2222776728 0.3246040596 3.7043194181 0 0.0788704297 0.2603219448 10.2282633243 0 -2.8329502862 0.9887477031 8.6497013666 0 -3.3557714086 1.1612393501 9.5964229706 0 -2.8625965168 1.9090992388 8.044472612 0 -3.3315718245 0.1731103138 8.1017509537 Gaussian 16 19-May-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 99 C1[X(C16H13O6)] RwB97XD Gen SP #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7=3) geom=check guess=read pop=NBOread scrf=(solvent=dichloromethane) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;32;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0038,.0597,.0571;-.0901,.0879,1.483;1.1074,.0011,2.2213;2.3611,-.1067,1.6398;2.418,-.1269,.246;1.2435,-.0442,-.541;-1.2959,.1915,2.1914;-1.3179,.2108,3.5763;-.0881,.1224,4.2747;1.026,.027,3.5623;-2.4528,.2957,4.2851;.1331,.1035,5.7064;3.2643,-.1708,2.2438;1.3215,-.063,-1.6305;-2.2341,.2513,1.6346;3.6205,-.2266,-.3141;-1.148,.1374,-.6069;1.4203,-.2078,6.1885;1.6821,-.2372,7.5492;.6685,.0528,8.4619;-.6288,.3759,7.9903;-.8973,.397,6.6361;2.2232,-.4378,5.4898;2.6745,-.486,7.9267;.9031,.0312,9.7703;-1.5056,.6416,8.9796;-1.8923,.6479,6.283;3.5614,-.2307,-1.2772;-1.0099,.0989,-1.5615;-3.2223,.3246,3.7043;.0789,.2603,10.2283;-2.8329,.9887,8.6497;-3.3558,1.1612,9.5964;-2.8626,1.9091,8.0445;-3.3316,.1731,8.1018; mem=28000Mb nproc=16 Chk=peonidin.chk #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7= 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,24=10,25=1,30=1,67=1,70=2201,72=9,74=-58,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=9/2 6/7=3,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 peonidin NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "peonidin.chk" Charge = 1 Multiplicity = 1 0.000000 1.429220 0.000000 2.429973 1.409459 0.000000 2.844158 2.463920 1.386216 0.000000 2.428747 2.804823 2.374023 1.395115 0.000000 1.380313 2.427428 2.766008 2.451306 1.416256 0.000000 2.502377 1.402386 2.411067 3.710450 4.204732 3.737685 0.000000 3.762202 2.429916 2.786060 4.169671 5.016200 4.855691 1.385183 0.000000 4.218986 2.791882 2.379128 3.604674 4.751112 4.999144 2.409089 1.417060 0.000000 3.651336 2.360728 1.343766 2.344480 3.599946 4.109712 2.701490 2.351168 1.325791 0.000000 4.895485 3.671098 4.125626 5.507544 6.341727 6.088393 2.394247 1.340702 2.371075 3.563226 0.000000 5.650870 4.229292 3.620163 4.641706 5.923676 6.347001 3.795374 2.579573 1.448808 2.323803 2.957003 0.000000 3.932573 3.449292 2.163851 1.088416 2.170106 3.443090 4.574916 4.787250 3.930494 2.605293 6.088456 4.676441 0.000000 2.144620 3.421869 3.858266 3.431847 2.174329 1.092452 4.639258 5.843968 6.073899 5.202016 7.026193 7.434359 4.335477 0.000000 2.744717 2.155600 3.401866 4.609188 4.869689 4.112680 1.092629 2.147411 3.404752 3.794102 2.659852 4.712240 5.548158 4.837542 0.000000 3.646905 4.134816 3.577071 2.327633 1.330218 2.394785 5.533856 6.301895 5.910301 4.671404 7.636044 6.965377 2.583140 2.654289 6.188871 0.000000 1.331753 2.342870 3.619888 4.173803 3.676063 2.399211 2.802702 4.187237 4.995285 4.703246 5.065407 6.441979 5.262047 2.680687 2.493340 4.791268 0.000000 6.298567 4.950839 3.985065 4.646161 6.026312 6.733873 4.849160 3.807450 2.459070 2.666008 4.344788 1.409305 4.354660 7.821028 5.856970 6.864803 7.272721 0.000000 7.683447 6.328106 5.364106 5.949728 7.341037 8.104378 6.144775 4.998458 3.739684 4.049106 5.294868 2.431332 5.536707 9.188431 7.110423 8.098666 8.641212 1.385910 0.000000 8.430982 7.020081 6.256236 7.030767 8.402055 9.021760 6.572450 5.276344 4.255588 4.912653 5.219888 2.807504 6.741889 10.114162 7.421378 9.263360 9.249256 2.408554 1.394461 0.000000 7.964584 6.535878 6.036240 7.035730 8.337284 8.744403 5.840010 4.470490 3.763290 4.739925 4.130594 2.423004 6.962573 9.826270 6.556473 9.347819 8.616082 2.790273 2.431210 1.417688 0.000000 6.648984 5.225134 4.864837 5.986222 7.218052 7.502602 4.467295 3.094231 2.511342 3.644784 2.820875 1.418592 6.077355 8.571586 5.179188 8.312933 7.251980 2.436646 2.808768 2.429720 1.380645 0.000000 5.889549 4.656402 3.481496 3.866692 5.256655 6.122539 4.864133 4.076960 2.670639 2.316120 4.884068 2.169875 3.419328 7.186961 5.933417 5.973440 6.990332 1.088980 2.138722 3.389862 3.879242 3.427622 0.000000 8.328284 7.035178 5.936749 6.306159 7.693416 8.599153 7.008362 5.945668 4.619451 4.693450 6.337318 3.425790 5.722144 9.661791 8.014319 8.298965 9.371318 2.161414 1.090546 2.144944 3.414503 3.899109 2.478822 0.000000 9.754692 8.346753 7.551808 8.261346 9.645329 10.317165 7.893052 6.582571 5.584998 6.209153 6.435765 4.136819 7.890768 11.408838 8.722376 10.447237 10.578399 3.626741 2.368986 1.329412 2.373582 3.632887 4.503900 2.608472 0.000000 9.067967 7.649186 7.274184 8.329800 9.605356 9.933310 6.806364 5.423752 4.941244 6.011187 4.801657 3.699924 8.293624 11.002922 7.391419 10.649136 9.606409 4.131900 3.602802 2.311194 1.348437 2.433496 5.220006 4.455753 2.607598 0.000000 6.534760 5.157716 5.090643 6.342022 7.458263 7.541866 4.159965 2.801340 2.750466 4.037891 2.104776 2.175167 6.601265 8.570767 4.677852 8.641627 6.948762 3.422627 3.893971 3.414572 2.141274 1.085216 4.329614 4.984302 4.511682 2.724196 0.000000 3.810695 4.588451 4.279652 3.156723 1.907411 2.439220 5.983627 6.896325 6.653332 5.469536 8.208930 7.786877 3.534010 2.273861 6.503802 0.964946 4.771092 7.766771 9.024257 10.163634 10.188834 9.104699 6.901169 9.250082 11.365833 11.473411 9.363375 0.000000 1.910281 3.180415 4.336111 4.653411 3.881838 2.477813 3.764912 5.148202 5.908548 5.513949 6.025150 7.357180 5.729018 2.338017 3.425879 4.806513 0.965317 8.127900 9.506001 10.163020 9.563352 8.203807 7.775702 10.195232 11.492273 10.566713 7.913052 4.592034 0.000000 4.876456 3.847198 4.588055 5.968488 6.631528 6.172654 2.453030 1.912071 3.192108 4.261092 0.964492 3.913540 6.667409 7.018277 2.294699 7.954541 4.787905 5.292270 6.257123 6.151954 5.009794 3.742506 5.781221 7.297792 7.341680 5.556660 2.919435 8.434620 5.716119 0.000000 10.173375 8.748599 8.076943 8.894143 10.260023 10.836346 8.153882 6.797219 5.957536 6.736938 6.460041 4.524944 8.607268 11.928087 8.899523 11.131996 10.905047 4.282270 3.161552 1.873724 2.350065 3.724906 5.247739 3.548458 0.970365 2.053060 4.427254 12.031023 11.841009 7.311878 0.000000 9.096289 7.726352 7.604382 8.793052 9.971977 10.107092 6.686360 5.351646 5.236980 6.457410 4.435652 4.271364 8.919478 11.137690 7.079150 11.111856 9.447105 5.057563 4.806234 3.629254 2.380903 2.855059 6.130654 5.747154 4.016284 1.411086 2.569450 11.870929 10.410734 5.004944 3.391336 0.000000 10.173403 8.811610 8.698207 9.879228 11.064684 11.197035 7.747088 6.426375 6.330740 7.543016 5.456668 5.331400 9.983051 12.223722 8.091788 12.198869 10.489496 6.024825 5.614901 4.325580 3.260806 3.923194 7.109606 6.470372 4.409662 2.018287 3.658381 12.962304 11.451211 5.952702 3.606610 1.095161 0.000000 8.685279 7.352318 7.301451 8.507127 9.635716 9.715221 6.297834 5.023445 5.010168 6.225221 4.111483 4.207305 8.689830 10.723844 6.650561 10.791523 8.995796 5.125300 5.050376 4.011072 2.709886 2.851716 6.156288 6.034065 4.548110 2.079033 2.373764 11.521320 9.949042 4.634320 4.017417 1.101920 1.791945 0.000000 8.709389 7.370374 7.369812 8.616404 9.739683 9.781388 6.251097 4.953395 5.016932 6.294166 3.918480 4.212698 8.828352 10.789971 6.560095 10.923239 8.978264 5.136683 5.060702 4.018069 2.712653 2.850234 6.168565 6.044681 4.553717 2.079506 2.367400 11.646531 9.938485 4.401397 4.020047 1.101879 1.791934 1.799132 0.000000 C16H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999999 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE9 FAZA 2021-05-19T00:00:00.000 0 peonidinNBO analysis 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1067.5759277 RMSD=1.917e-09 Dipole=-1.7697425,0.217549,-3.6694389 Quadrupole=-7.2873467,-33.5357317,40.8230784,-4.3563938,-14.5231422,4.7501624 PG=C01 [X(C16H13O6)] 0 0.003828421 0.0597063847 0.0571435514 0 -0.0900868996 0.0878940057 1.4829956103 0 1.1074026911 0.0010558567 2.221272108 0 2.3611248643 -0.1067465827 1.6397623189 0 2.4180275277 -0.1268612573 0.2459534058 0 1.2434574311 -0.044151152 -0.5410181997 0 -1.2959425262 0.1915411827 2.1914134408 0 -1.3178952575 0.2107973078 3.5762882036 0 -0.08804965 0.1224225299 4.2746631446 0 1.0260375626 0.0270193316 3.5623216457 0 -2.4527630328 0.2956818365 4.2850563658 0 0.1331216004 0.1034585634 5.7063645185 0 3.2642993077 -0.1708244755 2.2437650487 0 1.3214535324 -0.062974551 -1.6305195471 0 -2.2341305132 0.2513256524 1.6345760753 0 3.6204763326 -0.2265783716 -0.3140933249 0 -1.1479680817 0.1373992275 -0.6068553545 0 1.4202763421 -0.2077902975 6.188543202 0 1.6821106951 -0.2372026512 7.549177122 0 0.6685181883 0.0528390638 8.4618804561 0 -0.628807374 0.3758902525 7.9902637098 0 -0.8972960309 0.3969895146 6.6361401728 0 2.2232097708 -0.4378202192 5.4897852641 0 2.6745188018 -0.4859852487 7.9267014897 0 0.9030804386 0.0311604156 9.7702557004 0 -1.5056125437 0.6416478006 8.9796409782 0 -1.8923161628 0.6478848366 6.2830386896 0 3.5614306056 -0.230689012 -1.2772226761 0 -1.0099307618 0.0988974461 -1.5614757649 0 -3.2222776728 0.3246040596 3.7043194181 0 0.0788704297 0.2603219448 10.2282633243 0 -2.8329502862 0.9887477031 8.6497013666 0 -3.3557714086 1.1612393501 9.5964229706 0 -2.8625965168 1.9090992388 8.044472612 0 -3.3315718245 0.1731103138 8.1017509537 Gaussian 16 19-May-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 99 C1[X(C16H13O6)] RwB97XD Gen SP #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7=3) geom=check guess=read output=wfx scrf=(solvent=dichloromethane) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;32;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0038,.0597,.0571;-.0901,.0879,1.483;1.1074,.0011,2.2213;2.3611,-.1067,1.6398;2.418,-.1269,.246;1.2435,-.0442,-.541;-1.2959,.1915,2.1914;-1.3179,.2108,3.5763;-.0881,.1224,4.2747;1.026,.027,3.5623;-2.4528,.2957,4.2851;.1331,.1035,5.7064;3.2643,-.1708,2.2438;1.3215,-.063,-1.6305;-2.2341,.2513,1.6346;3.6205,-.2266,-.3141;-1.148,.1374,-.6069;1.4203,-.2078,6.1885;1.6821,-.2372,7.5492;.6685,.0528,8.4619;-.6288,.3759,7.9903;-.8973,.397,6.6361;2.2232,-.4378,5.4898;2.6745,-.486,7.9267;.9031,.0312,9.7703;-1.5056,.6416,8.9796;-1.8923,.6479,6.283;3.5614,-.2307,-1.2772;-1.0099,.0989,-1.5615;-3.2223,.3246,3.7043;.0789,.2603,10.2283;-2.8329,.9887,8.6497;-3.3558,1.1612,9.5964;-2.8626,1.9091,8.0445;-3.3316,.1731,8.1018; mem=28000Mb nproc=16 Chk=peonidin.chk #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7= 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,24=10,25=1,30=1,67=1,70=2201,72=9,74=-58,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=9/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 peonidin wfn analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "peonidin.chk" Charge = 1 Multiplicity = 1 0.000000 1.429220 0.000000 2.429973 1.409459 0.000000 2.844158 2.463920 1.386216 0.000000 2.428747 2.804823 2.374023 1.395115 0.000000 1.380313 2.427428 2.766008 2.451306 1.416256 0.000000 2.502377 1.402386 2.411067 3.710450 4.204732 3.737685 0.000000 3.762202 2.429916 2.786060 4.169671 5.016200 4.855691 1.385183 0.000000 4.218986 2.791882 2.379128 3.604674 4.751112 4.999144 2.409089 1.417060 0.000000 3.651336 2.360728 1.343766 2.344480 3.599946 4.109712 2.701490 2.351168 1.325791 0.000000 4.895485 3.671098 4.125626 5.507544 6.341727 6.088393 2.394247 1.340702 2.371075 3.563226 0.000000 5.650870 4.229292 3.620163 4.641706 5.923676 6.347001 3.795374 2.579573 1.448808 2.323803 2.957003 0.000000 3.932573 3.449292 2.163851 1.088416 2.170106 3.443090 4.574916 4.787250 3.930494 2.605293 6.088456 4.676441 0.000000 2.144620 3.421869 3.858266 3.431847 2.174329 1.092452 4.639258 5.843968 6.073899 5.202016 7.026193 7.434359 4.335477 0.000000 2.744717 2.155600 3.401866 4.609188 4.869689 4.112680 1.092629 2.147411 3.404752 3.794102 2.659852 4.712240 5.548158 4.837542 0.000000 3.646905 4.134816 3.577071 2.327633 1.330218 2.394785 5.533856 6.301895 5.910301 4.671404 7.636044 6.965377 2.583140 2.654289 6.188871 0.000000 1.331753 2.342870 3.619888 4.173803 3.676063 2.399211 2.802702 4.187237 4.995285 4.703246 5.065407 6.441979 5.262047 2.680687 2.493340 4.791268 0.000000 6.298567 4.950839 3.985065 4.646161 6.026312 6.733873 4.849160 3.807450 2.459070 2.666008 4.344788 1.409305 4.354660 7.821028 5.856970 6.864803 7.272721 0.000000 7.683447 6.328106 5.364106 5.949728 7.341037 8.104378 6.144775 4.998458 3.739684 4.049106 5.294868 2.431332 5.536707 9.188431 7.110423 8.098666 8.641212 1.385910 0.000000 8.430982 7.020081 6.256236 7.030767 8.402055 9.021760 6.572450 5.276344 4.255588 4.912653 5.219888 2.807504 6.741889 10.114162 7.421378 9.263360 9.249256 2.408554 1.394461 0.000000 7.964584 6.535878 6.036240 7.035730 8.337284 8.744403 5.840010 4.470490 3.763290 4.739925 4.130594 2.423004 6.962573 9.826270 6.556473 9.347819 8.616082 2.790273 2.431210 1.417688 0.000000 6.648984 5.225134 4.864837 5.986222 7.218052 7.502602 4.467295 3.094231 2.511342 3.644784 2.820875 1.418592 6.077355 8.571586 5.179188 8.312933 7.251980 2.436646 2.808768 2.429720 1.380645 0.000000 5.889549 4.656402 3.481496 3.866692 5.256655 6.122539 4.864133 4.076960 2.670639 2.316120 4.884068 2.169875 3.419328 7.186961 5.933417 5.973440 6.990332 1.088980 2.138722 3.389862 3.879242 3.427622 0.000000 8.328284 7.035178 5.936749 6.306159 7.693416 8.599153 7.008362 5.945668 4.619451 4.693450 6.337318 3.425790 5.722144 9.661791 8.014319 8.298965 9.371318 2.161414 1.090546 2.144944 3.414503 3.899109 2.478822 0.000000 9.754692 8.346753 7.551808 8.261346 9.645329 10.317165 7.893052 6.582571 5.584998 6.209153 6.435765 4.136819 7.890768 11.408838 8.722376 10.447237 10.578399 3.626741 2.368986 1.329412 2.373582 3.632887 4.503900 2.608472 0.000000 9.067967 7.649186 7.274184 8.329800 9.605356 9.933310 6.806364 5.423752 4.941244 6.011187 4.801657 3.699924 8.293624 11.002922 7.391419 10.649136 9.606409 4.131900 3.602802 2.311194 1.348437 2.433496 5.220006 4.455753 2.607598 0.000000 6.534760 5.157716 5.090643 6.342022 7.458263 7.541866 4.159965 2.801340 2.750466 4.037891 2.104776 2.175167 6.601265 8.570767 4.677852 8.641627 6.948762 3.422627 3.893971 3.414572 2.141274 1.085216 4.329614 4.984302 4.511682 2.724196 0.000000 3.810695 4.588451 4.279652 3.156723 1.907411 2.439220 5.983627 6.896325 6.653332 5.469536 8.208930 7.786877 3.534010 2.273861 6.503802 0.964946 4.771092 7.766771 9.024257 10.163634 10.188834 9.104699 6.901169 9.250082 11.365833 11.473411 9.363375 0.000000 1.910281 3.180415 4.336111 4.653411 3.881838 2.477813 3.764912 5.148202 5.908548 5.513949 6.025150 7.357180 5.729018 2.338017 3.425879 4.806513 0.965317 8.127900 9.506001 10.163020 9.563352 8.203807 7.775702 10.195232 11.492273 10.566713 7.913052 4.592034 0.000000 4.876456 3.847198 4.588055 5.968488 6.631528 6.172654 2.453030 1.912071 3.192108 4.261092 0.964492 3.913540 6.667409 7.018277 2.294699 7.954541 4.787905 5.292270 6.257123 6.151954 5.009794 3.742506 5.781221 7.297792 7.341680 5.556660 2.919435 8.434620 5.716119 0.000000 10.173375 8.748599 8.076943 8.894143 10.260023 10.836346 8.153882 6.797219 5.957536 6.736938 6.460041 4.524944 8.607268 11.928087 8.899523 11.131996 10.905047 4.282270 3.161552 1.873724 2.350065 3.724906 5.247739 3.548458 0.970365 2.053060 4.427254 12.031023 11.841009 7.311878 0.000000 9.096289 7.726352 7.604382 8.793052 9.971977 10.107092 6.686360 5.351646 5.236980 6.457410 4.435652 4.271364 8.919478 11.137690 7.079150 11.111856 9.447105 5.057563 4.806234 3.629254 2.380903 2.855059 6.130654 5.747154 4.016284 1.411086 2.569450 11.870929 10.410734 5.004944 3.391336 0.000000 10.173403 8.811610 8.698207 9.879228 11.064684 11.197035 7.747088 6.426375 6.330740 7.543016 5.456668 5.331400 9.983051 12.223722 8.091788 12.198869 10.489496 6.024825 5.614901 4.325580 3.260806 3.923194 7.109606 6.470372 4.409662 2.018287 3.658381 12.962304 11.451211 5.952702 3.606610 1.095161 0.000000 8.685279 7.352318 7.301451 8.507127 9.635716 9.715221 6.297834 5.023445 5.010168 6.225221 4.111483 4.207305 8.689830 10.723844 6.650561 10.791523 8.995796 5.125300 5.050376 4.011072 2.709886 2.851716 6.156288 6.034065 4.548110 2.079033 2.373764 11.521320 9.949042 4.634320 4.017417 1.101920 1.791945 0.000000 8.709389 7.370374 7.369812 8.616404 9.739683 9.781388 6.251097 4.953395 5.016932 6.294166 3.918480 4.212698 8.828352 10.789971 6.560095 10.923239 8.978264 5.136683 5.060702 4.018069 2.712653 2.850234 6.168565 6.044681 4.553717 2.079506 2.367400 11.646531 9.938485 4.401397 4.020047 1.101879 1.791934 1.799132 0.000000 C16H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;32;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0413,1.0011,-.0234;2.6272,.7945,-.0342;2.1575,-.5327,.0334;2.9901,-1.6382,.1118;4.3649,-1.4014,.1248;4.8872,-.0867,.0572;1.6806,1.8263,-.1122;.3218,1.5574,-.1211;-.1022,.2072,-.0498;.8289,-.7338,.0237;-.6096,2.5179,-.2079;-1.4547,-.3121,-.0634;2.5897,-2.6489,.1633;5.9689,.0655,.069;2.0279,2.8604,-.1737;5.1656,-2.4607,.2037;4.4484,2.2671,-.095;-1.6451,-1.7017,-.2009;-2.9192,-2.2466,-.218;-4.0344,-1.4195,-.0884;-3.857,-.0207,.0592;-2.5902,.5282,.0669;-.7854,-2.362,-.3043;-3.0712,-3.3204,-.3328;-5.2635,-1.926,-.1007;-5.0177,.6545,.1824;-2.4627,1.5996,.1831;6.0948,-2.2006,.2086;5.4116,2.3301,-.0968;-.2026,3.3897,-.276;-5.8923,-1.1943,.0032;-4.986,2.0556,.347;-6.0274,2.3847,.428;-4.4438,2.334,1.265;-4.5155,2.5462,-.5201; 0.6630701 0.1343479 0.1121194 1 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O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.401301 -19.336146 -19.335694 -19.329513 -19.321265 -19.318481 -10.456249 -10.432580 -10.425931 -10.424365 -10.421732 -10.400387 -10.390079 -10.384490 -10.369290 -10.365664 -10.352239 -10.341115 -10.340829 -10.338502 -10.333713 -10.328425 -1.287741 -1.210449 -1.209802 -1.209299 -1.203645 -1.178501 -1.015981 -0.992519 -0.967749 -0.932486 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4.455207 4.444535 3.921110 4.475044 3.977282 4.570757 4.576770 4.478287 4.568326 4.795473 4.552314 4.640563 4.645470 4.621806 4.473076 4.541741 4.701804 4.783881 4.778991 4.468545 4.715453 4.499083 4.511021 4.663390 4.590079 4.829341 4.497177 4.723284 4.855613 4.629775 4.633997 4.668205 4.723032 4.810319 5.035227 4.762353 5.069459 5.076144 5.243307 5.211810 5.247835 5.280608 5.296868 5.439066 5.393275 5.554435 5.542046 5.536176 5.537297 5.746186 5.745757 5.701851 5.880948 5.892503 5.911893 5.908353 1.057732087638D+03 8.1583 6.4002 0.0882 10.3696 -20.0030 -94.8999 -126.6541 -5.2405 -1.8350 0.0100 60.5160 -14.3809 -46.1351 -5.2405 -1.8350 0.0100 328.3252 80.9074 1.4036 10.9006 82.7272 16.7982 -4.5040 6.5939 -4.7344 -7.8618 -4826.5212 -1607.4238 -147.4439 -300.9742 -29.7750 -2.4595 -11.1803 -5.5364 -3.9435 -1546.2638 -1577.4943 -351.9897 -0.0431 -11.8328 -9.7993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODE9 FAZA 2021-05-19T00:00:00.000 0 peonidinwfn analysis 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1067.5759277 RMSD=2.293e-09 Dipole=-1.7697437,0.2175492,-3.6694376 Quadrupole=-7.2873566,-33.5357424,40.8230989,-4.3563936,-14.5231397,4.7501622 PG=C01 [X(C16H13O6)] 0 0.003828421 0.0597063847 0.0571435514 0 -0.0900868996 0.0878940057 1.4829956103 0 1.1074026911 0.0010558567 2.221272108 0 2.3611248643 -0.1067465827 1.6397623189 0 2.4180275277 -0.1268612573 0.2459534058 0 1.2434574311 -0.044151152 -0.5410181997 0 -1.2959425262 0.1915411827 2.1914134408 0 -1.3178952575 0.2107973078 3.5762882036 0 -0.08804965 0.1224225299 4.2746631446 0 1.0260375626 0.0270193316 3.5623216457 0 -2.4527630328 0.2956818365 4.2850563658 0 0.1331216004 0.1034585634 5.7063645185 0 3.2642993077 -0.1708244755 2.2437650487 0 1.3214535324 -0.062974551 -1.6305195471 0 -2.2341305132 0.2513256524 1.6345760753 0 3.6204763326 -0.2265783716 -0.3140933249 0 -1.1479680817 0.1373992275 -0.6068553545 0 1.4202763421 -0.2077902975 6.188543202 0 1.6821106951 -0.2372026512 7.549177122 0 0.6685181883 0.0528390638 8.4618804561 0 -0.628807374 0.3758902525 7.9902637098 0 -0.8972960309 0.3969895146 6.6361401728 0 2.2232097708 -0.4378202192 5.4897852641 0 2.6745188018 -0.4859852487 7.9267014897 0 0.9030804386 0.0311604156 9.7702557004 0 -1.5056125437 0.6416478006 8.9796409782 0 -1.8923161628 0.6478848366 6.2830386896 0 3.5614306056 -0.230689012 -1.2772226761 0 -1.0099307618 0.0988974461 -1.5614757649 0 -3.2222776728 0.3246040596 3.7043194181 0 0.0788704297 0.2603219448 10.2282633243 0 -2.8329502862 0.9887477031 8.6497013666 0 -3.3557714086 1.1612393501 9.5964229706 0 -2.8625965168 1.9090992388 8.044472612 0 -3.3315718245 0.1731103138 8.1017509537