Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 23-Feb-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 66 117 117 627 (5D, 7F) def2SVP 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] C1[X(C30H33BO2)] RwB97XD def2SVP Scan #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt=(modredundant)SCF=(XQC) gfprint gfinput 403.1307999999997 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;15;16;17;19;21;25;26;27;28;30;32;36;38;40;41;42;43;45;47;51;55;59;63;11;12;13;5;6;7;8;18;20;22;23;24;29;31;33;34;35;37;39;44;46;48;49;50;52;53;54;56;57;58;60;61;62;64;65;66/rA:66nC0C0C0C0H0H0H0H0C0C0B0O0O0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3883,-.4775,-.5493;-.3681,-1.1472,.6185;-.0573,.031,1.5583;.1654,.9872,.3612;-.1405,-.4516,-1.5117;.0461,-2.1191,.9402;.8884,-.1278,2.0949;-.8241,.3051,2.296;-3.8532,-1.6962,-.7643;-4.1137,-1.664,.7899;-1.9021,-1.3698,.3526;-2.4165,-1.8171,-.8319;-2.8633,-1.1608,1.3004;-1.0802,1.7217,-.1124;-2.0247,2.2071,.8002;-1.2748,2.004,-1.4722;-3.1267,2.9473,.3705;-1.9022,2.0127,1.8668;-2.3682,2.7509,-1.905;-.5607,1.634,-2.2108;-3.3021,3.2259,-.9839;-3.851,3.3104,1.1032;-2.4959,2.9543,-2.9705;-4.1647,3.8046,-1.3212;1.3365,1.9394,.4469;1.7663,2.4234,1.6874;1.997,2.3884,-.7052;2.8286,3.3248,1.7779;1.2635,2.0962,2.6005;3.0632,3.2808,-.6187;1.679,2.031,-1.6867;3.4849,3.7532,.6257;3.1456,3.6901,2.7575;3.5692,3.6086,-1.5297;4.3213,4.4522,.6949;1.8259,-.7981,-.7513;2.2799,-.3252,-1.6286;2.5991,-1.5555,.04;2.1486,-2.0658,.8984;4.0446,-1.7904,-.1386;4.6487,-2.8833,.5033;4.8566,-.9504,-.9202;6.0096,-3.1452,.3523;4.0369,-3.5408,1.1269;6.216,-1.2113,-1.0722;4.4252,-.0686,-1.3995;6.799,-2.3116,-.4399;6.4559,-4.0044,.858;6.8289,-.5435,-1.682;7.8662,-2.5121,-.5576;-4.2185,-.3857,-1.4562;-3.7731,.4754,-.9393;-3.8275,-.4028,-2.4837;-5.3075,-.2448,-1.5029;-4.4859,-2.8722,-1.4914;-4.2554,-2.8107,-2.5647;-4.1113,-3.8328,-1.1158;-5.5797,-2.8515,-1.3761;-5.2326,-.7296,1.2245;-5.3486,-.7736,2.317;-5.0189,.31,.9448;-6.1868,-1.0302,.7674;-4.3168,-3.0521,1.3948;-3.5158,-3.7424,1.0922;-4.3001,-2.9699,2.491;-5.2823,-3.4838,1.0959; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=scan_S.log chk=scan_S.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt=(modredundant) 1/18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments B S 30 0.0500 1 4 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 12 12 12 12 1 1 1 1 12 12 11 16 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 0 0 3 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 19 19 21 25 25 26 26 27 27 28 28 30 30 32 36 36 38 38 40 40 41 41 42 42 43 43 45 45 47 51 51 51 55 55 55 59 59 59 63 63 63 2 4 5 36 3 6 11 4 7 8 14 25 10 12 51 55 13 59 63 12 13 15 16 17 18 19 20 21 22 21 23 24 26 27 28 29 30 31 32 33 32 34 35 37 38 39 40 41 42 43 44 45 46 47 48 47 49 50 52 53 54 56 57 58 60 61 62 64 65 66 1.5441 1.7389 1.0984 1.4867 1.5388 1.1044 1.5727 1.5482 1.0989 1.0988 1.5216 1.5118 1.5762 1.4434 1.5263 1.5205 1.4413 1.5211 1.5277 1.3666 1.366 1.4002 1.4024 1.3954 1.0911 1.3931 1.0919 1.3939 1.0924 1.395 1.0922 1.0921 1.3992 1.4018 1.3961 1.0926 1.3931 1.092 1.3936 1.0924 1.3963 1.0924 1.0922 1.0952 1.3407 1.0955 1.4754 1.4041 1.4056 1.3941 1.0934 1.3925 1.0925 1.3948 1.0924 1.3966 1.0924 1.0922 1.0986 1.0995 1.0991 1.0995 1.0974 1.1 1.0996 1.0976 1.1 1.0998 1.0994 1.099 estimate D2E/DX2|Scan|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 4 4 7 1 1 1 3 3 14 10 10 10 12 12 51 9 9 9 13 13 59 2 2 12 9 10 4 4 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 4 4 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 37 36 36 39 38 38 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45 9 9 9 52 52 53 9 9 9 56 56 57 10 10 10 60 60 61 10 10 10 64 64 65 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 36 36 36 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55 59 59 59 59 59 59 63 63 63 63 63 63 4 5 36 5 36 36 3 6 11 6 11 11 4 7 8 7 8 8 3 14 25 14 25 25 12 51 55 51 55 55 13 59 63 59 63 63 12 13 13 11 11 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 37 38 38 39 40 40 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50 52 53 54 53 54 54 56 57 58 57 58 58 60 61 62 61 62 62 64 65 66 65 66 66 84.639 115.9116 118.8747 112.1593 112.1355 110.5809 91.7662 114.7264 114.2883 114.8495 114.1159 106.8869 91.7026 111.1839 117.3921 110.065 117.7414 107.9837 84.439 110.4013 117.4448 114.9015 117.1672 110.3458 102.2664 112.9468 114.7383 106.7945 109.0914 110.3455 102.2953 114.5712 113.1926 108.8103 106.9997 110.3199 124.0522 123.1887 112.7453 107.8547 108.1367 121.11 120.8336 117.9443 121.0618 119.974 118.9633 121.2003 119.7993 119.0004 120.3045 119.5653 120.13 120.1918 119.6464 120.1591 119.2945 120.3523 120.3521 120.4024 121.34 118.2369 120.967 119.7384 119.2943 120.985 119.7825 119.2313 120.2121 119.6591 120.1284 120.208 119.6716 120.1204 119.3864 120.3334 120.2801 114.6147 126.8137 118.539 119.2416 125.6952 115.0611 119.3481 122.5596 118.0885 121.1078 119.2148 119.6765 120.8433 119.8789 119.2653 120.1201 119.7642 120.1156 120.3766 119.6121 120.0083 119.4521 120.3017 120.2438 111.2652 108.9757 111.5034 107.9135 108.7353 108.3384 109.6506 111.7953 110.4366 108.1508 108.0414 108.6627 109.6874 111.4573 110.578 108.159 108.0877 108.777 111.378 108.9524 111.4706 108.0687 108.5709 108.2936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 4 4 4 5 5 5 36 36 36 2 2 2 5 5 5 36 36 36 2 2 4 4 5 5 1 1 1 6 6 6 11 11 11 1 1 3 3 6 6 2 2 2 7 7 7 8 8 8 1 1 3 3 25 25 1 1 3 3 14 14 12 12 12 51 51 51 55 55 55 10 51 55 10 10 10 12 12 12 55 55 55 10 10 10 12 12 12 51 51 51 9 59 63 9 9 9 13 13 13 63 63 63 9 9 9 13 13 13 59 59 59 2 13 2 12 4 4 16 16 4 4 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 4 4 27 27 4 4 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 1 1 37 37 36 36 39 39 38 38 42 42 38 38 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 36 36 36 36 36 36 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 25 25 25 25 25 25 10 10 10 10 10 10 10 10 10 12 12 12 51 51 51 51 51 51 51 51 51 55 55 55 55 55 55 55 55 55 13 13 13 59 59 59 59 59 59 59 59 59 63 63 63 63 63 63 63 63 63 12 12 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 38 38 38 38 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47 47 3 6 11 3 6 11 3 6 11 3 14 25 3 14 25 3 14 25 37 38 37 38 37 38 4 7 8 4 7 8 4 7 8 12 13 12 13 12 13 1 14 25 1 14 25 1 14 25 15 16 15 16 15 16 26 27 26 27 26 27 13 59 63 13 59 63 13 59 63 11 11 11 52 53 54 52 53 54 52 53 54 56 57 58 56 57 58 56 57 58 11 11 11 60 61 62 60 61 62 60 61 62 64 65 66 64 65 66 64 65 66 9 9 10 10 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 39 40 39 40 41 42 41 42 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43 50 -19.8735 -138.368 97.6679 -131.9343 109.5712 -14.3929 92.487 -26.0074 -149.9716 19.8361 -94.6927 137.6344 135.6652 21.1363 -106.5365 -99.205 146.2662 18.5933 177.0096 -5.1143 -86.725 91.151 39.2688 -142.8552 22.3537 -89.9573 145.0303 140.7432 28.4323 -96.5802 -95.3358 152.3533 27.3408 42.1991 -139.2547 146.0302 -35.4236 -85.8677 92.6786 -19.8258 90.1085 -137.8944 93.4863 -156.5794 -24.5822 -142.2166 -32.2823 99.7148 132.2515 -51.6767 38.8883 -145.0398 -96.2672 79.8046 -129.1172 52.5701 -30.8497 150.8376 103.1832 -75.1295 25.3327 142.8823 -89.4336 -89.0702 28.4794 156.1635 143.2837 -99.1667 28.5174 -21.6947 97.1463 -143.594 49.7739 168.6452 -71.8121 -61.8661 57.0052 176.5479 179.69 -61.4387 58.104 179.8235 -60.2402 60.8765 -66.1592 53.7771 174.8939 50.8701 170.8063 -68.0769 -20.467 -142.057 98.7499 179.7046 -60.5406 60.5902 -66.5227 53.2321 174.3629 50.5742 170.3289 -68.5402 50.1885 169.3053 -71.2429 -61.7273 57.3895 176.8413 -179.9406 -60.8238 58.628 -171.2465 10.0727 -170.8124 7.8815 176.2602 -3.4015 0.0782 -179.5835 -175.7997 4.2546 0.3933 -179.5523 -0.4422 179.7294 179.2228 -0.6056 -0.5037 -179.9037 179.4424 0.0423 0.3331 179.955 -179.8395 -0.2175 0.1331 -179.4889 179.53 -0.092 -178.6566 1.13 -0.2924 179.4942 179.0733 -1.3343 0.7251 -179.6824 -0.3146 179.9119 179.8979 0.1244 -0.5532 179.3689 179.8522 -0.2258 0.4953 -179.5134 -179.7323 0.259 -0.0668 179.9419 -179.9885 0.0202 4.5812 -175.9851 -177.6168 1.8169 -161.59 19.1403 17.8645 -161.4051 179.5335 -0.128 -1.1642 179.1743 -179.5347 1.761 1.1869 -177.5174 0.4074 -179.7046 -179.9327 -0.0448 -0.4568 -179.8254 178.2553 -1.1133 0.3546 179.7936 -179.5329 -0.094 -0.3298 -179.7691 179.0363 -0.403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 660 A 627 A 1056 660 3328.3102189051 66 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 7 out of a maximum of 396 on scan point 31 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00262 0.00284 0.00397 0.00475 0.00498 0.00523 0.00569 0.00750 0.00854 0.01128 0.01203 0.01376 0.01513 0.01565 0.01769 0.01827 0.01871 0.02045 0.02076 0.02095 0.02117 0.02130 0.02143 0.02171 0.02174 0.02185 0.02193 0.02213 0.02251 0.02318 0.02327 0.02375 0.02435 0.02470 0.02524 0.02531 0.02647 0.02713 0.02756 0.02797 0.02899 0.03260 0.03767 0.04108 0.04363 0.04665 0.04966 0.05313 0.05468 0.05532 0.05589 0.05603 0.05727 0.05773 0.05780 0.05802 0.05920 0.06298 0.06482 0.06988 0.07358 0.07905 0.08094 0.08419 0.08580 0.10032 0.10263 0.11127 0.11626 0.12338 0.12697 0.13818 0.14268 0.14528 0.14671 0.14988 0.15131 0.15375 0.15552 0.15689 0.15758 0.15797 0.15873 0.15917 0.15967 0.15971 0.15984 0.16001 0.16004 0.16021 0.16026 0.16054 0.16084 0.16116 0.16241 0.16261 0.16342 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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 0.00002 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00005 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00006 0.00008 -0.00006 -0.00013 -0.00008 -0.00003 -0.00001 0.00008 -0.00004 -0.00001 -0.00002 0.00003 0.00008 0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00000 -0.00007 0.00009 -0.00002 -0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00004 -0.00004 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00010 0.00006 0.00000 0.00032 0.00028 0.00022 0.00014 0.00010 0.00004 -0.00011 -0.00013 -0.00021 0.00020 0.00018 0.00010 -0.00005 -0.00007 -0.00014 0.00020 0.00016 0.00026 0.00022 0.00001 -0.00002 -0.00020 -0.00025 -0.00021 -0.00011 -0.00016 -0.00013 -0.00009 -0.00014 -0.00011 -0.00006 -0.00002 -0.00015 -0.00011 -0.00015 -0.00011 0.00006 -0.00002 -0.00010 0.00013 0.00005 -0.00003 0.00006 -0.00002 -0.00010 -0.00007 -0.00006 -0.00005 -0.00004 0.00002 0.00004 0.00001 -0.00000 0.00010 0.00009 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00003 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00003 0.00005 0.00002 0.00004 0.00001 -0.00009 -0.00013 -0.00011 -0.00015 -0.00005 -0.00004 -0.00002 -0.00001 0.00007 -0.00005 0.00012 0.00000 -0.00001 0.00011 -0.00001 0.00011 -0.00023 -0.00021 -0.00026 -0.00024 -0.00021 -0.00021 -0.00020 -0.00020 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 2.86154 6.12063 2.06912 2.52779 2.94297 2.10020 2.99187 2.87910 2.06933 2.07689 2.82667 2.57146 2.98145 2.72836 2.88508 2.87446 2.72348 2.87376 2.88732 2.58050 2.57863 2.64989 2.64850 2.63292 2.06574 2.63524 2.06484 2.63820 2.06427 2.63475 2.06443 2.06388 2.89857 2.79582 2.86647 2.10125 2.54560 2.06221 2.53202 2.06442 2.75592 2.06469 2.06463 2.06770 2.85217 2.06158 2.88703 2.65213 2.64452 2.63146 2.06768 2.64017 2.06162 2.63807 2.06435 2.63201 2.06437 2.06392 2.07481 2.07759 2.07669 2.07772 2.07351 2.07853 2.07810 2.07377 2.07868 2.07837 2.07748 2.07666 0.92221 1.99959 2.23946 2.38739 1.51194 2.04328 2.07701 1.86314 1.94944 1.83687 1.93900 1.76533 2.03194 1.93768 1.84648 1.93276 1.87303 1.82698 0.94179 2.20413 1.57336 1.98420 2.20340 2.09419 1.78589 1.97702 2.00154 1.86642 1.90078 1.92127 1.78789 2.00039 1.97570 1.89941 1.86421 1.92493 2.17051 2.14258 1.96753 1.88940 1.88918 2.11305 2.10563 2.06388 2.11027 2.08658 2.08630 2.11186 2.07711 2.09421 2.09797 2.08991 2.09531 2.09646 2.08970 2.09700 2.08586 2.09840 2.09892 2.24044 2.07434 1.96564 1.94481 1.82831 1.83503 2.14159 2.05825 2.08298 2.13410 2.05152 2.09507 2.09614 2.09966 2.08694 2.08398 2.11043 2.08870 2.03644 2.20308 2.04359 1.88896 1.99631 1.81212 2.05699 2.17080 2.05535 2.12007 2.08125 2.08186 2.11234 2.10433 2.06652 2.09519 2.09042 2.09755 2.10216 2.08487 2.09615 2.08123 2.10087 2.10108 1.94010 1.90174 1.94443 1.89009 1.89505 1.89104 1.91357 1.95149 1.92745 1.88735 1.88570 1.89665 1.91314 1.94505 1.93041 1.88435 1.88674 1.90265 1.94478 1.90047 1.94592 1.88578 1.89504 1.89014 -0.46195 -2.53434 1.83432 -2.75228 1.45851 -0.45601 0.34329 -1.72910 2.63956 0.51525 -1.13776 2.90338 2.04117 0.38816 -1.85388 -2.02383 2.60634 0.36430 -3.06048 0.06728 -2.44716 0.68061 0.03412 -3.12131 1.00315 -1.22946 3.08142 3.08905 0.85645 -1.11586 -1.29771 2.75287 0.78056 0.26683 -2.95734 2.63112 -0.59305 -1.70950 1.34952 -0.44047 1.63105 -1.45329 1.79454 -2.41713 0.78172 -2.50430 -0.43278 2.76607 2.12347 -0.97947 1.04758 -2.05536 -2.14732 1.03292 -0.75767 2.46999 -0.00173 -3.05725 -3.08278 0.14488 0.41873 2.47268 -1.58194 -1.58398 0.46997 2.69853 2.47362 -1.75562 0.47294 -0.34387 1.73826 -2.46925 0.86835 2.94996 -1.24778 -1.08564 0.99597 3.08141 3.13521 -1.06636 1.01908 -3.14095 -1.04790 1.06633 -1.15243 0.94062 3.05484 0.88860 2.98166 -1.18731 -0.35458 -2.47908 1.72607 3.13541 -1.06287 1.05667 -1.15833 0.92658 3.04611 0.88131 2.96622 -1.19743 0.88244 2.96078 -1.23798 -1.07199 1.00635 3.09078 -3.13338 -1.05504 1.02938 -3.07684 0.14003 -2.90990 0.15781 -3.11688 0.03409 -0.01304 3.13793 3.11271 -0.02510 0.00870 -3.12911 0.01047 -3.13169 -3.14049 0.00054 -0.00177 -3.13522 3.13600 0.00256 -0.00323 3.13505 3.13893 -0.00598 -0.00107 -3.13935 3.13234 -0.00594 2.56437 -1.74358 -0.65888 1.31635 -2.76963 0.34263 0.44504 -2.72588 0.50009 -2.71741 -1.47092 1.59476 0.01646 3.12567 -3.09541 0.01381 -0.05014 3.07807 -3.11398 0.01423 -0.23683 2.91798 2.93691 -0.19147 0.48289 2.49321 -2.67259 -0.66226 -2.74465 0.40759 -0.68995 2.46228 -3.12252 0.02269 0.00915 -3.12883 3.12286 -0.01771 -0.00810 3.13452 -0.00424 -3.13964 3.13373 -0.00167 0.00220 -3.14050 -3.14039 0.00009 -0.00194 -3.13917 3.13343 -0.00380 0.00295 3.14018 -3.13753 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000011 0.000972 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.911916e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 19 19 21 25 25 26 26 27 27 28 28 30 30 32 36 36 38 38 40 40 41 41 42 42 43 43 45 45 47 51 51 51 55 55 55 59 59 59 63 63 63 2 4 5 36 3 6 11 4 7 8 14 25 10 12 51 55 13 59 63 12 13 15 16 17 18 19 20 21 22 21 23 24 26 27 28 29 30 31 32 33 32 34 35 37 38 39 40 41 42 43 44 45 46 47 48 47 49 50 52 53 54 56 57 58 60 61 62 64 65 66 1.5143 3.2389 1.0949 1.3377 1.5573 1.1114 1.5832 1.5235 1.0951 1.099 1.4958 1.3608 1.5777 1.4438 1.5267 1.5211 1.4412 1.5207 1.5279 1.3655 1.3646 1.4023 1.4015 1.3933 1.0931 1.3945 1.0927 1.3961 1.0924 1.3943 1.0924 1.0922 1.5338 1.4795 1.5169 1.1119 1.3471 1.0913 1.3399 1.0924 1.4584 1.0926 1.0926 1.0942 1.5093 1.0909 1.5277 1.4035 1.3994 1.3925 1.0942 1.3971 1.091 1.396 1.0924 1.3928 1.0924 1.0922 1.0979 1.0994 1.0989 1.0995 1.0973 1.0999 1.0997 1.0974 1.1 1.0998 1.0994 1.0989 -DE/DX = -0.0011|-DE/DX = -0.0063|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 4 4 7 1 1 1 3 3 14 10 10 10 12 12 51 9 9 9 13 13 59 2 2 12 9 10 4 4 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 4 4 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 37 36 36 39 38 38 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45 9 9 9 52 52 53 9 9 9 56 56 57 10 10 10 60 60 61 10 10 10 64 64 65 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 36 36 36 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55 59 59 59 59 59 59 63 63 63 63 63 63 4 5 36 5 36 36 3 6 11 6 11 11 4 7 8 7 8 8 3 14 25 14 25 25 12 51 55 51 55 55 13 59 63 59 63 63 12 13 13 11 11 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 37 38 38 39 40 40 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50 52 53 54 53 54 54 56 57 58 57 58 58 60 61 62 61 62 62 64 65 66 65 66 66 52.8351 114.5633 128.3151 136.7949 86.6324 117.0733 119.0046 106.7453 111.6969 105.2456 111.0981 101.1441 116.4169 111.0197 105.7964 110.7403 107.3192 104.6798 53.9609 126.2914 90.1421 113.6871 126.2459 119.9866 102.324 113.2744 114.6802 106.9386 108.9065 110.0806 102.4386 114.6141 113.199 108.8284 106.8115 110.2907 124.3617 122.7606 112.7306 108.255 108.2425 121.0672 120.6446 118.2524 120.9096 119.5515 119.5367 121.0003 119.01 119.9893 120.2043 119.744 120.0517 120.1185 119.7313 120.1486 119.5112 120.2293 120.2593 128.3685 118.8511 112.6225 111.429 104.7529 105.1404 122.7047 117.9273 119.347 122.2735 117.5451 120.0387 120.0992 120.3026 119.5724 119.4041 120.9186 119.6729 116.6768 126.2295 117.0893 108.229 114.3799 103.8263 117.857 124.3779 117.7625 121.4713 119.2467 119.2816 121.028 120.5703 118.4017 120.0457 119.7727 120.1807 120.4451 119.4546 120.1002 119.2453 120.3712 120.383 111.1598 108.9617 111.4078 108.2938 108.5783 108.349 109.6394 111.8132 110.4345 108.1368 108.0425 108.6703 109.6151 111.4428 110.605 107.9655 108.1018 109.0135 111.4272 108.8889 111.4931 108.0477 108.5777 108.2974 -DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 4 4 4 5 5 5 36 36 36 2 2 2 5 5 5 36 36 36 2 2 4 4 5 5 1 1 1 6 6 6 11 11 11 1 1 3 3 6 6 2 2 2 7 7 7 8 8 8 1 1 3 3 25 25 1 1 3 3 14 14 12 12 12 51 51 51 55 55 55 10 51 55 10 10 10 12 12 12 55 55 55 10 10 10 12 12 12 51 51 51 9 59 63 9 9 9 13 13 13 63 63 63 9 9 9 13 13 13 59 59 59 2 13 2 12 4 4 16 16 4 4 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 4 4 27 27 4 4 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 1 1 37 37 36 36 39 39 38 38 42 42 38 38 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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25 1 14 25 15 16 15 16 15 16 26 27 26 27 26 27 13 59 63 13 59 63 13 59 63 11 11 11 52 53 54 52 53 54 52 53 54 56 57 58 56 57 58 56 57 58 11 11 11 60 61 62 60 61 62 60 61 62 64 65 66 64 65 66 64 65 66 9 9 10 10 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 39 40 39 40 41 42 41 42 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43 -26.4735 -145.2107 105.0987 -157.7127 83.5502 -26.1405 19.6611 -99.076 151.2334 29.5279 -65.1814 166.3631 116.9391 22.2297 -106.2257 -115.9543 149.3363 20.8809 -175.3636 3.8459 -140.2265 38.983 1.9539 -178.8366 57.4873 -70.4283 176.5646 176.9961 49.0805 -63.9266 -74.3483 157.7361 44.729 15.2919 -169.4417 150.7603 -33.9733 -97.9383 77.3281 -25.2401 93.4537 -83.2612 102.8119 -138.4943 44.7908 -143.4891 -24.7953 158.4898 121.6701 -56.1161 60.0247 -117.7615 -123.0339 59.1799 -43.4116 141.5204 -0.1048 -175.1728 -176.6313 8.3007 23.99 141.6728 -90.6403 -90.7568 26.9259 154.6128 141.7265 -100.5908 27.0961 -19.7009 99.5959 -141.4772 49.7535 169.0207 -71.4917 -62.202 57.0652 176.5528 179.6353 -61.0975 58.39 -179.9626 -60.0399 61.0972 -66.0287 53.894 175.0311 50.9141 170.8368 -68.0261 -20.3148 -142.0396 98.8975 179.643 -60.9002 60.54 -66.3699 53.0869 174.5271 50.4932 169.9501 -68.6098 50.5601 169.6403 -70.9304 -61.4206 57.6596 177.0889 -179.53 -60.4498 58.9795 -176.2925 8.0225 -166.7232 9.0412 -178.5847 1.9532 -0.747 179.791 178.346 -1.4366 0.4987 -179.2839 0.5999 -179.4329 -179.9379 0.0292 -0.1018 -179.6344 179.6787 0.1461 -0.1853 179.6249 179.8476 -0.3421 -0.0611 -179.8713 179.4695 -0.3407 146.9267 -99.9008 -37.7525 75.4199 -158.691 19.6304 25.4967 -156.1819 28.658 -155.6885 -84.2713 91.3821 0.946 179.0903 -177.3526 0.7918 -2.877 176.3632 -178.425 0.8152 -13.5687 167.1815 168.2734 -10.9764 27.6805 142.8625 -153.1129 -37.9309 -157.2446 23.3649 -39.5198 141.0897 -178.9082 1.2992 0.5234 -179.2692 178.9273 -1.0133 -0.4638 179.5957 -0.2422 -179.8883 179.5503 -0.0958 0.1263 -179.9379 -179.9319 0.0039 -0.1116 -179.8615 179.5331 -0.2168 0.1687 179.9186 -179.7667 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 27 Grimme-D2 -0.0670505496 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 C30H33BO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.1307999999997 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0.2251874 0.0839623 0.0711047 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 649 648 649 649 649 MxSgAt= 66 MxSgA2= 66. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 643 645 646 647 MxSgAt= 66 MxSgA2= 66. 1 -1.28209341e+00 -7.73091195e-02 -1.27530680e-01 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 6 6 6 6 1 1 1 1 6 6 5 8 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 6 1 6 6 6 6 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.005032637 0.033095351 0.020576548 -0.000002598 0.000011555 0.000002278 0.000001297 -0.000006720 -0.000009781 0.005042611 -0.033099077 -0.020570447 -0.000003036 0.000003499 -0.000000070 -0.000001482 -0.000001400 0.000000104 0.000002531 0.000001694 0.000000345 -0.000000266 -0.000000468 0.000002327 0.000001145 0.000000286 -0.000003758 -0.000000078 0.000000015 0.000002291 0.000000413 -0.000002253 0.000002985 -0.000001273 -0.000000687 -0.000002464 0.000000985 -0.000002111 -0.000002699 -0.000003111 -0.000000685 0.000003985 -0.000000210 -0.000000496 -0.000000612 0.000000808 0.000001450 -0.000001475 -0.000000489 0.000000964 -0.000000270 0.000000093 -0.000001045 0.000000476 -0.000000186 -0.000001088 -0.000000973 -0.000000733 -0.000000670 0.000000756 -0.000000228 0.000000211 0.000002787 -0.000000260 -0.000000607 0.000000838 0.000000592 0.000001368 0.000001670 -0.000000033 0.000000684 0.000001704 0.000000243 -0.000000057 0.000000062 -0.000001484 -0.000001549 0.000001704 -0.000001496 -0.000004428 0.000001223 -0.000001390 -0.000001337 0.000000768 -0.000000840 -0.000002468 0.000001048 0.000002371 0.000003613 0.000003452 0.000001628 0.000001943 0.000000798 -0.000000607 -0.000000049 -0.000001147 -0.000000553 -0.000001174 0.000001880 0.000000268 0.000000313 0.000001217 0.000000586 -0.000000641 0.000002006 -0.000002411 0.000002473 -0.000000927 0.000001376 -0.000000237 0.000000543 -0.000002982 -0.000000697 0.000000072 -0.000000289 0.000001820 0.000001416 0.000003099 -0.000001335 -0.000002576 -0.000000141 -0.000000505 -0.000001568 -0.000001152 0.000001316 0.000002131 -0.000000858 -0.000001527 -0.000000069 -0.000000258 -0.000000773 -0.000000816 0.000001557 -0.000000688 -0.000000151 -0.000000718 0.000000491 0.000000677 -0.000000039 0.000001917 -0.000001898 -0.000000401 -0.000000208 -0.000001341 0.000000049 0.000000264 0.000000487 0.000000012 0.000000233 -0.000000363 0.000000395 0.000000611 0.000000264 0.000000809 0.000001385 -0.000000736 0.000000160 0.000000454 -0.000000518 -0.000000457 0.000000954 -0.000000133 -0.000000043 -0.000000229 -0.000001172 0.000000427 0.000001226 -0.000001251 -0.000000261 0.000001025 -0.000001848 0.000000151 0.000000909 -0.000001225 -0.000000931 0.000000719 -0.000002036 0.000000177 -0.000000936 -0.000000170 -0.000000060 -0.000000218 0.000000297 0.000000353 -0.000000567 -0.000000406 -0.000000172 -0.000000420 -0.000002198 -0.000000137 -0.000000451 -0.000001091 -0.000000199 -0.000000771 -0.000001377 0.000000358 -0.000000168 -0.000001574 0.033099077 0.003949265 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) Closed 1 1 1 -1337.06950161601 -1337.06950350056 -0.000001884544 -1337.06950366276 -0.000000162202 -1337.06950366938 -0.000000006625 -1337.06950367190 -0.000000002518 -1337.06950367194 -0.000000000044 -1337.06950367193 0.000000000010 -1337.06950367 7 1.321828403172e+03 -9.839470325318e+03 3.810436514730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144832346 LenY= 3144396086 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT1253310.900S 2026-02-24T02:58:33.000 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 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 C C C C H H H H C C B O O C C C C H C H C H H H C C C C H C H C H H H C H C H C C C C H C H C H H H C H H H C H H H C H H H C H H H -0.004831 -0.087021 0.173067 -0.336954 0.037806 0.058311 0.022604 0.036007 -0.106393 -0.108642 0.137687 -0.278087 -0.276264 0.087866 -0.040694 -0.054733 -0.030512 0.019543 -0.026589 0.029120 -0.032720 0.035514 0.033119 0.035945 0.094103 -0.061271 -0.058847 -0.029074 0.027073 -0.030322 0.021592 -0.035272 0.034281 0.034210 0.036116 -0.018554 0.032018 -0.039969 0.022970 0.040488 -0.067685 -0.061957 -0.027690 0.026757 -0.028761 0.020621 -0.037041 0.036958 0.035819 0.037723 0.053545 0.037233 0.039085 0.040190 0.043580 0.043042 0.036800 0.046453 0.050642 0.042348 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0.59276 0.59992 0.60832 0.61115 0.61676 0.62052 0.62675 0.63406 0.63843 0.64433 0.64938 0.65237 0.65848 0.66284 0.66638 0.66814 0.67746 0.68227 0.68482 0.68648 0.68967 0.69313 0.69889 0.70093 0.70719 0.71056 0.71770 0.72158 0.72456 0.72685 0.72784 0.73126 0.73331 0.73573 0.73893 0.74329 0.74460 0.74929 0.75236 0.75323 0.75607 0.75860 0.76095 0.76164 0.76342 0.76831 0.77215 0.77514 0.77697 0.77804 0.78328 0.78476 0.78982 0.79230 0.79369 0.79702 0.79742 0.80198 0.80435 0.81047 0.81198 0.81328 0.81586 0.82294 0.82452 0.82824 0.83019 0.83146 0.83329 0.83531 0.84180 0.84495 0.84963 0.85642 0.85784 0.86319 0.86827 0.87827 0.88214 0.89148 0.89514 0.90769 0.91008 0.91452 0.92585 0.92930 0.93783 0.94805 0.95104 0.95619 0.96798 0.97566 0.98512 0.99534 1.00733 1.01414 1.02183 1.02821 1.03017 1.03461 1.04144 1.04883 1.06277 1.06948 1.07819 1.08869 1.09236 1.10544 1.10868 1.13373 1.14030 1.14440 1.15689 1.16178 1.16527 1.18106 1.18926 1.20059 1.21106 1.21914 1.23060 1.24050 1.25879 1.26573 1.26770 1.28216 1.29080 1.30508 1.31428 1.32159 1.32775 1.33649 1.33966 1.34215 1.34712 1.35170 1.35370 1.35976 1.36551 1.37578 1.37732 1.38070 1.38506 1.39127 1.40469 1.41122 1.41677 1.43086 1.43387 1.44459 1.45341 1.45571 1.47142 1.47917 1.48700 1.50299 1.53136 1.53730 1.56158 1.57603 1.57900 1.59769 1.60695 1.61010 1.61291 1.62130 1.62733 1.63285 1.63539 1.64482 1.65685 1.66947 1.67536 1.68690 1.69501 1.70832 1.71934 1.72841 1.75257 1.75874 1.75918 1.76366 1.77367 1.77590 1.77880 1.78167 1.78760 1.79377 1.80222 1.80733 1.81162 1.81598 1.81986 1.82535 1.82799 1.82901 1.83205 1.83305 1.83909 1.84021 1.84425 1.84855 1.84933 1.85245 1.85926 1.85995 1.86169 1.87022 1.87219 1.87992 1.88164 1.88727 1.89597 1.89909 1.89961 1.90470 1.90827 1.91379 1.91873 1.92181 1.92557 1.93395 1.93648 1.94227 1.94799 1.95222 1.95699 1.95966 1.96341 1.96658 1.96945 1.97962 1.98265 1.98739 1.99400 2.00243 2.01760 2.01975 2.02647 2.03059 2.03775 2.04162 2.04489 2.04687 2.05088 2.05568 2.06400 2.06503 2.06808 2.07138 2.07486 2.08265 2.08389 2.08728 2.08964 2.10248 2.10562 2.10637 2.12116 2.12518 2.13175 2.13893 2.14653 2.15065 2.16341 2.16682 2.17303 2.18063 2.18868 2.19390 2.19800 2.21112 2.21421 2.21593 2.22174 2.22298 2.23279 2.23818 2.24129 2.24420 2.25283 2.26222 2.26770 2.28068 2.28973 2.29238 2.30242 2.30968 2.31939 2.33303 2.35578 2.35807 2.37129 2.37346 2.37888 2.38695 2.39330 2.39639 2.39810 2.40674 2.41440 2.42475 2.42682 2.43160 2.43518 2.43993 2.45349 2.46446 2.48223 2.48670 2.49174 2.49562 2.50766 2.51755 2.52188 2.52424 2.53694 2.54872 2.55134 2.55777 2.56472 2.58419 2.59011 2.60740 2.62330 2.62492 2.62840 2.64008 2.64245 2.66228 2.66804 2.67978 2.68282 2.69132 2.70398 2.71809 2.72339 2.72534 2.73059 2.73226 2.73957 2.75393 2.78095 2.80474 2.80735 2.81403 2.82011 2.82098 2.82199 2.83418 2.83780 2.85216 2.86952 2.88238 2.88855 2.89143 2.90365 2.91705 2.92307 2.92490 2.95498 2.96459 2.96786 2.96927 2.97572 2.97769 2.99256 2.99911 3.01413 3.02398 3.02695 3.03539 3.04362 3.04916 3.05441 3.05956 3.06432 3.07671 3.08348 3.11281 3.12917 3.13435 3.13979 3.16003 3.16504 3.17865 3.20117 3.20733 3.21019 3.21615 3.22011 3.23119 3.30494 3.33335 3.33927 3.35871 3.36247 3.39032 3.52517 3.58470 3.59267 3.69367 3.71861 3.72091 1-A. 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 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 C C C C H H H H C C B O O C C C C H C H C H H H C C C C H C H C H H H C H C H C C C C H C H C H H H C H H H C H H H C H H H C H H H -0.064355 -0.079712 0.114460 -0.140331 0.028509 0.077922 0.033179 0.017067 -0.109934 -0.106673 0.150710 -0.276562 -0.276775 -0.052121 -0.027975 -0.016258 -0.036152 0.027693 -0.033739 0.029763 -0.030815 0.035512 0.037799 0.036779 -0.017787 0.079995 -0.029782 -0.090174 0.056581 -0.052791 0.038292 -0.025568 0.027129 0.032940 0.030812 -0.072068 0.026807 0.025377 0.028656 -0.013683 -0.060694 -0.052617 -0.029700 0.030179 -0.033829 0.024787 -0.033825 0.035763 0.034167 0.036643 0.047931 0.026054 0.043202 0.042484 0.045913 0.043550 0.036709 0.047099 0.053028 0.039919 0.031577 0.044892 0.028985 0.044781 0.045472 0.044803 -0.00000 -1.37742421e+00 -2.46464615e-01 1.66378744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5011 -0.6265 0.4229 3.5817 -165.7993 -194.4602 -185.4575 0.5165 2.6786 1.1848 16.1063 -12.5545 -3.5518 0.5165 2.6786 1.1848 -94.7912 -17.6721 6.3825 -55.0771 -45.6313 -8.7793 -0.5947 6.6453 -12.9832 7.6308 -13623.6189 -4788.1272 -1774.4711 -124.9547 147.1600 87.4762 -29.2702 -5.9904 31.9264 -3157.2321 -2623.5532 -1037.7927 109.9540 -93.0304 8.6103 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1337.0998579,-1337.0957961,-1337.0911745,-1337.0861723,-1337.0809413,-1337.0756138,-1337.0722828,-1337.0678056,-1337.0635261,-1337.0594942,-1337.0557517,-1337.052326,-1337.0492248,-1337.046466,-1337.0440501,-1337.0419207,-1337.0667122,-1337.0689226,-1337.0707236,-1337.072131,-1337.0731683,-1337.0738384,-1337.0741863,-1337.0742171,-1337.0739472,-1337.0733767,-1337.0725218,-1337.0714108,-1337.0700851,-1337.0702102,-1337.0695037 5.552e-09,6.206e-09,4.948e-09,5.104e-09,8.840e-09,6.118e-09,8.175e-09,9.161e-09,4.426e-09,5.859e-09,6.514e-09,9.251e-09,6.932e-09,4.570e-09,8.058e-09,5.329e-09,4.411e-09,8.671e-09,8.957e-09,3.033e-09,6.534e-09,5.035e-09,6.981e-09,8.396e-09,4.653e-09,6.101e-09,6.524e-09,2.955e-09,6.999e-09,4.281e-09,3.853e-09 C01 [X(C30H33B1O2)] -0.001331355 0.006897239 0.003799884 0.000012769 -0.000005625 -0.000001761 0.000012007 -0.000005303 -0.000012649 0.001314375 -0.006901253 -0.003791389 0.000007193 0.000003550 -0.000005353 -0.000004365 0.000002383 0.000003276 -0.000005521 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