Gaussian 16 GINC-IRENE4046 PENASFRA me_naphtoxanthene ES64L-G16RevC.02 24-Nov-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 305.05249999999984 0 1 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHCHHHCHHHC3HC3HC3C3C3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;/rC:-1.876,1.5492,1.1302;-.5551,1.6384,1.5888;.1971,2.7922,1.3361;-.3561,3.8365,.5848;-1.663,3.7277,.0883;-2.4479,2.6124,.417;-.1223,.8265,2.1349;1.1949,2.8744,1.7138;-2.175,4.7265,-.7411;-3.8365,2.5401,.0566;-3.4426,4.5719,-1.3042;-4.229,3.4573,-.9767;-3.9249,5.5295,-2.2079;-5.4361,3.2381,-1.6556;-5.1531,5.3303,-2.8506;-5.8975,4.1728,-2.5918;-5.5207,6.0602,-3.5412;-6.8203,4.004,-3.1064;-2.7643,.1935,1.4392;-6.2242,2.0287,-1.3778;-3.6674,.095,2.8166;-4.6486,.4778,2.6279;-3.7367,-.9271,3.1254;-3.2026,.6704,3.5897;-2.7495,-1.0638,.3708;-1.9604,-1.7397,.6263;-3.6869,-1.5781,.4121;-2.5917,-.689,-.6189;-7.1677,2.2993,-.2834;-7.824,3.0954,-.567;-7.7413,1.419,-.0812;-6.6244,2.5805,.5945;-6.9706,1.6424,-2.5839;-7.5443,.7621,-2.3817;-7.6269,2.4385,-2.8674;-6.2839,1.4454,-3.3805;-3.1767,6.6847,-2.4719;-3.5612,7.4317,-3.1345;-1.924,6.8595,-1.8701;-1.357,7.7467,-2.0604;-1.412,5.8673,-1.0246;-.1341,6.0104,-.4694;.3991,4.9884,.3262;.4359,6.8962,-.6574;1.3833,5.0861,.7347; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_naphtoxanthene.log nprocshared=128 mem=30GB chk=me_naphtoxanthene.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_naphtoxanthene 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 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4011 1.4022 1.65 1.4003 1.07 1.4004 1.07 1.4022 1.4015 1.4028 1.3956 1.4363 1.3956 1.4014 1.4363 1.4028 1.4022 1.4022 1.4004 1.4015 1.4011 1.47 1.4003 1.07 1.07 1.65 1.65 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.4007 1.07 1.4006 1.4006 1.4007 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 21 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 25 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 120.1763 119.9093 119.9131 119.9942 120.0023 120.0031 119.9332 120.0337 120.0328 120.0171 119.932 120.0506 120.0157 119.7832 120.1991 119.5903 118.9297 121.4733 119.5795 120.206 120.206 114.3641 120.1991 119.7832 120.0157 121.4733 118.9297 119.5903 120.0171 120.0506 119.932 120.1763 119.9131 119.9093 119.9332 120.0328 120.0337 119.9942 120.0023 120.0031 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 120.0219 119.9569 120.021 120.0678 119.8624 120.0689 119.9849 119.9849 120.0289 119.8624 120.0689 120.0678 119.9569 120.0219 120.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 1 1 1 21 21 21 14 14 14 33 33 33 14 14 14 29 29 29 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 45 0.0602 179.8418 -179.5275 0.2541 4.2232 -174.8484 -176.1891 4.7393 89.7944 -90.2056 -89.7944 90.2056 -2.2432 177.9709 177.9752 -1.8106 0.1243 -179.6796 179.9101 0.1063 4.1815 -175.3123 -176.0149 4.4913 177.474 -2.3944 -2.3298 177.8018 -6.3384 172.7089 173.1534 -7.7993 175.7792 -3.168 -3.7137 177.3391 -162.8973 18.0492 3.7137 -175.7792 -177.3391 3.168 179.2565 -0.316 0.316 -179.2565 -18.0492 162.8973 7.7993 -173.1534 -172.7089 6.3384 175.3123 -4.4913 -4.1815 176.0149 174.8484 -4.7393 -4.2232 176.1891 -0.1243 -179.9101 179.6796 -0.1063 -177.8018 2.3298 2.3944 -177.474 -0.0602 -179.8418 179.5275 -0.2541 89.7944 -150.2056 -89.7944 30.2056 2.2432 -177.9752 -177.9709 1.8106 90.0 -150.0 -30.0 -90.0 30.0 150.0 90.0 -150.0 -30.0 -90.0 30.0 150.0 60.0 180.0 -60.0 -60.0 60.0 180.0 180.0 -60.0 60.0 -60.0 60.0 180.0 -179.1978 1.1584 0.9338 -178.71 -2.4835 177.0889 177.8728 -2.5548 2.4835 -177.8728 -177.0889 2.5548 -1.1584 178.71 179.1978 -0.9338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00212 0.00665 0.00730 0.00759 0.00874 0.01370 0.01534 0.01659 0.01751 0.01922 0.01985 0.02035 0.02054 0.02068 0.02071 0.02073 0.02074 0.02075 0.02077 0.02078 0.02079 0.02080 0.02082 0.02085 0.02085 0.02092 0.02097 0.02100 0.02105 0.02149 0.02593 0.02758 0.03982 0.04945 0.06223 0.06461 0.07040 0.07212 0.07500 0.07569 0.07574 0.13575 0.14940 0.15539 0.15858 0.15967 0.15989 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16013 0.16043 0.16054 0.16109 0.16131 0.16204 0.16303 0.16518 0.19554 0.20380 0.20765 0.21700 0.22067 0.22184 0.22468 0.22600 0.22703 0.23018 0.24186 0.24430 0.24523 0.24727 0.24820 0.25059 0.25086 0.25375 0.25803 0.31968 0.32815 0.34829 0.35842 0.36035 0.36596 0.36777 0.36981 0.37080 0.37174 0.37209 0.37225 0.37230 0.37230 0.37230 0.37230 0.37230 0.37230 0.37231 0.37236 0.37251 0.37260 0.37291 0.37347 0.37827 0.38389 0.39185 0.39768 0.40070 0.41001 0.42441 0.42877 0.43506 0.44185 0.44346 0.44582 0.44913 0.45013 0.45283 0.45354 0.45412 0.45480 0.45549 0.45680 0.45910 0.46440 0.50912 0.56267 -3.29813859e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 2.68588 2.62601 2.97311 2.59353 2.04946 2.66651 2.04940 2.66334 2.70197 2.66624 2.69064 2.57781 2.69279 2.63172 2.58096 2.64718 2.66589 2.63065 2.65459 2.70779 2.66778 2.66159 2.60416 2.04944 2.04614 2.97798 2.97335 2.75678 2.73928 2.08093 2.06898 2.06388 2.08248 2.06956 2.05844 2.08180 2.06466 2.05579 2.06405 2.08415 2.06251 2.05032 2.56862 2.05051 2.70645 2.69829 2.57316 2.05098 2.04992 2.02003 2.09029 2.17259 2.15472 2.06248 2.06579 2.09319 2.10467 2.08528 2.06737 2.15663 2.05917 2.09146 2.09785 2.09384 2.13913 2.05714 2.08652 2.06701 2.11014 2.10602 2.13078 2.08041 2.09866 2.10387 2.10765 2.05085 2.12460 2.05791 2.05984 2.16543 2.03842 2.09594 2.14823 2.10387 2.08770 2.09158 2.13763 2.07298 2.07257 2.08700 2.14942 2.04607 2.02097 2.03529 1.95471 1.83805 1.96507 2.03698 1.84195 1.85850 1.90833 1.83371 1.96197 2.02595 1.84297 1.87271 1.91337 1.94927 1.90236 1.92987 1.89421 1.90212 1.88456 1.89307 1.97895 1.92471 1.88015 1.88611 1.89824 2.06657 2.11784 2.09878 2.09734 2.11490 2.07094 2.06897 2.06357 2.15065 2.11859 2.07058 2.09402 2.11704 2.06774 2.09841 -0.02610 3.13744 3.09125 -0.02839 0.00107 -3.11000 -3.11499 0.05712 0.60449 -2.49565 -2.56359 0.61946 0.02899 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0.00020 0.00006 0.00007 -0.00007 0.00005 0.00004 0.00005 0.00004 0.00011 0.00005 0.00005 -0.00002 -0.00008 -0.00008 -0.00039 -0.00035 -0.00028 -0.00026 -0.00021 -0.00014 -0.00008 -0.00008 -0.00010 0.00004 0.00004 0.00002 -0.00003 -0.00006 -0.00005 -0.00018 -0.00020 -0.00019 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00006 0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00005 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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-0.00000 0.00002 0.00005 0.00004 0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00003 -0.00006 -0.00002 -0.00005 0.00002 -0.00004 0.00000 -0.00006 0.00000 0.00003 -0.00000 0.00003 0.00060 0.00063 0.00046 0.00052 0.00055 0.00038 -0.00048 -0.00039 -0.00038 -0.00039 -0.00031 -0.00030 -0.00010 -0.00008 -0.00010 -0.00003 -0.00001 -0.00003 0.00006 0.00004 0.00005 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00004 0.00003 0.00006 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00001 0.00001 2.68588 2.62601 2.97311 2.59353 2.04946 2.66651 2.04940 2.66333 2.70198 2.66624 2.69065 2.57780 2.69279 2.63172 2.58096 2.64719 2.66589 2.63065 2.65459 2.70778 2.66779 2.66160 2.60415 2.04944 2.04614 2.97799 2.97335 2.75678 2.73928 2.08090 2.06899 2.06389 2.08248 2.06955 2.05844 2.08180 2.06466 2.05579 2.06405 2.08416 2.06251 2.05033 2.56863 2.05051 2.70644 2.69829 2.57315 2.05098 2.04992 2.02002 2.09025 2.17263 2.15472 2.06248 2.06578 2.09319 2.10467 2.08529 2.06737 2.15664 2.05917 2.09146 2.09785 2.09383 2.13913 2.05714 2.08651 2.06701 2.11014 2.10601 2.13079 2.08041 2.09866 2.10386 2.10764 2.05086 2.12461 2.05791 2.05983 2.16543 2.03842 2.09593 2.14824 2.10388 2.08769 2.09159 2.13762 2.07299 2.07257 2.08698 2.14938 2.04612 2.02093 2.03527 1.95472 1.83823 1.96499 2.03691 1.84192 1.85854 1.90830 1.83376 1.96202 2.02588 1.84300 1.87265 1.91339 1.94928 1.90236 1.92986 1.89422 1.90213 1.88455 1.89307 1.97895 1.92471 1.88014 1.88612 1.89825 2.06658 2.11783 2.09877 2.09734 2.11490 2.07094 2.06897 2.06356 2.15065 2.11859 2.07058 2.09402 2.11704 2.06774 2.09841 -0.02609 3.13744 3.09128 -0.02838 0.00105 -3.11010 -3.11503 0.05701 0.60459 -2.49547 -2.56348 0.61965 0.02900 -3.12148 -3.13457 -0.00186 -0.00609 3.12992 -3.13890 -0.00289 -0.01756 3.13363 3.12930 -0.00269 -3.13799 0.00499 -0.00196 3.14102 0.02025 3.13091 -3.13092 -0.02026 -3.14069 0.00739 0.01051 -3.12460 3.13220 0.02009 -0.00038 -3.11799 3.13474 0.01713 3.13099 -0.00719 -0.00397 3.14104 -0.00988 3.11803 -0.00021 -3.12753 3.11733 -0.00999 3.11760 -0.01864 0.00031 -3.13593 -3.11811 -0.01267 0.00965 3.11510 0.00921 -3.14031 -3.13808 -0.00442 -3.13498 0.00757 0.01232 -3.12831 0.00009 -3.13983 -3.10417 0.03910 1.12165 -2.80492 -2.05846 0.29815 -0.00962 3.13030 3.13991 -0.00335 1.77296 -2.51179 -0.28400 -1.40774 0.59069 2.81848 1.60639 -2.68111 -0.45878 -1.49457 0.50111 2.72344 1.28166 -2.90872 -0.83971 -1.11006 0.98274 3.05175 2.91362 -1.28200 0.85134 -0.98446 1.10310 -3.04674 -3.14070 0.00548 0.00187 -3.13514 -0.00732 3.13068 3.13879 -0.00640 0.00251 -3.13997 -3.13550 0.00521 0.00209 -3.14092 -3.13861 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001207 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.425101e-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 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4213 1.3896 1.5733 1.3724 1.0845 1.4111 1.0845 1.4094 1.4298 1.4109 1.4238 1.3641 1.425 1.3926 1.3658 1.4008 1.4107 1.3921 1.4047 1.4329 1.4117 1.4085 1.3781 1.0845 1.0828 1.5759 1.5734 1.4588 1.4496 1.1012 1.0949 1.0922 1.102 1.0952 1.0893 1.1016 1.0926 1.0879 1.0922 1.1029 1.0914 1.085 1.3593 1.0851 1.4322 1.4279 1.3617 1.0853 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 21 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 25 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 115.739 119.7648 124.4802 123.4561 118.1713 118.361 119.9312 120.5889 119.4779 118.4517 123.5659 117.9817 119.8316 120.198 119.9681 122.5632 117.8654 119.5485 118.431 120.902 120.666 122.0844 119.1985 120.2442 120.5429 120.7592 117.5053 121.7307 117.9093 118.02 124.07 116.7926 120.0883 123.0846 120.543 119.6165 119.8389 122.4769 118.7733 118.7497 119.5761 123.1527 117.231 115.7931 116.6136 111.9967 105.3127 112.5904 116.7101 105.536 106.4844 109.339 105.0641 112.4124 116.0784 105.5945 107.2986 109.6279 111.685 108.9971 110.5735 108.5303 108.9835 107.9772 108.4648 113.3854 110.2778 107.7247 108.0663 108.7613 118.4059 121.3431 120.251 120.1688 121.1746 118.6561 118.5431 118.2336 123.2229 121.3861 118.6354 119.9785 121.2972 118.473 120.2298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 1 1 1 21 21 21 14 14 14 33 33 33 14 14 14 29 29 29 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 -1.4953 179.7621 177.1158 -1.6268 0.0615 -178.1899 -178.4758 3.2728 34.6349 -142.99 -146.8829 35.4922 1.6611 -178.8485 -179.5986 -0.1081 -0.3481 179.3323 -179.8442 -0.1638 -1.0064 179.5448 179.2952 -0.1536 -179.7947 0.2848 -0.1128 179.9666 1.1594 179.3825 -179.3905 -1.1674 -179.9506 0.4231 0.6013 -179.025 179.4698 1.1638 -0.019 -178.6443 179.6082 0.9829 179.3903 -0.4125 -0.2277 179.9695 -0.5765 178.6394 -0.0092 -179.1916 178.6119 -0.5705 178.6246 -1.07 0.018 -179.6766 -178.6576 -0.728 0.5503 178.4799 0.527 -179.9276 -179.7985 -0.253 -179.6201 0.4347 0.7057 -179.2395 0.0072 -179.8952 -177.8546 2.2429 64.2649 -160.7077 -117.941 17.0864 -0.5515 179.351 179.9041 -0.1935 101.5486 -143.9509 -16.2984 -80.6876 33.8128 161.4653 92.0668 -153.5936 -26.2643 -85.6101 28.7295 156.0587 73.4392 -166.6528 -48.1062 -63.6002 56.3077 174.8544 166.9346 -73.4557 48.7754 -56.4045 63.2052 -174.5637 -179.9477 0.3142 0.1082 -179.63 -0.4201 179.3722 179.8379 -0.3698 0.1447 -179.9056 -179.6482 0.3015 0.1192 -179.9616 -179.8298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.05249999999984 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|42 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|43 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88476 0.21800 0.22407 0.19668 0.74467 0.51799 0.52683 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0.00567 0.00676 0.00492 1.10421 0.88492 0.20858 0.21405 0.22815 0.72453 0.49635 0.50673 0.53768 0.51370 0.37146 0.36468 0.35887 0.15368 -0.01074 -0.00288 -0.03367 0.00598 0.00838 0.00376 0.00985 0.00285 0.26257 0.48540 0.04377 -0.00963 0.01074 0.00609 0.00800 0.26781 0.48084 0.05789 0.01655 0.00506 0.01289 0.00611 0.27028 0.48193 0.07746 0.00906 0.00929 0.00584 0.00928 1.10420 0.88490 0.21112 0.21674 0.22426 0.72381 0.50399 0.51341 0.52596 0.51535 0.34706 0.38170 0.37770 0.14278 0.01845 -0.01730 -0.01416 0.00577 0.00612 0.00735 0.00100 0.01065 0.26248 0.48517 0.04967 -0.01032 0.00826 0.00931 0.00721 0.26861 0.48270 0.05990 0.01705 0.00986 0.00749 0.00652 0.26919 0.45746 0.04980 -0.06988 0.00590 0.00931 0.01045 1.10437 0.88489 0.22126 0.22415 0.19039 0.73856 0.52317 0.52749 0.46939 0.49909 0.35627 0.34659 0.18123 0.09215 -0.01305 0.06564 -0.02685 0.01768 0.01841 0.01016 0.00806 0.01128 0.27182 0.48437 0.06100 -0.01255 0.00954 0.00764 0.00345 0.27341 0.48255 0.05220 -0.00334 0.00550 0.01230 0.00346 0.27341 0.46409 0.06235 -0.01185 0.01067 0.00538 0.00710 1.10436 0.88491 0.20531 0.22122 0.21025 0.73771 0.49761 0.52232 0.50254 0.48957 0.25687 0.34966 0.26284 0.06999 -0.00672 0.02249 -0.02396 0.01604 0.01519 0.00652 0.01354 0.01524 0.27300 0.48105 0.04412 -0.00362 0.00494 0.01220 0.00429 0.27204 0.48273 0.07210 0.00439 0.00986 0.00724 0.00380 0.27301 0.47775 0.04845 0.00540 0.00509 0.00475 0.01167 1.10441 0.88467 0.22530 0.21265 0.20034 0.75482 0.51083 0.49962 0.47619 0.45317 0.19012 0.24249 0.31002 0.14702 0.03488 0.01060 0.07808 0.00756 0.01055 0.01076 0.01375 0.01544 0.27169 0.49583 0.03874 -0.01689 0.00551 0.00959 0.00968 1.10441 0.88467 0.22587 0.21316 0.19925 0.75483 0.51003 0.49915 0.47738 0.45663 0.21382 0.27903 0.26521 0.05797 0.04391 0.07827 0.03710 0.01204 0.01037 0.00851 0.01070 0.01647 0.27175 0.49530 0.03792 -0.02604 0.00772 0.01157 0.00549 1.10435 0.88485 0.21994 0.21975 0.20020 0.75619 0.51527 0.51398 0.48938 0.36272 0.20839 0.25771 0.24757 -0.09959 -0.04590 -0.03852 -0.09770 0.01268 0.01339 0.01235 0.01736 0.01787 1.10443 0.88465 0.21568 0.22066 0.20052 0.75737 0.50386 0.50397 0.47551 0.45682 0.23012 0.26400 0.25823 0.05787 0.08107 0.06964 0.02338 0.01234 0.01107 0.00793 0.01203 0.01523 1.10440 0.88468 0.21630 0.22000 0.20308 0.75410 0.50243 0.50714 0.47985 0.44941 0.27165 0.18973 0.28413 0.11364 0.07102 -0.00317 0.06136 0.00917 0.01038 0.01015 0.01508 0.01251 0.27175 0.49510 0.03578 -0.02406 0.00803 0.01133 0.00529 0.27168 0.49516 0.03693 -0.02145 0.01261 0.00471 0.00748 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 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C H C H C C C H H 0.251566 -0.144946 -0.371846 0.171543 0.061595 -0.156865 0.207051 0.201500 -0.046150 0.013232 0.162181 -0.251423 0.410089 -0.130024 -0.302428 -0.263599 0.201581 0.204686 0.130897 0.173226 -0.651135 0.193059 0.152857 0.136864 -0.690857 0.188221 0.147866 0.267769 -0.450318 0.174733 0.173912 0.188853 -0.373496 0.184014 0.147837 0.173871 -0.393275 0.185847 -0.358763 0.196288 0.227754 -0.366376 -0.367044 0.196780 0.192874 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 82 83 84 85 86 87 88 89 90 91 O O O O O V V V V V -0.349872 -0.343940 -0.316152 -0.285659 -0.254708 0.000087 0.011501 0.035552 0.038167 0.044141 1.324403 1.190396 1.310569 1.360539 1.530575 1.249553 1.377376 1.211532 0.242902 0.374001 1.000919210701D+03 -0.9929 0.6376 -0.4789 1.2734 -124.1006 -135.4774 -143.1919 1.6950 10.4585 -8.0660 10.1561 -1.2208 -8.9353 1.6950 10.4585 -8.0660 1193.8655 -1348.2390 204.8677 479.8703 -446.7160 7.5207 427.8751 -463.1726 -0.8167 50.9899 -11478.1582 -12923.7212 -2944.5878 3671.9718 -1024.8228 4101.4218 1056.8916 -1380.6706 1588.3959 -4391.5828 -2353.2452 -2612.3914 298.5637 -207.1981 1147.1592 0 -1005.1739305 5.152E-9 6.659E-6 7.5507837,-0.9076283,-6.6431554,1.2602136,7.7756168,-5.9968712 C01 [X(C22H20B1N1O1)] -0.3906284 0.2508339 -0.1884259 -0.000016281 -0.000000916 -0.000017652 0.000005317 0.000007975 0.000002949 -0.000000651 -0.000007919 0.000003403 -0.000005163 0.000001349 -0.000005639 0.000012589 0.000002739 0.000007388 0.000001294 -0.000006805 0.000006295 -0.000002059 -0.000003272 0.000003301 -0.000000755 -0.000003886 0.000000594 -0.000008067 -0.000003890 0.000001435 0.000009982 0.000015275 -0.000013291 0.000007700 0.000011369 -0.000001789 -0.000000269 -0.000017775 0.000013059 0.000001006 -0.000000550 -0.000000799 -0.000009758 0.000017383 0.000003298 0.000000072 0.000001583 -0.000000607 0.000001523 -0.000004044 -0.000000217 0.000003681 0.000001453 -0.000000080 0.000002627 -0.000000335 -0.000003195 -0.000006268 -0.000014547 0.000010117 -0.000000177 -0.000012125 -0.000008612 -0.000003885 0.000028607 -0.000006031 -0.000000759 -0.000013796 0.000004277 -0.000006548 -0.000004546 0.000003484 0.000000497 -0.000002335 -0.000002383 0.000000766 -0.000001996 0.000019612 -0.000006778 0.000002278 -0.000012122 0.000001193 -0.000000528 -0.000007814 0.000005555 -0.000006925 -0.000001929 -0.000006694 0.000013451 0.000001363 0.000002349 0.000000113 -0.000003705 0.000000703 0.000001096 -0.000001177 -0.000002220 -0.000001838 -0.000001587 0.000009694 0.000002403 -0.000002183 -0.000001400 0.000001997 -0.000001593 -0.000003873 0.000004462 0.000001161 0.000000021 0.000001598 0.000001063 -0.000000394 -0.000000692 -0.000001849 0.000003099 0.000000208 0.000000848 0.000004784 -0.000003879 0.000006521 0.000003510 -0.000001240 0.000001085 -0.000002199 0.000003483 -0.000003765 0.000004618 -0.000002049 0.000002250 0.000000876 0.000002095 0.000001264 0.000000577 -0.000001227 0.000000846 0.000000160 -0.000003802 0.000002402 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHCHHHCHHHC3HC3HC3C3C3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;/rC:-2.1446,1.6371,1.2048;-.9137,1.8322,1.8881;-.0944,2.913,1.6775;-.4778,3.9202,.7667;-1.7041,3.779,.0865;-2.5036,2.6382,.3104;-.5972,1.0765,2.5987;.8447,3.006,2.2119;-2.1318,4.7778,-.8336;-3.6954,2.5135,-.3414;-3.3786,4.5975,-1.4997;-4.1378,3.4515,-1.2302;-3.8259,5.549,-2.4402;-5.3548,3.214,-1.863;-5.0481,5.3076,-3.0893;-5.7836,4.1787,-2.8002;-5.4176,6.0204,-3.8184;-6.7267,4.0269,-3.31;-2.9834,.3316,1.464;-6.0744,2.0345,-1.5897;-2.9953,-.3126,2.9022;-3.9524,-.0043,3.351;-3.0241,-1.4066,2.8728;-2.2117,.0102,3.5911;-3.7858,-.4141,.3345;-3.0876,-1.169,-.0621;-4.6365,-.979,.7301;-4.1119,.1983,-.5052;-6.5571,1.8882,-.2208;-7.408,2.5571,-.0155;-6.8815,.8564,-.0665;-5.7611,2.0998,.4899;-7.0753,1.6443,-2.5629;-7.3808,.617,-2.3521;-7.9795,2.2753,-2.5381;-6.6551,1.6725,-3.5698;-3.0033,6.6977,-2.679;-3.3444,7.4366,-3.3965;-1.8215,6.8683,-2.0296;-1.2139,7.746,-2.2245;-1.3485,5.9017,-1.0845;-.1089,6.0303,-.3878;.308,5.0842,.4984;.506,6.9043,-.5772;1.253,5.2012,1.018; Gaussian 16 GINC-IRENE4046 PENASFRA me_naphtoxanthene ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHCHHHCHHHC3HC3HC3C3C3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;/rC:-2.1446,1.6371,1.2048;-.9137,1.8322,1.8881;-.0944,2.913,1.6775;-.4778,3.9202,.7667;-1.7041,3.779,.0865;-2.5036,2.6383,.3104;-.5972,1.0765,2.5987;.8447,3.006,2.2119;-2.1318,4.7778,-.8336;-3.6954,2.5135,-.3414;-3.3786,4.5975,-1.4997;-4.1378,3.4515,-1.2302;-3.8259,5.549,-2.4402;-5.3548,3.214,-1.863;-5.0481,5.3076,-3.0893;-5.7836,4.1787,-2.8002;-5.4176,6.0204,-3.8184;-6.7267,4.0269,-3.31;-2.9834,.3316,1.464;-6.0744,2.0345,-1.5897;-2.9953,-.3126,2.9022;-3.9524,-.0043,3.351;-3.0241,-1.4066,2.8728;-2.2117,.0102,3.5911;-3.7858,-.4141,.3345;-3.0876,-1.169,-.0621;-4.6365,-.979,.7301;-4.1119,.1983,-.5052;-6.5571,1.8882,-.2208;-7.408,2.5571,-.0155;-6.8815,.8564,-.0665;-5.7611,2.0998,.4899;-7.0753,1.6443,-2.5629;-7.3808,.617,-2.3521;-7.9795,2.2753,-2.5381;-6.6551,1.6725,-3.5698;-3.0033,6.6977,-2.679;-3.3443,7.4366,-3.3965;-1.8215,6.8683,-2.0296;-1.2139,7.746,-2.2245;-1.3485,5.9017,-1.0845;-.1089,6.0303,-.3877;.308,5.0842,.4984;.506,6.9043,-.5772;1.253,5.2012,1.018; me_naphtoxanthene Redundant internal coordinates found in file. (old form). Charge = 0 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4213 1.3896 1.5733 1.3724 1.0845 1.4111 1.0845 1.4094 1.4298 1.4109 1.4238 1.3641 1.425 1.3926 1.3658 1.4008 1.4107 1.3921 1.4047 1.4329 1.4117 1.4085 1.3781 1.0845 1.0828 1.5759 1.5734 1.4588 1.4496 1.1012 1.0949 1.0922 1.102 1.0952 1.0893 1.1016 1.0926 1.0879 1.0922 1.1029 1.0914 1.085 1.3593 1.0851 1.4322 1.4279 1.3617 1.0853 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 21 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 25 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 115.739 119.7648 124.4802 123.4561 118.1713 118.361 119.9312 120.5889 119.4779 118.4517 123.5659 117.9817 119.8316 120.198 119.9681 122.5632 117.8654 119.5485 118.431 120.902 120.666 122.0844 119.1985 120.2442 120.5429 120.7592 117.5053 121.7307 117.9093 118.02 124.07 116.7926 120.0883 123.0846 120.543 119.6165 119.8389 122.4769 118.7733 118.7497 119.5761 123.1527 117.231 115.7931 116.6136 111.9967 105.3127 112.5904 116.7101 105.536 106.4844 109.339 105.0641 112.4124 116.0784 105.5945 107.2986 109.6279 111.685 108.9971 110.5735 108.5303 108.9835 107.9772 108.4648 113.3854 110.2778 107.7247 108.0663 108.7613 118.4059 121.3431 120.251 120.1688 121.1746 118.6561 118.5431 118.2336 123.2229 121.3861 118.6354 119.9785 121.2972 118.473 120.2298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 1 1 1 21 21 21 14 14 14 33 33 33 14 14 14 29 29 29 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 45 -1.4953 179.7621 177.1158 -1.6268 0.0615 -178.1899 -178.4758 3.2728 34.6349 -142.99 -146.8829 35.4922 1.6611 -178.8485 -179.5986 -0.1081 -0.3481 179.3323 -179.8442 -0.1638 -1.0064 179.5448 179.2952 -0.1536 -179.7947 0.2848 -0.1128 179.9666 1.1594 179.3825 -179.3905 -1.1674 -179.9506 0.4231 0.6013 -179.025 179.4698 1.1638 -0.019 -178.6443 179.6082 0.9829 179.3903 -0.4125 -0.2277 179.9695 -0.5765 178.6394 -0.0092 -179.1916 178.6119 -0.5705 178.6246 -1.07 0.018 -179.6766 -178.6576 -0.728 0.5503 178.4799 0.527 -179.9276 -179.7985 -0.253 -179.6201 0.4347 0.7057 -179.2395 0.0072 -179.8952 -177.8546 2.2429 64.2649 -160.7077 -117.941 17.0864 -0.5515 179.351 179.9041 -0.1935 101.5486 -143.9509 -16.2984 -80.6876 33.8128 161.4653 92.0668 -153.5936 -26.2643 -85.6101 28.7295 156.0587 73.4392 -166.6528 -48.1062 -63.6002 56.3077 174.8544 166.9346 -73.4557 48.7754 -56.4045 63.2052 -174.5637 -179.9477 0.3142 0.1082 -179.63 -0.4201 179.3722 179.8379 -0.3698 0.1447 -179.9056 -179.6482 0.3015 0.1192 -179.9616 -179.8298 0.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00116 0.00251 0.00493 0.00582 0.00727 0.01068 0.01170 0.01370 0.01403 0.01439 0.01593 0.01626 0.01657 0.01716 0.01745 0.01838 0.01910 0.01973 0.02030 0.02140 0.02193 0.02209 0.02268 0.02375 0.02467 0.02517 0.02546 0.02564 0.02623 0.02684 0.02816 0.02934 0.03615 0.03864 0.04739 0.05337 0.05389 0.06090 0.06204 0.06272 0.06312 0.09864 0.10434 0.10708 0.10862 0.11299 0.11390 0.11557 0.11663 0.11788 0.11978 0.12169 0.12365 0.12492 0.12729 0.12875 0.13324 0.14972 0.16095 0.16369 0.16631 0.16967 0.17213 0.17487 0.17804 0.18581 0.19015 0.19058 0.19335 0.19756 0.19835 0.19942 0.20179 0.20914 0.21214 0.21735 0.22653 0.22972 0.24083 0.25072 0.25980 0.26821 0.27929 0.28478 0.30396 0.31069 0.31255 0.31417 0.32530 0.32688 0.32741 0.33315 0.33727 0.33861 0.33946 0.34142 0.34326 0.34524 0.34753 0.35443 0.35778 0.35888 0.35915 0.35995 0.36123 0.36164 0.36182 0.36404 0.36778 0.37241 0.37721 0.38081 0.38408 0.39507 0.40197 0.40336 0.42441 0.43204 0.43837 0.44676 0.45934 0.47653 0.49568 0.50680 0.52264 0.52760 0.52965 0.55463 Angle between quadratic step and forces= 83.56 degrees. 1 2 3 0.00154810 0.00000350 0.00000000 0.00000338 0.00000002 0.00000002 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 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 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 2.68588 2.62601 2.97311 2.59353 2.04946 2.66651 2.04940 2.66334 2.70197 2.66624 2.69064 2.57781 2.69279 2.63172 2.58096 2.64718 2.66589 2.63065 2.65459 2.70779 2.66778 2.66159 2.60416 2.04944 2.04614 2.97798 2.97335 2.75678 2.73928 2.08093 2.06898 2.06388 2.08248 2.06956 2.05844 2.08180 2.06466 2.05579 2.06405 2.08415 2.06251 2.05032 2.56862 2.05051 2.70645 2.69829 2.57316 2.05098 2.04992 2.02003 2.09029 2.17259 2.15472 2.06248 2.06579 2.09319 2.10467 2.08528 2.06737 2.15663 2.05917 2.09146 2.09785 2.09384 2.13913 2.05714 2.08652 2.06701 2.11014 2.10602 2.13078 2.08041 2.09866 2.10387 2.10765 2.05085 2.12460 2.05791 2.05984 2.16543 2.03842 2.09594 2.14823 2.10387 2.08770 2.09158 2.13763 2.07298 2.07257 2.08700 2.14942 2.04607 2.02097 2.03529 1.95471 1.83805 1.96507 2.03698 1.84195 1.85850 1.90833 1.83371 1.96197 2.02595 1.84297 1.87271 1.91337 1.94927 1.90236 1.92987 1.89421 1.90212 1.88456 1.89307 1.97895 1.92471 1.88015 1.88611 1.89824 2.06657 2.11784 2.09878 2.09734 2.11490 2.07094 2.06897 2.06357 2.15065 2.11859 2.07058 2.09402 2.11704 2.06774 2.09841 -0.02610 3.13744 3.09125 -0.02839 0.00107 -3.11000 -3.11499 0.05712 0.60449 -2.49565 -2.56359 0.61946 0.02899 -3.12149 -3.13459 -0.00189 -0.00607 3.12994 -3.13887 -0.00286 -0.01756 3.13365 3.12929 -0.00268 -3.13801 0.00497 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0.00313 0.00285 0.00253 -0.00612 -0.00547 -0.00511 -0.00549 -0.00485 -0.00448 -0.00028 -0.00027 -0.00027 0.00008 0.00009 0.00009 0.00010 0.00007 0.00008 -0.00033 -0.00036 -0.00035 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00004 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00001 2.68590 2.62597 2.97319 2.59352 2.04947 2.66652 2.04940 2.66332 2.70198 2.66626 2.69065 2.57783 2.69278 2.63173 2.58091 2.64721 2.66588 2.63065 2.65459 2.70778 2.66776 2.66166 2.60417 2.04944 2.04614 2.97793 2.97332 2.75680 2.73927 2.08089 2.06904 2.06387 2.08250 2.06948 2.05848 2.08178 2.06466 2.05580 2.06405 2.08417 2.06250 2.05032 2.56863 2.05051 2.70643 2.69830 2.57315 2.05098 2.04992 2.02000 2.09004 2.17286 2.15473 2.06245 2.06580 2.09319 2.10466 2.08530 2.06735 2.15664 2.05918 2.09147 2.09785 2.09382 2.13914 2.05714 2.08650 2.06703 2.11013 2.10600 2.13080 2.08039 2.09868 2.10386 2.10765 2.05088 2.12457 2.05792 2.05982 2.16543 2.03846 2.09585 2.14827 2.10387 2.08769 2.09160 2.13761 2.07299 2.07259 2.08700 2.14908 2.04638 2.02076 2.03524 1.95467 1.83843 1.96478 2.03699 1.84165 1.85876 1.90828 1.83375 1.96250 2.02555 1.84328 1.87207 1.91353 1.94927 1.90236 1.92987 1.89422 1.90212 1.88455 1.89308 1.97893 1.92471 1.88013 1.88612 1.89826 2.06658 2.11783 2.09877 2.09734 2.11491 2.07093 2.06897 2.06357 2.15064 2.11858 2.07057 2.09404 2.11703 2.06773 2.09843 -0.02621 3.13735 3.09094 -0.02868 0.00110 -3.11003 -3.11475 0.05731 0.60483 -2.49468 -2.56347 0.62020 0.02910 -3.12141 -3.13450 -0.00182 -0.00608 3.12992 -3.13886 -0.00286 -0.01764 3.13363 3.12923 -0.00269 -3.13801 0.00499 -0.00198 3.14101 0.02030 3.13094 -3.13095 -0.02031 -3.14071 0.00740 0.01058 -3.12450 3.13211 0.02003 -0.00035 -3.11796 3.13475 0.01713 3.13095 -0.00720 -0.00399 3.14105 -0.00971 3.11818 -0.00036 -3.12766 3.11718 -0.01012 3.11761 -0.01863 0.00032 -3.13592 -3.11791 -0.01250 0.00983 3.11525 0.00927 -3.14024 -3.13803 -0.00436 -3.13499 0.00755 0.01232 -3.12833 -0.00002 -3.13996 -3.10426 0.03899 1.12215 -2.80474 -2.05799 0.29831 -0.00962 3.13032 3.13990 -0.00334 1.77610 -2.50895 -0.28132 -1.40513 0.59300 2.82063 1.60075 -2.68619 -0.46351 -1.49967 0.49658 2.71926 1.28147 -2.90891 -0.83988 -1.10996 0.98285 3.05187 2.91366 -1.28197 0.85137 -0.98478 1.10278 -3.04706 -3.14069 0.00548 0.00187 -3.13514 -0.00731 3.13066 3.13880 -0.00642 0.00251 -3.13995 -3.13547 0.00526 0.00210 -3.14092 -3.13861 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.010564 0.001548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.670584e-08 0.000000 1.421304 0.000000 2.460583 1.372436 0.000000 2.860513 2.409818 1.411057 0.000000 2.456071 2.767757 2.423291 1.409376 0.000000 1.389626 2.380465 2.783625 2.440367 1.410913 0.000000 2.156794 1.084526 2.115153 3.384814 3.852243 3.362990 0.000000 3.438591 2.138816 1.084496 2.161778 3.407487 3.868054 2.439575 0.000000 3.744257 4.191465 3.732900 2.456078 1.423823 2.454568 5.275960 4.612379 0.000000 2.358787 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6.068335 5.733297 9.010503 9.426548 5.273475 4.504645 3.848771 3.370362 3.389405 2.153352 2.122931 1.082771 2.438492 0.000000 1.573301 2.591449 3.880150 4.431993 3.926703 2.623311 2.745307 4.729318 5.076775 2.920179 5.209353 4.280784 6.570712 5.000067 7.053858 6.389465 8.135860 7.103457 0.000000 4.838461 6.226496 6.870719 6.358490 4.995268 4.089708 6.961379 7.954239 4.862257 2.729001 3.720807 2.426426 4.258021 1.408453 3.743737 2.479418 4.613658 2.711933 4.666845 0.000000 2.721429 3.156190 4.507658 5.367908 5.131885 3.958072 2.787975 5.122014 6.372919 4.358663 6.605422 5.705254 7.974268 6.380488 8.467517 7.775840 9.546762 8.446653 1.575882 5.930156 0.000000 3.250979 3.840142 5.118110 5.844083 5.479532 4.281034 3.604452 5.776828 6.610172 4.476545 6.710765 5.741439 8.024518 6.285658 8.419907 7.660818 9.478616 8.265370 2.147687 5.750651 1.101181 0.000000 3.580538 3.989203 5.354523 6.268538 6.032972 4.816409 3.483016 5.905601 7.265086 5.113657 7.435943 6.455696 8.789292 7.014971 9.204602 8.425792 10.279204 9.025500 2.237785 6.407778 1.094857 1.748473 0.000000 2.888947 2.811557 4.070733 5.125623 5.171452 4.213649 2.174589 4.496535 6.505007 4.892118 6.951304 6.228746 8.346299 7.063311 8.985331 8.425206 10.064869 9.173049 2.285479 6.771936 1.092159 1.757252 1.784234 0.000000 2.767400 3.963430 5.147772 5.469535 4.688001 3.310837 4.185198 6.055027 5.572857 3.006055 5.352212 4.185110 6.577212 4.522638 6.786363 5.908661 7.830267 6.454034 1.573431 3.864776 2.688541 3.048814 2.829856 3.641895 0.000000 3.219962 4.187640 5.352358 5.779040 5.139897 3.869713 4.280666 6.169646 6.072342 3.742763 5.950047 4.880139 7.164624 5.252993 7.413099 6.585117 8.439564 7.126663 2.142752 4.638659 3.086867 3.708582 2.945136 3.937442 1.102002 0.000000 3.644070 4.806622 6.056072 6.426397 5.626032 4.220212 4.902382 6.936860 6.469954 3.772522 6.136090 4.870406 7.302270 4.982124 7.367468 6.354636 8.383987 6.763938 2.233616 4.065779 2.802815 2.878786 2.715468 3.878625 1.095161 1.750047 0.000000 2.977338 4.315813 5.317322 5.355066 4.355356 3.034020 4.770614 6.311391 5.000084 2.358126 4.569410 3.333094 5.697039 3.533140 5.801691 4.889352 6.824916 5.418738 2.273560 2.898209 3.621905 3.864859 3.894857 4.519521 1.089278 1.764882 1.785314 0.000000 4.643897 6.024845 6.813220 6.485529 5.217413 4.156404 6.642997 7.871082 5.320592 2.931722 4.367918 3.052191 5.078046 2.428990 4.711497 3.535260 5.596098 3.761127 4.246514 1.458825 5.223300 4.808701 5.736568 6.077826 3.645477 4.626968 3.579655 2.985968 0.000000 5.480795 6.806254 7.515388 7.106150 5.834207 4.915879 7.444040 8.559747 5.782633 3.727129 4.754154 3.601346 5.259436 2.839042 4.752159 3.608692 5.515248 3.671271 5.169024 2.128248 6.018290 5.462142 6.578139 6.818775 4.698030 5.705397 4.554276 4.082710 1.101640 0.000000 4.966278 6.355091 7.303096 7.147606 5.947321 4.741624 6.829664 8.336996 6.206909 3.601802 5.321677 3.951804 6.082094 3.334162 5.684442 4.440343 6.548834 4.538377 4.220502 2.087954 5.028091 4.582485 5.351601 5.991709 3.370236 4.300637 3.007180 2.880358 1.092569 1.781109 0.000000 3.715443 5.052134 5.846620 5.594987 4.409305 3.306592 5.671031 6.886433 4.700573 2.264832 3.984125 2.724159 4.922138 2.634864 4.858972 3.891941 5.835299 4.368699 3.433810 2.104051 4.391845 3.985519 5.046221 5.155785 3.200950 4.258762 3.286583 2.706684 1.087876 1.782354 1.763764 0.000000 6.205443 7.603447 8.265805 7.732587 6.358176 5.490397 8.302456 9.347687 6.103086 4.136961 4.849501 3.697438 5.081391 2.431905 4.219831 2.854509 4.845072 2.521230 5.889205 1.449563 7.095272 6.887996 7.434167 8.012284 4.842834 5.483626 4.865519 3.886763 2.411121 2.726406 2.624998 3.354736 0.000000 6.411681 7.828111 8.637141 8.263698 6.940440 5.912800 8.410640 9.705440 6.868023 4.606699 5.708613 4.450812 6.080243 3.329902 5.290264 3.929059 5.933016 3.601765 5.829308 2.072960 6.906802 6.683179 7.097527 7.899943 4.604904 5.183171 4.424728 3.777841 2.614704 3.037156 2.351731 3.591489 1.092249 0.000000 6.961507 8.349441 8.963947 8.360779 6.966380 6.183137 9.073172 10.048005 6.585082 4.820340 5.257319 4.225251 5.289528 2.868109 4.253505 2.917820 4.714698 2.287687 6.689956 2.141655 7.818931 7.489663 8.209125 8.715788 5.750833 6.474874 5.696233 4.837878 2.746422 2.601826 3.054153 3.757755 1.102886 1.772809 0.000000 6.568269 7.923233 8.492056 7.874982 6.505214 5.763962 8.666229 9.563068 6.131005 4.459748 4.855515 3.869742 4.930228 2.642000 4.003394 2.762742 4.527370 2.369743 6.373247 2.095014 7.695517 7.616657 8.010729 8.589838 5.275460 5.753686 5.440069 4.246507 3.357364 3.739312 3.604270 4.178857 1.091434 1.767380 1.783784 0.000000 6.436662 6.992693 6.462571 5.095618 4.225481 5.066100 8.077194 7.235750 2.801909 4.842561 2.437744 3.731487 1.432899 4.281525 2.506340 3.753675 2.754268 4.625493 7.595548 5.688894 8.960660 9.065226 9.823589 9.201281 7.763469 8.290926 8.556946 6.942367 6.465570 6.606062 7.482429 6.228022 6.490890 7.499580 6.658842 6.275420 0.000000 7.499725 8.077432 7.534679 6.157495 5.310385 6.121496 9.161914 8.284477 3.886881 5.804625 3.414684 4.604769 2.170151 4.921797 2.744012 4.113330 2.545999 4.803545 8.616080 6.316690 9.992275 10.063100 10.844820 10.259719 8.703437 9.232582 9.461601 7.832132 7.154859 7.194028 8.179260 7.030420 6.940182 7.993153 6.990058 6.649466 1.084985 0.000000 6.158815 6.444735 5.689459 4.279712 3.746390 4.882043 7.514299 6.325792 2.428314 5.032449 2.803949 4.204657 2.434542 5.085871 3.737619 4.850405 4.105031 5.811598 7.502286 6.453423 8.790064 8.984666 9.693010 8.875713 7.904522 8.370903 8.781864 7.215188 7.106300 7.338404 8.099447 6.678877 7.428176 8.371896 7.699084 7.261676 1.359257 2.123846 0.000000 7.067121 7.209439 6.311629 4.911771 4.617118 5.846183 8.253784 6.810741 3.403948 6.089504 3.888988 5.289650 3.419911 6.149498 4.625400 5.825721 4.815550 6.738029 8.468144 7.526503 9.715768 9.932371 10.631526 9.729288 8.930299 9.362840 9.826976 8.265691 8.177902 8.376788 9.178514 7.741084 8.467656 9.427013 8.706326 8.264537 2.123066 2.451169 1.085082 0.000000 4.905211 5.058272 4.258404 2.848057 2.450193 3.732284 6.116597 4.905237 1.392648 4.187999 2.448324 3.715448 2.845975 4.886667 4.249546 5.057865 4.903641 6.114928 6.339863 6.127312 7.564551 7.831628 8.478166 7.570745 6.916875 7.352797 7.838857 6.363978 6.631974 7.003265 7.556778 6.033561 7.287439 8.119242 7.696303 7.226423 2.431910 3.418288 1.432193 2.172341 0.000000 5.097072 4.842615 3.739395 2.433366 2.799612 4.210458 5.804904 4.100420 2.420681 5.023211 3.739008 4.857164 4.273235 6.134106 5.675952 6.438239 6.320794 7.506598 6.645842 7.280003 7.706278 8.072606 8.627714 7.516290 7.454640 7.797946 8.418994 7.074595 7.665787 8.091872 8.528813 6.940223 8.514657 9.275911 8.981681 8.483382 3.751390 4.636691 2.516124 2.745594 1.427871 0.000000 4.289125 3.741551 2.503292 1.429822 2.433458 3.731372 4.614329 2.746425 2.796589 4.831230 4.221377 5.041720 5.093203 6.414125 6.450533 6.986319 7.231481 8.069036 5.861176 7.375371 6.768680 7.223648 7.672796 6.454402 6.856947 7.137689 7.827185 6.664450 7.606662 8.135515 8.359561 6.763195 8.701609 9.338014 9.262450 8.756373 4.864560 5.834736 3.756116 4.100649 2.432712 1.361657 0.000000 6.159921 5.815452 4.623316 3.417445 3.884929 5.295755 6.728036 4.805238 3.397924 6.081645 4.611137 5.823531 4.906460 7.044201 6.301448 7.206267 6.810030 8.249876 7.716458 8.248778 8.743496 9.112472 9.666246 8.502339 8.532909 8.851979 9.502733 8.142548 8.670420 9.046829 9.561051 7.968630 9.438624 10.241195 9.862918 9.359932 4.095803 4.801816 2.743708 2.525883 2.168436 1.085332 2.123427 0.000000 4.927640 4.099030 2.736190 2.167951 3.411001 4.602369 4.789060 2.532011 3.881357 5.792974 5.306110 6.097286 6.154319 7.477452 7.522319 8.070847 8.280067 9.153528 6.469936 8.397596 7.211139 7.722510 8.086926 6.750731 7.575559 7.783772 8.541974 7.492119 8.573739 9.114421 9.285696 7.687392 9.738370 10.339975 10.317286 9.799859 5.832955 6.754320 4.638892 4.803646 3.417507 2.125601 1.084772 2.450122 0.000000 0.2662676 0.2616430 0.1355360 1 -1005.17393047 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.07D-14 1.00D-09 XBig12= 1.91D+02 5.48D+00. AX will form 44 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.07D-14 1.00D-09 XBig12= 1.94D+01 5.98D-01. 135 vectors produced by pass 2 Test12= 5.07D-14 1.00D-09 XBig12= 5.83D-01 1.02D-01. 135 vectors produced by pass 3 Test12= 5.07D-14 1.00D-09 XBig12= 7.16D-03 8.71D-03. 135 vectors produced by pass 4 Test12= 5.07D-14 1.00D-09 XBig12= 7.10D-05 6.63D-04. 135 vectors produced by pass 5 Test12= 5.07D-14 1.00D-09 XBig12= 6.05D-07 5.79D-05. 135 vectors produced by pass 6 Test12= 5.07D-14 1.00D-09 XBig12= 4.10D-09 3.76D-06. 65 vectors produced by pass 7 Test12= 5.07D-14 1.00D-09 XBig12= 2.47D-11 3.54D-07. 5 vectors produced by pass 8 Test12= 5.07D-14 1.00D-09 XBig12= 1.55D-13 2.63D-08. 3 vectors produced by pass 9 Test12= 5.07D-14 1.00D-09 XBig12= 9.46D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1018 with 138 vectors. Isotropic polarizability for W= 0.000000 351.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 82 83 84 85 86 87 88 89 90 91 O O O O O V V V V V -0.349872 -0.343940 -0.316152 -0.285659 -0.254708 0.000087 0.011501 0.035552 0.038167 0.044141 1.324403 1.190396 1.310569 1.360539 1.530575 1.249553 1.377376 1.211532 0.242903 0.374001 1.000919210246D+03 PT170308.600S 2022-11-24T15:47:37.000 -10.31076 -10.30985 -10.30878 -10.30840 -10.30605 -10.30435 -10.30384 -10.30170 -10.29982 -10.29598 -10.29593 -10.29529 -10.29521 -10.29512 -10.29111 -10.28628 -10.27368 -10.24775 -10.23986 -6.84348 -1.21363 -1.04875 -1.00420 -0.97976 -0.93842 -0.91628 -0.89579 -0.87402 -0.85960 -0.83524 -0.81576 -0.80793 -0.80204 -0.76832 -0.76100 -0.75652 -0.73552 -0.72849 -0.69865 -0.66449 -0.65996 -0.64320 -0.61436 -0.61130 -0.58971 -0.57532 -0.57311 -0.56732 -0.55274 -0.54914 -0.54833 -0.52986 -0.52365 -0.51892 -0.51398 -0.50814 -0.49554 -0.49417 -0.49055 -0.48503 -0.47961 -0.47698 -0.47409 -0.46757 -0.46000 -0.45861 -0.45463 -0.45250 -0.44820 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3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 42 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 43 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|42 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|43 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88476 0.21800 0.22407 0.19668 0.74467 0.51799 0.52683 0.47371 0.48058 0.24304 0.24390 0.27743 -0.01004 -0.15970 -0.10740 -0.16268 0.01014 0.00911 0.01199 0.00923 0.01177 1.10447 0.88464 0.22081 0.21896 0.19316 0.75879 0.50755 0.50015 0.46464 0.45107 0.21480 0.25233 0.31064 -0.06024 -0.11871 0.15403 0.02651 0.00694 0.01108 0.01240 0.01586 0.01507 1.10435 0.88470 0.22002 0.22266 0.20038 0.74991 0.50488 0.50997 0.48153 0.46473 0.28231 0.19234 0.29580 0.07432 0.04180 0.02470 0.06041 0.00760 0.01006 0.01155 0.01607 0.01176 1.10442 0.88479 0.21734 0.21974 0.19807 0.76264 0.51128 0.51458 0.48231 0.34822 0.23488 0.18336 0.27499 -0.01677 -0.04332 -0.13171 0.00807 0.01305 0.01331 0.01310 0.01892 0.01717 1.10430 0.88479 0.22343 0.21924 0.20399 0.75417 0.51993 0.51396 0.49702 0.36397 0.25042 0.21226 0.30980 -0.05078 -0.07571 0.00996 -0.07242 0.01228 0.01244 0.01145 0.01570 0.01823 1.10463 0.88451 0.18424 0.23806 0.19302 0.76489 0.45565 0.53894 0.46998 0.43700 0.02496 0.22360 0.21446 0.20067 0.05110 0.08812 -0.03693 0.02089 0.02616 0.01592 0.03051 0.02648 0.27371 0.48963 0.05196 -0.04722 0.00540 0.00991 0.00956 0.27178 0.49535 0.04148 -0.03516 0.01243 0.00473 0.00790 1.10435 0.88477 0.22103 0.22254 0.19883 0.75863 0.51681 0.51641 0.48594 0.36641 0.25103 0.23131 0.30338 -0.06203 -0.05539 -0.07215 0.09933 0.01175 0.01322 0.01375 0.01913 0.01711 1.08447 0.90854 0.31116 0.34156 0.32321 0.98502 0.67243 0.72036 0.69123 0.87635 0.44924 0.54040 0.49333 -0.08376 -0.12401 -0.11704 -0.10140 0.00264 0.00259 0.00359 0.00405 0.00282 1.10430 0.88477 0.22117 0.22070 0.20465 0.75506 0.51828 0.51503 0.49675 0.35426 0.25414 0.19361 0.31212 -0.03727 0.01376 -0.07221 -0.17342 0.01230 0.01404 0.01189 0.01710 0.01680 1.10450 0.88459 0.22709 0.20765 0.19149 0.75675 0.52114 0.49366 0.47373 0.42984 0.19668 0.09522 0.15727 0.17733 0.06307 0.06946 0.08730 0.02285 0.01821 0.02346 0.02508 0.02505 1.10437 0.88483 0.22251 0.21635 0.19979 0.75796 0.51789 0.51121 0.48703 0.34545 0.19736 0.20502 0.28990 -0.07042 -0.09405 -0.19803 -0.06204 0.01259 0.01297 0.01338 0.01759 0.01827 1.10442 0.88479 0.21676 0.20383 0.21179 0.75333 0.50622 0.49228 0.50181 0.38443 0.17977 0.09095 0.32305 0.27167 -0.06017 0.09380 -0.12430 0.01323 0.01447 0.01383 0.03272 0.02135 1.10437 0.88470 0.22023 0.22056 0.20021 0.75187 0.50818 0.50608 0.47946 0.45416 0.20620 0.24838 0.31849 0.15298 0.05033 -0.11467 0.05254 0.00668 0.01076 0.01216 0.01498 0.01375 1.10439 0.88467 0.21827 0.21956 0.20258 0.75221 0.50309 0.50342 0.48303 0.45219 0.27350 0.21407 0.30009 0.07727 0.16561 -0.23133 0.08417 0.00901 0.00925 0.01197 0.01483 0.01176 0.27177 0.49531 0.03794 -0.03164 0.00589 0.00913 0.01001 0.27274 0.48802 0.04138 -0.03241 0.01293 0.00502 0.00765 1.13282 0.85392 0.09576 0.15523 0.20082 0.66172 0.21777 0.33339 0.41863 0.35273 0.04123 0.03398 0.05765 0.11054 0.02639 0.02936 0.02891 0.02996 0.02304 0.03132 0.01651 0.01742 1.09533 0.89602 0.27938 0.28266 0.23109 0.83801 0.63093 0.63519 0.55266 0.70611 0.45987 0.46780 0.30985 -0.38382 -0.09886 -0.01453 -0.09590 0.00834 0.00928 0.00567 0.00676 0.00492 1.10421 0.88492 0.20858 0.21405 0.22815 0.72453 0.49635 0.50673 0.53768 0.51370 0.37146 0.36468 0.35887 0.15368 -0.01074 -0.00288 -0.03367 0.00598 0.00838 0.00376 0.00985 0.00285 0.26257 0.48540 0.04377 -0.00963 0.01074 0.00609 0.00800 0.26781 0.48084 0.05789 0.01655 0.00506 0.01289 0.00611 0.27028 0.48193 0.07746 0.00906 0.00929 0.00584 0.00928 1.10420 0.88490 0.21112 0.21674 0.22426 0.72381 0.50399 0.51341 0.52596 0.51535 0.34706 0.38170 0.37770 0.14278 0.01845 -0.01730 -0.01416 0.00577 0.00612 0.00735 0.00100 0.01065 0.26248 0.48517 0.04967 -0.01032 0.00826 0.00931 0.00721 0.26861 0.48270 0.05990 0.01705 0.00986 0.00749 0.00652 0.26919 0.45746 0.04980 -0.06988 0.00590 0.00931 0.01045 1.10437 0.88489 0.22126 0.22415 0.19039 0.73856 0.52317 0.52749 0.46939 0.49909 0.35627 0.34659 0.18123 0.09215 -0.01305 0.06564 -0.02685 0.01768 0.01841 0.01016 0.00806 0.01128 0.27182 0.48437 0.06100 -0.01255 0.00954 0.00764 0.00345 0.27341 0.48255 0.05220 -0.00334 0.00550 0.01230 0.00346 0.27341 0.46409 0.06235 -0.01185 0.01067 0.00538 0.00710 1.10436 0.88491 0.20531 0.22122 0.21025 0.73771 0.49761 0.52232 0.50254 0.48957 0.25687 0.34966 0.26284 0.06999 -0.00672 0.02249 -0.02396 0.01604 0.01519 0.00652 0.01354 0.01524 0.27300 0.48105 0.04412 -0.00362 0.00494 0.01220 0.00429 0.27204 0.48273 0.07210 0.00439 0.00986 0.00724 0.00380 0.27301 0.47775 0.04845 0.00540 0.00509 0.00475 0.01167 1.10441 0.88467 0.22530 0.21265 0.20034 0.75482 0.51083 0.49962 0.47619 0.45317 0.19012 0.24249 0.31002 0.14702 0.03488 0.01060 0.07808 0.00756 0.01055 0.01076 0.01375 0.01544 0.27169 0.49583 0.03874 -0.01689 0.00551 0.00959 0.00968 1.10441 0.88467 0.22587 0.21316 0.19925 0.75483 0.51003 0.49915 0.47738 0.45663 0.21382 0.27903 0.26521 0.05797 0.04391 0.07827 0.03710 0.01204 0.01037 0.00851 0.01070 0.01647 0.27175 0.49530 0.03792 -0.02604 0.00772 0.01157 0.00549 1.10435 0.88485 0.21994 0.21975 0.20020 0.75619 0.51527 0.51398 0.48938 0.36272 0.20839 0.25771 0.24757 -0.09959 -0.04590 -0.03852 -0.09770 0.01268 0.01339 0.01235 0.01736 0.01787 1.10443 0.88465 0.21568 0.22066 0.20052 0.75737 0.50386 0.50397 0.47551 0.45682 0.23012 0.26400 0.25823 0.05787 0.08107 0.06964 0.02338 0.01234 0.01107 0.00793 0.01203 0.01523 1.10440 0.88468 0.21630 0.22000 0.20308 0.75410 0.50243 0.50714 0.47985 0.44941 0.27165 0.18973 0.28413 0.11364 0.07102 -0.00317 0.06136 0.00917 0.01038 0.01015 0.01508 0.01251 0.27175 0.49510 0.03578 -0.02406 0.00803 0.01133 0.00529 0.27168 0.49516 0.03693 -0.02145 0.01261 0.00471 0.00748 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 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C H C H C C C H H 0.251566 -0.144946 -0.371846 0.171543 0.061595 -0.156865 0.207051 0.201500 -0.046150 0.013232 0.162181 -0.251423 0.410089 -0.130024 -0.302428 -0.263599 0.201581 0.204686 0.130897 0.173226 -0.651135 0.193059 0.152857 0.136864 -0.690857 0.188221 0.147866 0.267769 -0.450318 0.174733 0.173912 0.188853 -0.373496 0.184014 0.147837 0.173871 -0.393275 0.185847 -0.358763 0.196288 0.227754 -0.366376 -0.367044 0.196780 0.192874 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 13 14 15 16 19 20 21 25 29 33 37 39 41 42 43 C C C C C C C O C C C C C C B N C C C C C C C C C 0.251566 0.062106 -0.170346 0.171543 0.061595 -0.156865 -0.046150 0.013232 0.162181 -0.251423 0.410089 -0.130024 -0.100847 -0.058914 0.130897 0.173226 -0.168355 -0.087001 0.087179 0.132226 -0.207427 -0.162475 0.227754 -0.169596 -0.174170 0.00000 379.113 64.934 375.455 88.179 -96.949 298.964 351.594 50.031 350.491 67.076 -72.353 288.623 -3.9812 -2.0981 -0.0003 0.0004 0.0004 8.2438 37.7429 51.7361 60.0341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7365 51.7238 60.0020 77.0999 80.7834 101.8071 122.9569 132.8543 153.9360 170.3797 189.1289 211.3124 233.1690 247.5759 274.1226 284.0362 298.2475 306.3183 315.2993 329.1575 365.2023 395.3352 406.5451 412.6231 423.4441 450.0257 465.2126 488.5901 495.2592 500.9385 518.8863 558.4311 569.1724 591.1598 624.9125 628.8511 636.0729 664.0107 667.4019 682.4957 705.9844 719.5506 742.0126 774.7854 789.2640 795.1635 800.9810 821.8912 827.7720 845.4795 854.4868 864.2503 872.7308 889.7737 922.3718 971.3682 975.9822 992.9808 996.5389 1000.7245 1006.8594 1042.1109 1080.3627 1083.7760 1121.7671 1131.4384 1142.8981 1161.9721 1175.0413 1177.5960 1184.2880 1198.9268 1220.5193 1232.2545 1236.6219 1258.2080 1263.4160 1271.9936 1298.4923 1321.7590 1333.3227 1344.6030 1364.0488 1378.3371 1388.9007 1398.1852 1445.9899 1449.2825 1450.9958 1457.1047 1462.9307 1465.9250 1472.8608 1475.3633 1481.7997 1487.1786 1487.7092 1492.6033 1502.8148 1505.3537 1524.8874 1533.4366 1554.2816 1580.0905 1640.7913 1670.9592 1679.7895 1686.2065 1715.2239 2962.2245 2974.8686 3004.6755 3011.1823 3077.3946 3081.3499 3086.6538 3094.1444 3127.5221 3135.8902 3161.3275 3165.4927 3181.9891 3183.1267 3187.3666 3194.0875 3200.9413 3201.9052 3205.1851 3223.6692 2.8280 2.7981 2.3250 3.1195 2.5321 3.5863 2.2197 2.2640 1.2599 1.8857 2.0387 2.9491 2.7419 5.7760 3.2898 3.5740 2.0973 2.0480 3.9644 2.2902 3.5655 3.4638 3.0788 5.8230 3.1747 4.3211 4.1246 3.8418 4.0241 3.6951 4.2662 3.9245 5.2374 4.0123 5.3594 4.4793 6.4564 4.5767 4.2752 5.4878 1.4414 3.6618 4.7331 2.4633 6.2888 6.2836 1.7870 2.2266 2.2413 1.4179 1.6296 4.3575 1.6629 2.7171 2.2112 4.1828 1.3320 3.6055 1.3014 1.3284 1.3251 3.2416 3.1443 1.4308 1.2648 2.7486 2.7014 1.9724 1.4184 1.3608 1.4788 1.8739 3.5130 1.9206 2.1431 1.9216 2.3084 1.8807 3.6668 2.8035 1.3332 1.5170 4.7173 3.2475 4.4977 4.7421 1.1599 1.1362 1.1964 1.8477 3.6299 1.7151 4.3315 1.1937 1.6228 1.1535 1.3892 1.2017 1.0533 1.5397 1.3145 3.5106 3.5663 3.8554 10.6113 6.9902 6.7333 7.9074 8.3176 1.0569 1.0564 1.0504 1.0475 1.0858 1.0858 1.0764 1.0824 1.1009 1.1040 1.0968 1.0991 1.0872 1.0871 1.0869 1.0897 1.0971 1.0968 1.0957 1.0929 0.0024 0.0044 0.0049 0.0109 0.0097 0.0219 0.0198 0.0235 0.0176 0.0323 0.0430 0.0776 0.0878 0.2086 0.1456 0.1699 0.1099 0.1132 0.2322 0.1462 0.2802 0.3190 0.2998 0.5841 0.3354 0.5156 0.5259 0.5404 0.5815 0.5463 0.6768 0.7211 0.9997 0.8261 1.2331 1.0437 1.5390 1.1889 1.1220 1.5061 0.4233 1.1170 1.5354 0.8712 2.3081 2.3408 0.6755 0.8862 0.9048 0.5972 0.7010 1.9177 0.7462 1.2674 1.1084 2.3253 0.7475 2.0946 0.7615 0.7838 0.7915 2.0741 2.1623 0.9902 0.9377 2.0731 2.0790 1.5690 1.1539 1.1118 1.2220 1.5870 3.0833 1.7182 1.9310 1.7923 2.1710 1.7928 3.6426 2.8857 1.3964 1.6160 5.1714 3.6351 5.1119 5.4620 1.4290 1.4061 1.4841 2.3114 4.5772 2.1715 5.5363 1.5309 2.0994 1.5032 1.8116 1.5774 1.4015 2.0558 1.8008 4.8637 5.0760 5.6713 16.8316 11.4993 11.1940 13.2466 14.4174 5.4640 5.5085 5.5871 5.5962 6.0588 6.0738 6.0420 6.1055 6.3443 6.3962 6.4582 6.4891 6.4855 6.4899 6.5060 6.5502 6.6231 6.6251 6.6318 6.6916 0.1860 1.2965 1.4791 0.5677 1.5808 2.0260 0.3764 1.1307 0.0837 1.7554 1.7247 0.6310 1.4699 1.7624 0.3602 2.1046 0.2805 0.4641 0.2917 2.1014 1.5853 0.0887 3.7704 4.6051 2.8785 6.3244 2.1257 1.0684 2.8660 0.7369 1.9330 6.5195 6.2418 22.7497 1.2319 11.2563 6.2268 1.1719 2.0300 1.9339 4.5563 2.4852 0.2559 0.4239 4.5444 1.4265 4.3573 9.5290 6.3833 4.2259 8.9127 12.9567 132.5274 1.7505 21.2530 46.0192 0.9333 0.9277 0.2565 1.1986 0.2179 50.6685 50.4428 17.0130 9.3364 66.4425 110.3816 90.2394 16.6066 12.5121 10.1849 43.0061 47.3892 53.0565 106.6811 6.4145 34.3513 43.9676 265.1501 91.5033 123.2162 86.7028 84.4242 43.3580 58.3848 313.5666 4.9622 2.2632 7.8839 3.0658 2.2165 36.2356 18.3689 27.9038 19.5605 14.8276 45.4009 16.6642 36.2534 15.4810 34.8543 58.7062 10.2987 88.4653 27.9413 117.6781 106.3546 71.2070 16.8674 129.6927 158.4177 12.4533 4.9413 31.6324 27.7317 40.8295 40.6513 31.6309 24.9507 5.5405 8.7460 0.8906 4.1962 2.6129 8.8262 15.2774 49.1952 37.8360 13.7511 0.02 -0.01 -0.02 0.04 -0.03 -0.04 0.05 -0.04 -0.07 0.04 -0.03 -0.06 0.02 -0.02 -0.03 0.02 -0.02 -0.02 0.04 -0.03 -0.04 0.06 -0.06 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