Gaussian 16 GINC-IRENE4076 PENASFRA me_Bbenzoxanthene 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=300 281.03109999999987 0 1 AuxInfo=1/0/N:21,25,29,33,38,15,39,37,13,16,3,2,4,9,11,1,14,5,12,6,19,20,10/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/rA:43nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHCHHHCHHHC3C3C3HHHH/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;s9;s37;s4s38;s38;s39;s13;s37;/rC:-1.8778,1.548,1.1296;-.5568,1.6373,1.5879;.1955,2.7909,1.3349;-.3578,3.835,.5834;-1.6647,3.7262,.0871;-2.4497,2.6111,.4161;-.124,.8254,2.1343;1.1933,2.8731,1.7125;-2.1766,4.7248,-.7426;-3.8382,2.5388,.0559;-3.4443,4.5701,-1.3055;-4.2307,3.4557,-.9777;-3.9266,5.5276,-2.2094;-5.438,3.2364,-1.6564;-5.1549,5.3283,-2.8519;-5.8994,4.171,-2.5928;-5.5225,6.058,-3.5428;-6.8222,4.0021,-3.1073;-2.7662,.1924,1.439;-6.2262,2.0272,-1.3782;-3.6691,.0945,2.8165;-4.6503,.4773,2.6279;-3.7384,-.9276,3.1256;-3.2042,.6701,3.5895;-2.7516,-1.0651,.3709;-1.9625,-1.741,.6265;-3.6891,-1.5793,.4125;-2.5938,-.6906,-.6189;-7.1695,2.2982,-.2838;-7.8258,3.0942,-.5675;-7.7432,1.418,-.0813;-6.6261,2.5795,.5939;-6.9727,1.6406,-2.5841;-7.5464,.7604,-2.3816;-7.6289,2.4367,-2.8678;-6.286,1.4434,-3.3807;-1.4136,5.8655,-1.0265;-.1356,6.0087,-.4715;.3976,4.9868,.3244;.4345,6.8943,-.6597;1.3818,5.0845,.7327;-3.356,6.4106,-2.4082;-1.8072,6.6268,-1.667; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_Bbenzoxanthene.log nprocshared=128 mem=30GB chk=me_Bbenzoxanthene.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_Bbenzoxanthene 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 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 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 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 1.07 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 1.4006 1.07 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 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 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 9 9 38 37 37 39 4 4 38 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 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 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 43 43 39 40 40 38 41 41 120.1763 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 119.9915 119.9915 120.1763 119.9131 119.9093 119.9332 120.0328 120.0337 119.9942 120.0023 120.0031 119.9999 120.0001 120.0 109.4713 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 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 119.9849 120.0076 120.0076 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 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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 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 9 9 43 43 37 37 40 40 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 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 38 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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 38 38 38 38 39 39 39 39 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 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 39 40 39 40 4 41 4 41 0.0606 179.8421 -179.5271 0.2545 4.2228 -174.8488 -176.1896 4.7388 89.7936 -90.2065 -89.7951 90.2048 -2.2432 177.9709 177.9752 -1.8106 0.1241 -179.6798 179.9099 0.1061 4.1817 -175.3122 -176.0147 4.4914 177.474 -2.3944 -2.3298 177.8018 -6.3381 172.7092 173.1536 -7.7991 175.779 -3.1682 -3.7139 177.3389 -162.8974 18.0492 3.7137 -175.7792 -177.3391 3.1679 -0.3159 179.6841 -179.2564 0.7436 -18.0494 162.8971 7.7996 -173.1531 -172.7087 6.3386 175.3122 -4.6878 -4.1817 175.8183 174.8482 -4.7395 -4.2235 176.1888 -0.1243 -179.9102 179.8757 0.0898 -0.0602 -179.8418 179.5275 -0.2541 89.7948 -150.2052 -89.794 30.206 2.2433 -177.9751 -177.9709 1.8107 90.0007 -149.9993 -29.9993 -89.9992 30.0008 150.0008 90.0009 -149.9991 -29.9991 -89.9992 30.0008 150.0008 60.0004 -179.9996 -59.9996 -59.9996 60.0004 -179.9996 -179.9996 -59.9996 60.0004 -59.9996 60.0004 -179.9996 2.4834 -177.8728 -177.5166 2.1272 -1.1585 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 Berny optimization. local minimum Step number 22 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00124 0.00596 0.00716 0.00785 0.01192 0.01413 0.01515 0.01739 0.01772 0.01874 0.02017 0.02040 0.02059 0.02068 0.02071 0.02072 0.02077 0.02078 0.02079 0.02080 0.02083 0.02084 0.02085 0.02091 0.02094 0.02104 0.02118 0.02162 0.02473 0.02902 0.03849 0.04927 0.05588 0.06608 0.06714 0.07047 0.07231 0.07570 0.07593 0.13312 0.14619 0.15027 0.15774 0.15904 0.15974 0.15994 0.16000 0.16001 0.16003 0.16012 0.16017 0.16021 0.16054 0.16073 0.16103 0.16139 0.16194 0.16362 0.16446 0.19237 0.20080 0.20819 0.21374 0.21925 0.22007 0.22202 0.22598 0.22801 0.23680 0.23738 0.24207 0.24336 0.24797 0.24966 0.25353 0.25766 0.26352 0.31172 0.34847 0.35260 0.36066 0.36440 0.36696 0.36783 0.37108 0.37143 0.37205 0.37223 0.37228 0.37230 0.37230 0.37230 0.37231 0.37232 0.37234 0.37236 0.37286 0.37310 0.37407 0.37489 0.37621 0.38024 0.38772 0.39390 0.40182 0.41363 0.42174 0.43242 0.43911 0.44055 0.44505 0.44678 0.44949 0.45220 0.45382 0.45528 0.45646 0.46114 0.46478 0.47192 0.54395 0.59917 -2.37748072e-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 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 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 2.69016 2.62100 2.97105 2.58338 2.04963 2.67621 2.04936 2.68065 2.67532 2.67790 2.69155 2.56792 2.77986 2.60348 2.57199 2.62943 2.64847 2.66765 2.60646 2.04528 2.63020 2.65837 2.63509 2.04800 2.04520 2.97888 2.97395 2.75779 2.73933 2.08075 2.06928 2.06392 2.08246 2.06962 2.05860 2.08141 2.06452 2.05484 2.06388 2.08401 2.06243 2.66056 2.04552 2.58858 2.04916 2.04949 2.02267 2.08741 2.17281 2.14951 2.06394 2.06955 2.09804 2.10685 2.07826 2.07409 2.14195 2.06712 2.06920 2.10567 2.10830 2.15250 2.04693 2.08317 2.04711 2.07361 2.16244 2.13313 2.06210 2.15718 2.06365 2.13154 2.01182 2.13965 2.10019 2.09597 2.08696 2.04418 2.08565 2.15220 2.10462 2.09365 2.08488 2.11378 2.08909 2.08031 2.08655 2.15052 2.04514 2.02528 2.03226 1.95065 1.83954 1.96431 2.03638 1.84107 1.85959 1.90814 1.83335 1.96311 2.02525 1.84370 1.87281 1.91258 1.94627 1.90217 1.93213 1.89481 1.90213 1.88495 1.89237 1.97765 1.92429 1.88077 1.88803 1.89831 2.10677 2.10561 2.07081 2.11336 2.07725 2.09258 2.09983 2.07673 2.10662 -0.02720 3.13534 3.08956 -0.03108 0.00828 -3.09630 -3.10712 0.07148 0.61278 -2.47981 -2.55591 0.63469 0.02668 -3.12437 -3.13593 -0.00380 -0.00632 3.12691 -3.13860 -0.00537 -0.01141 3.13588 3.13819 0.00229 -3.13201 0.00773 0.00125 3.14099 0.01023 3.11409 -3.13706 -0.03321 3.13213 -0.00451 -0.00364 -3.14028 -3.13143 0.04564 0.02892 -3.08797 -3.11790 0.04839 0.00323 -3.13758 -3.13306 0.00932 -0.01946 3.10230 -0.01876 -3.13907 3.09949 -0.02082 3.11744 -0.01182 0.00056 -3.12869 -3.09755 -0.00596 0.02411 3.11571 0.01547 -3.13529 -3.13839 -0.00597 -0.00746 3.13600 -3.09698 0.04647 1.12868 -2.80291 -2.06616 0.28544 -0.01188 3.12786 3.13884 -0.00460 1.79346 -2.49187 -0.26545 -1.39422 0.60364 2.83006 1.58699 -2.69938 -0.47775 -1.50668 0.49013 2.71176 1.29950 -2.89214 -0.82140 -1.08767 1.00387 3.07461 2.92345 -1.27268 0.85951 -0.97582 1.11125 -3.03975 0.00028 -3.14154 3.14110 -0.00071 -0.00257 3.14091 3.13924 -0.00046 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 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0.00001 -0.00000 0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00028 0.00013 0.00007 -0.00001 0.00001 0.00004 -0.00009 0.00008 -0.00001 0.00006 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00005 0.00004 0.00007 -0.00003 -0.00000 0.00012 0.00010 0.00019 0.00018 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00007 -0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00004 -0.00000 0.00007 0.00003 0.00000 -0.00002 -0.00003 -0.00005 0.00004 -0.00001 -0.00007 -0.00001 -0.00003 0.00003 0.00006 0.00006 0.00002 0.00002 -0.00000 0.00000 -0.00005 -0.00005 -0.00004 -0.00001 -0.00004 -0.00001 0.00003 0.00006 0.00003 0.00005 -0.00007 -0.00009 -0.00006 -0.00009 0.00001 -0.00001 -0.00002 -0.00004 -0.00009 -0.00020 0.00005 -0.00007 -0.00018 0.00007 -0.00060 -0.00055 -0.00047 -0.00062 -0.00056 -0.00048 0.00036 0.00036 0.00035 0.00037 0.00036 0.00036 0.00011 0.00010 0.00012 0.00011 0.00010 0.00012 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 2.69017 2.62100 2.97105 2.58337 2.04963 2.67622 2.04936 2.68065 2.67531 2.67790 2.69153 2.56793 2.77985 2.60348 2.57196 2.62943 2.64847 2.66765 2.60645 2.04529 2.63019 2.65839 2.63510 2.04801 2.04520 2.97887 2.97393 2.75780 2.73932 2.08080 2.06927 2.06392 2.08249 2.06960 2.05860 2.08141 2.06453 2.05483 2.06389 2.08401 2.06244 2.66055 2.04553 2.58859 2.04916 2.04949 2.02269 2.08744 2.17277 2.14949 2.06392 2.06959 2.09804 2.10686 2.07824 2.07410 2.14194 2.06712 2.06918 2.10567 2.10832 2.15250 2.04694 2.08315 2.04711 2.07362 2.16245 2.13313 2.06210 2.15718 2.06365 2.13155 2.01181 2.13964 2.10020 2.09596 2.08696 2.04420 2.08562 2.15221 2.10461 2.09364 2.08489 2.11377 2.08909 2.08032 2.08651 2.15054 2.04515 2.02530 2.03227 1.95061 1.83926 1.96444 2.03646 1.84106 1.85960 1.90818 1.83326 1.96320 2.02523 1.84376 1.87276 1.91259 1.94626 1.90218 1.93213 1.89481 1.90215 1.88494 1.89236 1.97766 1.92430 1.88076 1.88802 1.89831 2.10677 2.10559 2.07082 2.11336 2.07725 2.09257 2.09983 2.07675 2.10661 -0.02723 3.13532 3.08961 -0.03103 0.00833 -3.09623 -3.10715 0.07148 0.61290 -2.47971 -2.55572 0.63487 0.02667 -3.12439 -3.13594 -0.00381 -0.00630 3.12692 -3.13858 -0.00536 -0.01140 3.13587 3.13820 0.00228 -3.13200 0.00775 0.00126 3.14101 0.01020 3.11402 -3.13708 -0.03325 3.13216 -0.00451 -0.00363 -3.14030 -3.13144 0.04566 0.02896 -3.08797 -3.11783 0.04842 0.00324 -3.13759 -3.13309 0.00927 -0.01942 3.10229 -0.01883 -3.13908 3.09946 -0.02080 3.11750 -0.01175 0.00058 -3.12867 -3.09755 -0.00595 0.02406 3.11566 0.01544 -3.13530 -3.13843 -0.00598 -0.00742 3.13605 -3.09695 0.04653 1.12862 -2.80300 -2.06622 0.28535 -0.01187 3.12785 3.13882 -0.00464 1.79337 -2.49207 -0.26539 -1.39429 0.60346 2.83013 1.58639 -2.69993 -0.47822 -1.50730 0.48957 2.71128 1.29986 -2.89179 -0.82105 -1.08730 1.00423 3.07497 2.92355 -1.27257 0.85964 -0.97571 1.11135 -3.03963 0.00027 -3.14154 3.14111 -0.00070 -0.00257 3.14090 3.13925 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001013 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.188765e-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 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 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.4236 1.387 1.5722 1.3671 1.0846 1.4162 1.0845 1.4185 1.4157 1.4171 1.4243 1.3589 1.471 1.3777 1.361 1.3914 1.4015 1.4117 1.3793 1.0823 1.3918 1.4068 1.3944 1.0838 1.0823 1.5764 1.5737 1.4594 1.4496 1.1011 1.095 1.0922 1.102 1.0952 1.0894 1.1014 1.0925 1.0874 1.0922 1.1028 1.0914 1.4079 1.0824 1.3698 1.0844 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 38 37 37 39 4 4 38 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 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 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 43 43 39 40 40 38 41 41 115.8907 119.5998 124.4927 123.1577 118.2553 118.5764 120.2088 120.7135 119.0755 118.8365 122.7245 118.4373 118.5566 120.6459 120.7967 123.3292 117.2805 119.3569 117.291 118.8094 123.899 122.2195 118.1498 123.5974 118.2382 122.1281 115.2687 122.593 120.3321 120.0903 119.5738 117.1228 119.4991 123.3117 120.5857 119.9573 119.4549 121.1108 119.6961 119.193 119.5503 123.2158 117.1776 116.0398 116.44 111.764 105.3978 112.5469 116.6762 105.4858 106.5466 109.3282 105.0434 112.4782 116.0382 105.6364 107.3043 109.5827 111.5133 108.9862 110.7027 108.5648 108.9842 107.9999 108.4245 113.3109 110.2538 107.7602 108.1764 108.7651 120.7092 120.6424 118.6484 121.0864 119.0177 119.8959 120.3114 118.9881 120.7005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 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 9 9 43 43 37 37 40 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 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 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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 38 38 38 38 39 39 39 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 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 39 40 39 40 4 41 4 -1.5587 179.6418 177.0189 -1.7806 0.4746 -177.405 -178.0248 4.0956 35.1098 -142.0824 -146.4428 36.365 1.5286 -179.0135 -179.6755 -0.2176 -0.3619 179.1589 -179.8287 -0.3078 -0.6536 179.6727 179.8049 0.1311 -179.451 0.4428 0.0717 179.9655 0.5864 178.4242 -179.7403 -1.9026 179.4577 -0.2585 -0.2088 -179.9249 -179.4179 2.6147 1.6572 -176.9279 -178.6425 2.7725 0.1852 -179.7698 -179.5109 0.5341 -1.1151 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 43 43 43 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 0 281.03109999999987 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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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10435 0.88477 0.21840 0.22392 0.19749 0.74377 0.51893 0.52586 0.47490 0.47893 0.24644 0.23905 0.27721 -0.01564 -0.18331 -0.10979 -0.15203 0.01009 0.00917 0.01203 0.00923 0.01150 1.10447 0.88463 0.22108 0.21930 0.19326 0.75860 0.50764 0.49986 0.46472 0.45181 0.21332 0.25878 0.31070 -0.10224 -0.13293 0.14573 0.03259 0.00699 0.01120 0.01259 0.01619 0.01482 1.10435 0.88470 0.22046 0.22278 0.20056 0.74949 0.50493 0.50954 0.48212 0.45709 0.27765 0.19667 0.29516 0.10261 0.04388 -0.01153 0.03127 0.00739 0.01018 0.01166 0.01624 0.01159 1.10443 0.88480 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0.48025 0.45413 0.21441 0.25989 0.31273 0.27379 0.04108 0.01203 0.08163 0.00682 0.01005 0.01119 0.01463 0.01414 1.10443 0.88467 0.21822 0.21991 0.19934 0.75720 0.50508 0.50357 0.47404 0.43286 0.23336 0.26239 0.26374 0.14063 0.11731 0.05877 0.07238 0.01276 0.01097 0.00835 0.01186 0.01616 1.10438 0.88469 0.21655 0.22141 0.20306 0.75317 0.50208 0.50861 0.48061 0.46030 0.27922 0.19440 0.29170 -0.02825 0.06035 -0.00947 0.06976 0.00881 0.01062 0.01022 0.01516 0.01263 0.27234 0.49547 0.02089 -0.06864 0.00806 0.01116 0.00524 0.27181 0.49458 0.03972 -0.00799 0.01250 0.00466 0.00766 0.27269 0.49861 0.05155 0.02862 0.00774 0.01196 0.00595 0.27277 0.49955 0.05448 0.04283 0.00549 0.01038 0.00975 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 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 C C H H H H 0.274727 -0.093094 -0.328791 0.119159 0.043486 -0.292706 0.208859 0.201201 0.911047 0.051632 0.826276 -0.193936 -0.845366 -0.258357 -0.460686 -0.199161 0.250207 0.190110 0.125385 0.179560 -0.658065 0.190568 0.153043 0.137024 -0.698463 0.186918 0.147316 0.278493 -0.448666 0.179910 0.169308 0.191990 -0.362869 0.183347 0.147190 0.174233 -0.583015 -0.507982 -0.250005 0.255489 0.177071 0.122872 0.104737 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 76 77 78 79 80 81 82 83 84 85 O O O O O V V V V V -0.349317 -0.343666 -0.328880 -0.285184 -0.263120 -0.000522 0.020543 0.037789 0.040613 0.044633 1.409897 1.188269 1.148007 1.502753 1.461569 1.293381 1.184062 0.306416 1.108754 0.132685 9.249848904064D+02 -1.2520 0.6879 -0.6860 1.5847 -113.4642 -125.7795 -132.9241 0.4908 10.2382 -8.0173 10.5917 -1.7235 -8.8682 0.4908 10.2382 -8.0173 1116.3776 -1149.5749 133.6930 447.5791 -377.1880 -11.4762 405.1653 -394.7529 -14.8851 46.0842 -11052.5348 -10099.3472 -2561.5273 3157.7178 -868.4072 3522.7180 674.0871 -1204.4805 1074.2112 -3832.8471 -2238.8417 -2094.5099 165.2842 -195.4533 994.6340 0 -928.9512257 7.054E-9 6.151E-6 7.874676,-1.2813866,-6.5932894,0.3648945,7.6118242,-5.9606859 C01 [X(C20H20B1N1O1)] -0.4925887 0.2706364 -0.2699048 0.000014563 -0.000007716 0.000010040 0.000005639 0.000008702 0.000002122 -0.000003544 -0.000006809 0.000002134 0.000002564 0.000001229 0.000001050 -0.000009584 0.000007824 -0.000014842 -0.000005710 -0.000005463 -0.000001377 -0.000003555 -0.000002597 -0.000000759 0.000001740 0.000003500 -0.000000965 0.000000091 0.000000358 -0.000002183 -0.000002883 0.000013337 -0.000007093 0.000005359 -0.000002630 -0.000000614 0.000003419 -0.000003060 0.000013737 -0.000006937 -0.000006505 -0.000000186 0.000002304 0.000006508 -0.000007547 0.000003756 0.000002657 0.000003301 -0.000002266 -0.000005959 -0.000000843 0.000000730 0.000000398 -0.000001716 -0.000000246 0.000001026 0.000001837 -0.000011995 0.000012731 -0.000011586 0.000006608 -0.000001214 -0.000001446 0.000034128 -0.000013637 0.000006068 -0.000017767 0.000008828 -0.000008438 -0.000003986 0.000002638 0.000005017 0.000000411 0.000000192 0.000001368 -0.000008380 -0.000006631 0.000007255 0.000006900 -0.000000978 0.000002181 0.000000253 0.000003611 -0.000002735 -0.000002471 -0.000000820 0.000003024 0.000000686 -0.000000248 0.000004543 -0.000003349 0.000000209 -0.000001139 0.000000164 -0.000003809 0.000002305 -0.000000276 -0.000000682 -0.000000135 -0.000003807 0.000003767 0.000006996 -0.000001519 -0.000001508 0.000001418 -0.000002042 -0.000000872 -0.000000991 0.000000720 -0.000003392 -0.000001442 0.000005851 -0.000001897 0.000007314 -0.000008118 -0.000002281 -0.000004844 -0.000000755 -0.000003683 0.000001543 0.000001107 0.000000826 -0.000001608 0.000001234 0.000001609 -0.000002844 0.000003734 0.000001357 -0.000002273 -0.000002770 0.000001085 -0.000005644 281.03109999999987 AuxInfo=1/0/N:21,25,29,33,38,15,39,37,13,16,3,2,4,9,11,1,14,5,12,6,19,20,10/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/rA:43nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHCHHHCHHHC3C3C3HHHH/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;s9;s37;s4s38;s38;s39;s13;s37;/rC:-2.1633,1.66,1.1747;-.9351,1.829,1.8743;-.1026,2.8952,1.6766;-.4585,3.9174,.7632;-1.6842,3.808,.0575;-2.4979,2.6705,.2855;-.6389,1.0641,2.5839;.8322,2.9763,2.2203;-2.0833,4.8171,-.865;-3.6904,2.5648,-.3574;-3.3623,4.623,-1.5653;-4.1134,3.4925,-1.259;-3.8515,5.4991,-2.5437;-5.3518,3.2122,-1.876;-5.0476,5.2366,-3.1785;-5.7955,4.1082,-2.8443;-5.4173,5.9151,-3.9384;-6.737,3.9308,-3.3477;-3.0228,.3658,1.4162;-6.0422,2.0335,-1.5398;-3.0665,-.2815,2.8528;-4.036,.019,3.2796;-3.0883,-1.3758,2.8197;-2.3009,.0435,3.5606;-3.8088,-.3732,.2705;-3.1034,-1.123,-.1227;-4.6641,-.9428,.6495;-4.1251,.2454,-.5685;-6.5102,1.9363,-.1609;-7.3851,2.5819,.0152;-6.7939,.9018,.0461;-5.7206,2.2135,.5335;-7.048,1.5837,-2.4817;-7.338,.5646,-2.2165;-7.9593,2.2048,-2.4769;-6.6386,1.5688,-3.4933;-1.2599,5.905,-1.0563;-.0434,6.0178,-.3566;.3545,5.0528,.5304;.5835,6.8858,-.5281;1.2932,5.1457,1.0656;-3.2857,6.3813,-2.8139;-1.5359,6.691,-1.7474; Gaussian 16 GINC-IRENE4076 PENASFRA me_Bbenzoxanthene 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 0 281.03109999999987 AuxInfo=1/0/N:21,25,29,33,38,15,39,37,13,16,3,2,4,9,11,1,14,5,12,6,19,20,10/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/rA:43nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHCHHHCHHHC3C3C3HHHH/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;s9;s37;s4s38;s38;s39;s13;s37;/rC:-2.1633,1.66,1.1747;-.9351,1.829,1.8743;-.1026,2.8952,1.6766;-.4585,3.9174,.7632;-1.6842,3.808,.0575;-2.4979,2.6705,.2855;-.6389,1.0641,2.5839;.8322,2.9763,2.2203;-2.0833,4.8171,-.865;-3.6904,2.5648,-.3574;-3.3623,4.623,-1.5653;-4.1134,3.4925,-1.259;-3.8515,5.4991,-2.5437;-5.3518,3.2122,-1.876;-5.0476,5.2366,-3.1785;-5.7955,4.1082,-2.8443;-5.4173,5.9151,-3.9384;-6.737,3.9308,-3.3477;-3.0228,.3658,1.4162;-6.0422,2.0335,-1.5398;-3.0665,-.2815,2.8528;-4.036,.019,3.2796;-3.0883,-1.3758,2.8197;-2.3009,.0435,3.5606;-3.8088,-.3732,.2705;-3.1034,-1.123,-.1227;-4.6641,-.9428,.6495;-4.1251,.2454,-.5685;-6.5102,1.9363,-.1609;-7.3851,2.5819,.0152;-6.7939,.9018,.0461;-5.7206,2.2135,.5335;-7.048,1.5837,-2.4817;-7.338,.5646,-2.2165;-7.9593,2.2048,-2.4769;-6.6386,1.5688,-3.4933;-1.2599,5.905,-1.0563;-.0434,6.0178,-.3566;.3545,5.0528,.5304;.5835,6.8858,-.5281;1.2932,5.1457,1.0656;-3.2857,6.3813,-2.8139;-1.5359,6.691,-1.7474; me_Bbenzoxanthene 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 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 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.4236 1.387 1.5722 1.3671 1.0846 1.4162 1.0845 1.4185 1.4157 1.4171 1.4243 1.3589 1.471 1.3777 1.361 1.3914 1.4015 1.4117 1.3793 1.0823 1.3918 1.4068 1.3944 1.0838 1.0823 1.5764 1.5737 1.4594 1.4496 1.1011 1.095 1.0922 1.102 1.0952 1.0894 1.1014 1.0925 1.0874 1.0922 1.1028 1.0914 1.4079 1.0824 1.3698 1.0844 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 9 9 38 37 37 39 4 4 38 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 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 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 43 43 39 40 40 38 41 41 115.8907 119.5998 124.4927 123.1577 118.2553 118.5764 120.2088 120.7135 119.0755 118.8365 122.7245 118.4373 118.5566 120.6459 120.7967 123.3292 117.2805 119.3569 117.291 118.8094 123.899 122.2195 118.1498 123.5974 118.2382 122.1281 115.2687 122.593 120.3321 120.0903 119.5738 117.1228 119.4991 123.3117 120.5857 119.9573 119.4549 121.1108 119.6961 119.193 119.5503 123.2158 117.1776 116.0398 116.44 111.764 105.3978 112.5469 116.6762 105.4858 106.5466 109.3282 105.0434 112.4782 116.0382 105.6364 107.3043 109.5827 111.5133 108.9862 110.7027 108.5648 108.9842 107.9999 108.4245 113.3109 110.2538 107.7602 108.1764 108.7651 120.7092 120.6424 118.6484 121.0864 119.0177 119.8959 120.3114 118.9881 120.7005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 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 9 9 43 43 37 37 40 40 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 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 38 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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 38 38 38 38 39 39 39 39 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 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 39 40 39 40 4 41 4 41 -1.5587 179.6418 177.0189 -1.7806 0.4746 -177.405 -178.0248 4.0956 35.1098 -142.0824 -146.4428 36.365 1.5286 -179.0135 -179.6755 -0.2176 -0.3619 179.1589 -179.8287 -0.3078 -0.6536 179.6727 179.8049 0.1311 -179.451 0.4428 0.0717 179.9655 0.5864 178.4242 -179.7403 -1.9026 179.4577 -0.2585 -0.2088 -179.9249 -179.4179 2.6147 1.6572 -176.9279 -178.6425 2.7725 0.1852 -179.7698 -179.5109 0.5341 -1.1151 177.749 -1.0747 -179.8554 177.5876 -1.1932 178.6161 -0.677 0.0323 -179.2609 -177.4767 -0.3412 1.3815 178.517 0.8866 -179.6391 -179.8167 -0.3423 -0.4272 179.6793 -177.4438 2.6628 64.6687 -160.5948 -118.3822 16.3543 -0.6806 179.2134 179.8424 -0.2636 102.7576 -142.7735 -15.2091 -79.8829 34.586 162.1505 90.9277 -154.6631 -27.3731 -86.3266 28.0826 155.3726 74.4557 -165.7077 -47.0628 -62.3191 57.5175 176.1624 167.5011 -72.919 49.2465 -55.9101 63.6698 -174.1648 0.0158 -179.9968 179.9717 -0.0409 -0.1473 179.9608 179.8654 -0.0265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00115 0.00300 0.00348 0.00594 0.00689 0.00920 0.01158 0.01260 0.01507 0.01522 0.01536 0.01653 0.01756 0.01799 0.01892 0.01967 0.02022 0.02070 0.02118 0.02301 0.02302 0.02357 0.02404 0.02473 0.02554 0.02659 0.02744 0.02857 0.02971 0.03003 0.03764 0.03881 0.04546 0.05274 0.05371 0.06178 0.06218 0.06294 0.06316 0.09867 0.10428 0.10697 0.10860 0.11101 0.11293 0.11484 0.11708 0.11911 0.12010 0.12312 0.12353 0.12653 0.12770 0.12802 0.13365 0.14969 0.16140 0.16585 0.16712 0.17207 0.17363 0.17491 0.17975 0.18897 0.19022 0.19227 0.19572 0.19770 0.19941 0.20453 0.20817 0.21253 0.21980 0.23047 0.23583 0.25211 0.25896 0.26134 0.27746 0.29211 0.30428 0.31155 0.31441 0.32250 0.32521 0.32739 0.33103 0.33695 0.33799 0.33856 0.34095 0.34172 0.34343 0.34613 0.35074 0.35892 0.36060 0.36120 0.36200 0.36287 0.36315 0.36484 0.36614 0.37066 0.37482 0.38156 0.38302 0.39016 0.40267 0.41034 0.41883 0.43745 0.44585 0.45560 0.46384 0.49313 0.50223 0.51137 0.51295 0.51751 0.54775 0.58700 Angle between quadratic step and forces= 72.57 degrees. 1 2 0.00026555 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.69016 2.62100 2.97105 2.58338 2.04963 2.67621 2.04936 2.68065 2.67532 2.67790 2.69155 2.56792 2.77986 2.60348 2.57199 2.62943 2.64847 2.66765 2.60646 2.04528 2.63020 2.65837 2.63509 2.04800 2.04520 2.97888 2.97395 2.75779 2.73933 2.08075 2.06928 2.06392 2.08246 2.06962 2.05860 2.08141 2.06452 2.05484 2.06388 2.08401 2.06243 2.66056 2.04552 2.58858 2.04916 2.04949 2.02267 2.08741 2.17281 2.14951 2.06394 2.06955 2.09804 2.10685 2.07826 2.07409 2.14195 2.06712 2.06920 2.10567 2.10830 2.15250 2.04693 2.08317 2.04711 2.07361 2.16244 2.13313 2.06210 2.15718 2.06365 2.13154 2.01182 2.13965 2.10019 2.09597 2.08696 2.04418 2.08565 2.15220 2.10462 2.09365 2.08488 2.11378 2.08909 2.08031 2.08655 2.15052 2.04514 2.02528 2.03226 1.95065 1.83954 1.96431 2.03638 1.84107 1.85959 1.90814 1.83335 1.96311 2.02525 1.84370 1.87281 1.91258 1.94627 1.90217 1.93213 1.89481 1.90213 1.88495 1.89237 1.97765 1.92429 1.88077 1.88803 1.89831 2.10677 2.10561 2.07081 2.11336 2.07725 2.09258 2.09983 2.07673 2.10662 -0.02720 3.13534 3.08956 -0.03108 0.00828 -3.09630 -3.10712 0.07148 0.61278 -2.47981 -2.55591 0.63469 0.02668 -3.12437 -3.13593 -0.00380 -0.00632 3.12691 -3.13860 -0.00537 -0.01141 3.13588 3.13819 0.00229 -3.13201 0.00773 0.00125 3.14099 0.01023 3.11409 -3.13706 -0.03321 3.13213 -0.00451 -0.00364 -3.14028 -3.13143 0.04564 0.02892 -3.08797 -3.11790 0.04839 0.00323 -3.13758 -3.13306 0.00932 -0.01946 3.10230 -0.01876 -3.13907 3.09949 -0.02082 3.11744 -0.01182 0.00056 -3.12869 -3.09755 -0.00596 0.02411 3.11571 0.01547 -3.13529 -3.13839 -0.00597 -0.00746 3.13600 -3.09698 0.04647 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0.00044 0.00043 0.00043 0.00041 0.00039 0.00039 0.00019 0.00018 0.00021 0.00025 0.00024 0.00027 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00008 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00006 -0.00002 -0.00004 0.00006 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00006 0.00004 0.00003 0.00007 0.00001 -0.00005 -0.00044 0.00019 0.00010 -0.00003 0.00004 0.00009 -0.00009 0.00009 -0.00004 0.00007 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00004 0.00008 0.00008 0.00007 0.00012 -0.00005 -0.00001 0.00023 0.00015 0.00036 0.00028 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00004 0.00002 0.00003 -0.00007 -0.00011 -0.00003 -0.00007 0.00001 -0.00002 -0.00003 -0.00006 0.00005 0.00010 0.00011 0.00006 0.00014 0.00009 0.00003 0.00000 -0.00000 -0.00003 -0.00002 -0.00007 -0.00009 -0.00003 -0.00005 0.00001 0.00008 0.00010 0.00003 0.00005 0.00001 -0.00002 -0.00005 -0.00008 -0.00004 -0.00000 -0.00006 -0.00003 0.00004 0.00006 0.00008 0.00009 -0.00010 -0.00009 -0.00014 -0.00013 -0.00000 -0.00002 -0.00003 -0.00005 -0.00035 -0.00055 -0.00015 -0.00028 -0.00047 -0.00008 -0.00057 -0.00049 -0.00046 -0.00065 -0.00057 -0.00054 0.00044 0.00043 0.00043 0.00041 0.00039 0.00039 0.00019 0.00018 0.00021 0.00025 0.00024 0.00027 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 2.69016 2.62100 2.97105 2.58337 2.04963 2.67622 2.04937 2.68066 2.67531 2.67790 2.69153 2.56793 2.77984 2.60348 2.57196 2.62943 2.64847 2.66766 2.60645 2.04529 2.63019 2.65838 2.63510 2.04801 2.04520 2.97887 2.97394 2.75781 2.73933 2.08083 2.06927 2.06391 2.08248 2.06960 2.05860 2.08141 2.06453 2.05483 2.06389 2.08401 2.06244 2.66054 2.04553 2.58859 2.04916 2.04950 2.02270 2.08745 2.17275 2.14949 2.06390 2.06961 2.09804 2.10688 2.07823 2.07411 2.14194 2.06711 2.06918 2.10567 2.10832 2.15250 2.04695 2.08315 2.04710 2.07362 2.16246 2.13313 2.06211 2.15717 2.06365 2.13155 2.01182 2.13964 2.10020 2.09595 2.08697 2.04419 2.08564 2.15220 2.10462 2.09364 2.08489 2.11377 2.08910 2.08031 2.08648 2.15056 2.04516 2.02535 2.03227 1.95060 1.83910 1.96450 2.03648 1.84105 1.85963 1.90822 1.83326 1.96320 2.02521 1.84378 1.87280 1.91257 1.94625 1.90217 1.93214 1.89481 1.90215 1.88495 1.89236 1.97767 1.92430 1.88076 1.88802 1.89831 2.10677 2.10559 2.07083 2.11336 2.07725 2.09257 2.09983 2.07676 2.10660 -0.02724 3.13530 3.08965 -0.03100 0.00836 -3.09618 -3.10717 0.07148 0.61301 -2.47965 -2.55555 0.63497 0.02667 -3.12440 -3.13594 -0.00382 -0.00630 3.12691 -3.13857 -0.00536 -0.01139 3.13586 3.13822 0.00228 -3.13197 0.00777 0.00127 3.14102 0.01017 3.11398 -3.13709 -0.03328 3.13214 -0.00453 -0.00367 -3.14034 -3.13138 0.04574 0.02903 -3.08791 -3.11776 0.04848 0.00326 -3.13757 -3.13306 0.00929 -0.01948 3.10223 -0.01885 -3.13910 3.09944 -0.02081 3.11752 -0.01172 0.00059 -3.12864 -3.09754 -0.00598 0.02406 3.11563 0.01544 -3.13529 -3.13845 -0.00600 -0.00742 3.13605 -3.09690 0.04657 1.12858 -2.80300 -2.06630 0.28531 -0.01188 3.12785 3.13881 -0.00465 1.79310 -2.49241 -0.26560 -1.39450 0.60317 2.82998 1.58642 -2.69987 -0.47822 -1.50733 0.48956 2.71122 1.29994 -2.89172 -0.82097 -1.08727 1.00426 3.07501 2.92364 -1.27250 0.85972 -0.97556 1.11149 -3.03948 0.00026 -3.14155 3.14111 -0.00070 -0.00258 3.14089 3.13923 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001653 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.754554e-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 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 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.4236 1.387 1.5722 1.3671 1.0846 1.4162 1.0845 1.4185 1.4157 1.4171 1.4243 1.3589 1.471 1.3777 1.361 1.3914 1.4015 1.4117 1.3793 1.0823 1.3918 1.4068 1.3944 1.0838 1.0823 1.5764 1.5737 1.4594 1.4496 1.1011 1.095 1.0922 1.102 1.0952 1.0894 1.1014 1.0925 1.0874 1.0922 1.1028 1.0914 1.4079 1.0824 1.3698 1.0844 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 38 37 37 39 4 4 38 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 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 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 43 43 39 40 40 38 41 41 115.8907 119.5998 124.4927 123.1577 118.2553 118.5764 120.2088 120.7135 119.0755 118.8365 122.7245 118.4373 118.5566 120.6459 120.7967 123.3292 117.2805 119.3569 117.291 118.8094 123.899 122.2195 118.1498 123.5974 118.2382 122.1281 115.2687 122.593 120.3321 120.0903 119.5738 117.1228 119.4991 123.3117 120.5857 119.9573 119.4549 121.1108 119.6961 119.193 119.5503 123.2158 117.1776 116.0398 116.44 111.764 105.3978 112.5469 116.6762 105.4858 106.5466 109.3282 105.0434 112.4782 116.0382 105.6364 107.3043 109.5827 111.5133 108.9862 110.7027 108.5648 108.9842 107.9999 108.4245 113.3109 110.2538 107.7602 108.1764 108.7651 120.7092 120.6424 118.6484 121.0864 119.0177 119.8959 120.3114 118.9881 120.7005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 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 9 9 43 43 37 37 40 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 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 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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 38 38 38 38 39 39 39 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 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 39 40 39 40 4 41 4 -1.5587 179.6418 177.0189 -1.7806 0.4746 -177.405 -178.0248 4.0956 35.1098 -142.0824 -146.4428 36.365 1.5286 -179.0135 -179.6755 -0.2176 -0.3619 179.1589 -179.8287 -0.3078 -0.6536 179.6727 179.8049 0.1311 -179.451 0.4428 0.0717 179.9655 0.5864 178.4242 -179.7403 -1.9026 179.4577 -0.2585 -0.2088 -179.9249 -179.4179 2.6147 1.6572 -176.9279 -178.6425 2.7725 0.1852 -179.7698 -179.5109 0.5341 -1.1151 177.749 -1.0747 -179.8554 177.5876 -1.1932 178.6161 -0.677 0.0323 -179.2609 -177.4767 -0.3412 1.3815 178.517 0.8866 -179.6391 -179.8167 -0.3423 -0.4272 179.6793 -177.4438 2.6628 64.6687 -160.5948 -118.3822 16.3543 -0.6806 179.2134 179.8424 -0.2636 102.7576 -142.7735 -15.2091 -79.8829 34.586 162.1505 90.9277 -154.6631 -27.3731 -86.3266 28.0826 155.3726 74.4557 -165.7077 -47.0628 -62.3191 57.5175 176.1624 167.5011 -72.919 49.2465 -55.9101 63.6698 -174.1648 0.0158 -179.9968 179.9717 -0.0409 -0.1473 179.9608 179.8654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.423573 0.000000 2.454439 1.367065 0.000000 2.858605 2.413026 1.416190 0.000000 2.468128 2.788894 2.440429 1.418537 0.000000 1.386975 2.382137 2.779025 2.437665 1.417082 0.000000 2.159825 1.084617 2.112757 3.389444 3.873492 3.364361 0.000000 3.435009 2.135267 1.084476 2.162032 3.420699 3.863485 2.439848 0.000000 3.759541 4.213130 3.751828 2.469949 1.424307 2.470536 5.297733 4.626815 0.000000 2.344782 3.621259 4.137452 3.678402 2.396411 1.358886 4.496124 5.221865 2.813066 0.000000 4.210052 5.052540 4.911253 3.788419 2.472643 2.825770 6.107237 5.885227 1.471040 2.408904 0.000000 3.617164 4.763022 5.006100 4.198657 2.781056 2.381420 5.721658 6.068874 2.455888 1.361037 1.391437 0.000000 5.604954 6.441554 6.216533 4.995049 3.784683 4.223501 7.502170 7.141236 2.531771 3.662800 1.401511 2.397014 0.000000 4.677874 5.956934 6.346277 5.604235 4.188700 3.620820 6.834954 7.421397 3.779025 2.342112 2.458662 1.411660 2.815440 0.000000 6.329406 7.352176 7.314801 6.191719 4.881126 5.008508 8.369667 8.296224 3.783549 4.115699 2.412280 2.756633 1.379279 2.426371 0.000000 5.944619 7.147223 7.370092 6.444713 5.041210 4.768301 8.082209 8.417676 4.266220 3.605268 2.796660 2.391966 2.409172 1.391839 1.394430 0.000000 7.405283 8.400791 8.300199 7.119413 5.860348 6.073871 9.428980 9.253204 4.665505 5.199066 3.394729 3.840362 2.137712 3.400534 1.083757 2.145978 0.000000 6.821075 8.083840 8.386340 7.504647 6.094417 5.723504 8.977119 9.444902 5.348490 4.482127 3.878750 3.381981 3.381129 2.144999 2.141948 1.082273 2.455242 0.000000 1.572214 2.590261 3.872115 4.428950 3.935284 2.620178 2.744886 4.724679 5.089226 2.902878 5.208439 4.256986 6.535904 4.936028 6.995357 6.312238 8.074625 7.014165 0.000000 4.749047 6.146544 6.809256 6.326968 4.969169 4.037243 6.865873 7.892036 4.886358 2.685352 3.726636 2.434633 4.221049 1.406750 3.732878 2.463082 4.605516 2.711264 4.542623 0.000000 2.720541 3.155179 4.501137 5.366486 5.142852 3.953323 2.788674 5.119976 6.386319 4.335484 6.607688 5.678581 7.946993 6.307954 8.411369 7.692449 9.489218 8.346390 1.576355 5.788680 0.000000 3.260381 3.855735 5.129682 5.858981 5.501722 4.284877 3.621710 5.793738 6.634152 4.452866 6.717346 5.715716 7.998488 6.205422 8.363778 7.570890 9.421821 8.155821 2.149187 5.595427 1.101085 0.000000 3.574635 3.975130 5.335116 6.258073 6.039349 4.810782 3.465397 5.888258 7.275982 5.097585 7.435697 6.433311 8.752947 6.944301 9.140121 8.335722 10.210514 8.916852 2.237789 6.273304 1.095018 1.747941 0.000000 2.885206 2.810200 4.063772 5.121182 5.179110 4.203083 2.181273 4.496033 6.513095 4.861942 6.955061 6.197522 8.332505 6.993222 8.940238 8.352023 10.021111 9.083740 2.285523 6.631078 1.092179 1.757903 1.784262 0.000000 2.767546 3.959873 5.137717 5.465992 4.694940 3.314074 4.179299 6.046541 5.586276 3.006711 5.341540 4.168445 6.512005 4.454624 6.700774 5.807904 7.735990 6.339582 1.573746 3.749341 2.688451 3.043033 2.832477 3.643137 0.000000 3.211223 4.171803 5.328065 5.760704 5.134341 3.863135 4.264153 6.146785 6.072579 3.741571 5.929988 4.859416 7.090370 5.188787 7.318618 6.482246 8.333598 7.010334 2.142736 4.539650 3.092418 3.708036 2.953312 3.946082 1.101992 0.000000 3.647477 4.805055 6.049163 6.428165 5.639198 4.228553 4.896115 6.930815 6.490813 3.776924 6.130103 4.859766 7.235691 4.910728 7.279129 6.244921 8.285375 6.635256 2.234743 3.943442 2.800719 2.870017 2.716690 3.877124 1.095196 1.750553 0.000000 2.981319 4.318697 5.314343 5.357307 4.363717 3.042697 4.770919 6.309519 5.015669 2.369150 4.553966 3.319663 5.619380 3.466426 5.707426 4.784358 6.720962 5.303575 2.273436 2.795699 3.619897 3.855758 3.896610 4.518637 1.089363 1.765007 1.784914 0.000000 4.555764 5.935881 6.734403 6.434377 5.180839 4.103205 6.539608 7.788569 5.328392 2.895626 4.370280 3.061327 5.043773 2.431285 4.704993 3.525387 5.594178 3.766289 4.137031 1.459359 5.085256 4.651236 5.618135 5.928744 3.580141 4.578984 3.514870 2.951918 0.000000 5.427769 6.754624 7.476108 7.093700 5.831423 4.895411 7.376497 8.517127 5.820644 3.713452 4.779804 3.627170 5.248270 2.847442 4.765635 3.610141 5.532974 3.680811 5.089452 2.126452 5.907685 5.332930 6.480019 6.697887 4.646205 5.663720 4.497724 4.053016 1.101433 0.000000 4.826043 6.207061 7.169751 7.053032 5.878385 4.651980 6.659666 8.196841 6.192677 3.544005 5.312186 3.949628 6.041494 3.333428 5.677836 4.430768 6.550139 4.549221 4.047890 2.088224 4.813659 4.340577 5.158694 5.768500 3.253737 4.212877 2.881501 2.816217 1.092495 1.781267 0.000000 3.656717 4.984624 5.773458 5.535838 4.365953 3.264323 5.599028 6.809275 4.686598 2.244716 3.971347 2.726093 4.874165 2.634150 4.834316 3.873573 5.813036 4.364091 3.386887 2.105726 4.318416 3.898022 5.003934 5.056353 3.227285 4.291004 3.330506 2.762847 1.087373 1.781784 1.763552 0.000000 6.102070 7.510169 8.200619 7.707004 6.337708 5.435276 8.185799 9.281496 6.141456 4.092528 4.864363 3.708145 5.054936 2.428212 4.222724 2.841390 4.852119 2.521074 5.733996 1.449590 6.912890 6.686715 7.248641 7.836869 4.679354 5.333952 4.676598 3.740941 2.408278 2.710050 2.630405 3.354097 0.000000 6.283128 7.702661 8.540442 8.212673 6.903412 5.841370 8.256647 9.604910 6.893645 4.556540 5.718470 4.459490 6.050778 3.327264 5.291393 3.915372 5.939861 3.601649 5.644206 2.072407 6.682800 6.434901 6.869440 7.682415 4.418155 5.016415 4.199584 3.625021 2.606271 3.008658 2.351422 3.591307 1.092160 0.000000 6.871958 8.271210 8.913757 8.348255 6.954915 6.137938 8.972224 9.997442 6.629463 4.779652 5.273619 4.234611 5.266023 2.859179 4.261740 2.905165 4.729136 2.287238 6.550275 2.140727 7.650238 7.301085 8.037465 8.552155 5.605391 6.340027 5.526287 4.709760 2.745143 2.585012 3.069366 3.751527 1.102809 1.773075 0.000000 6.467317 7.836336 8.438348 7.863035 6.493738 5.712984 8.554720 9.509919 6.181412 4.417832 4.876407 3.881844 4.910873 2.640481 4.010363 2.753219 4.536539 2.368531 6.214789 2.094709 7.513721 7.419320 7.818517 8.420165 5.093625 5.577124 5.231576 4.077157 3.355037 3.727284 3.604978 4.180056 1.091392 1.768504 1.783729 0.000000 4.879914 5.030611 4.226872 2.811325 2.412041 3.714179 6.088555 4.867211 1.377703 4.189591 2.514494 3.742193 3.015570 4.966562 4.392834 5.195875 5.058702 6.256727 6.316898 6.171894 7.537779 7.819891 8.448505 7.533664 6.904614 7.325482 7.835206 6.362224 6.642065 7.050439 7.541342 6.004307 7.362621 8.173691 7.784052 7.326098 0.000000 5.082290 4.828839 3.726627 2.416227 2.783320 4.200188 5.791373 4.081351 2.421031 5.022356 3.797586 4.874116 4.422038 6.193495 5.797874 6.551496 6.458994 7.622783 6.630579 7.297951 7.689051 8.071419 8.603888 7.492184 7.444294 7.772359 8.415059 7.072884 7.649555 8.114427 8.479662 6.891668 8.558204 9.295609 9.038603 8.551561 1.407909 0.000000 4.273818 3.723089 2.485472 1.415717 2.434983 3.724440 4.594863 2.719442 2.818778 4.831092 4.288504 5.059544 5.228771 6.460680 6.555316 7.078364 7.350328 8.160139 5.844499 7.370147 6.749212 7.223078 7.643370 6.428509 6.844154 7.107985 7.819661 6.662189 7.570564 8.140734 8.280359 6.705803 8.712340 9.320081 9.288371 8.788128 2.418715 1.369818 0.000000 6.144430 5.800735 4.610432 3.400728 3.867588 5.284523 6.713475 4.785328 3.391895 6.080031 4.665363 5.840412 5.065096 7.109176 6.438456 7.332929 6.970074 8.382857 7.700392 8.274552 8.724937 9.109944 9.640826 8.476697 8.521996 8.826013 9.497960 8.140471 8.657507 9.072901 9.516514 7.918261 9.495786 10.274191 9.934258 9.445717 2.153880 1.084369 2.129077 0.000000 4.910193 4.076727 2.717784 2.160717 3.416193 4.594336 4.764202 2.500409 3.903321 5.789867 5.372949 6.113007 6.294457 7.519822 7.630601 8.161703 8.406100 9.243237 6.449684 8.383425 7.187268 7.719150 8.050210 6.721252 7.557915 7.748479 8.528341 7.486065 8.526248 9.109834 9.189741 7.620639 9.738985 10.308102 10.334745 9.822983 3.405468 2.137667 1.084546 2.464022 0.000000 6.281717 6.944640 6.515339 5.182711 4.175204 4.898728 8.025888 7.341289 2.773263 4.556762 2.157930 3.383532 1.082317 3.897652 2.132455 3.386297 2.454636 4.266290 7.358599 5.303284 8.749496 8.841495 9.589092 9.042798 7.443891 7.974386 8.218152 6.587533 6.098633 6.264517 7.107149 5.873998 6.105971 7.114201 6.276886 5.904528 2.724005 4.084541 5.118687 4.522240 6.127323 0.000000 5.851819 6.092328 5.309047 3.893239 3.404648 4.606845 7.157290 5.928685 2.142404 4.857961 2.765079 4.136786 2.723391 5.165263 4.061433 5.100829 4.524109 6.101744 7.226844 6.483988 8.492446 8.719890 9.399110 8.541053 7.690390 8.133607 8.591046 7.045522 7.061686 7.362390 8.023588 6.539261 7.550366 8.450886 7.868838 7.437913 1.082441 2.148297 3.383188 2.452873 4.278406 2.072513 0.000000 0.3396692 0.2668013 0.1542127 1 -928.951225667 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 1.59D+02 5.34D+00. AX will form 42 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 1.69D+01 5.42D-01. 129 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 4.90D-01 1.28D-01. 129 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 5.98D-03 8.74D-03. 129 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 5.75D-05 6.72D-04. 129 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 4.58D-07 4.53D-05. 128 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 3.11D-09 3.35D-06. 64 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 1.81D-11 2.44D-07. 4 vectors produced by pass 8 Test12= 4.45D-14 1.00D-09 XBig12= 1.16D-13 2.06D-08. 2 vectors produced by pass 9 Test12= 4.45D-14 1.00D-09 XBig12= 7.97D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 972 with 132 vectors. Isotropic polarizability for W= 0.000000 317.44 Bohr**3. 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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 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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10435 0.88477 0.21840 0.22392 0.19749 0.74377 0.51893 0.52586 0.47490 0.47893 0.24644 0.23905 0.27721 -0.01564 -0.18331 -0.10979 -0.15203 0.01009 0.00917 0.01203 0.00923 0.01150 1.10447 0.88463 0.22108 0.21930 0.19326 0.75860 0.50764 0.49986 0.46472 0.45181 0.21332 0.25878 0.31070 -0.10224 -0.13293 0.14573 0.03259 0.00699 0.01120 0.01259 0.01619 0.01482 1.10435 0.88470 0.22046 0.22278 0.20056 0.74949 0.50493 0.50954 0.48212 0.45709 0.27765 0.19667 0.29516 0.10261 0.04388 -0.01153 0.03127 0.00739 0.01018 0.01166 0.01624 0.01159 1.10443 0.88480 0.21655 0.22099 0.19707 0.76347 0.51016 0.51567 0.48147 0.34491 0.22991 0.18951 0.26895 0.02600 -0.08069 -0.05398 -0.01381 0.01286 0.01339 0.01322 0.01901 0.01697 1.10432 0.88481 0.22157 0.21826 0.20361 0.75435 0.51832 0.51199 0.49580 0.39331 0.26849 0.23037 0.30421 -0.08369 -0.05149 -0.02585 -0.06058 0.01198 0.01238 0.01129 0.01538 0.01769 1.10463 0.88450 0.18489 0.23746 0.19315 0.76572 0.45624 0.53815 0.46970 0.43670 0.03622 0.21728 0.22061 0.21702 -0.02516 0.27436 -0.03919 0.02102 0.02627 0.01557 0.03055 0.02700 0.27373 0.48963 0.05151 -0.04860 0.00532 0.01003 0.00953 0.27188 0.49544 0.04309 -0.03667 0.01234 0.00472 0.00799 1.10442 0.88479 0.21504 0.22309 0.19580 0.75970 0.51010 0.51533 0.48112 0.36771 0.20983 0.21806 0.28619 -0.44576 -0.19576 -0.28668 -0.02873 0.01125 0.01307 0.01418 0.01974 0.01646 1.08446 0.90855 0.31223 0.34202 0.32289 0.98547 0.67416 0.72137 0.69117 0.86695 0.44749 0.53911 0.48626 -0.09328 -0.13406 -0.11607 -0.10637 0.00276 0.00267 0.00363 0.00414 0.00281 1.10433 0.88483 0.21500 0.22015 0.20643 0.75254 0.51236 0.51303 0.49911 0.36067 0.23328 0.21660 0.27929 -0.43283 -0.12756 -0.21500 -0.12001 0.01305 0.01479 0.01126 0.01669 0.01569 1.10452 0.88459 0.22542 0.20951 0.18948 0.75871 0.52023 0.49421 0.47011 0.44491 0.21213 0.11292 0.16613 0.32473 0.07570 -0.14021 0.02637 0.02268 0.01817 0.02407 0.02543 0.02413 1.10436 0.88470 0.22416 0.21485 0.20334 0.75085 0.51031 0.49830 0.48390 0.44283 0.23103 0.26964 0.27067 0.43623 0.06704 0.14411 0.05087 0.01240 0.01103 0.00882 0.01065 0.01529 1.10445 0.88477 0.21480 0.20312 0.21280 0.75660 0.50508 0.48896 0.50151 0.37264 0.17367 0.09980 0.30468 0.32131 -0.12595 0.29456 -0.15048 0.01390 0.01487 0.01434 0.03171 0.02123 1.10439 0.88470 0.22288 0.21587 0.20160 0.75305 0.50915 0.50135 0.47972 0.43554 0.21540 0.24861 0.30969 0.16586 0.17305 -0.03617 0.01603 0.00766 0.01134 0.01194 0.01447 0.01456 1.10436 0.88468 0.21759 0.21739 0.20786 0.75038 0.50226 0.50149 0.49007 0.46350 0.28256 0.22885 0.29494 -0.10743 0.20165 -0.14969 0.05252 0.00948 0.00967 0.01152 0.01390 0.01163 0.27235 0.49540 0.02328 -0.06597 0.00581 0.00876 0.01017 0.27273 0.48715 0.04363 -0.01929 0.01294 0.00516 0.00757 1.13282 0.85392 0.09588 0.15408 0.20199 0.66147 0.21784 0.33087 0.42082 0.35603 0.04181 0.03385 0.05966 0.10475 0.02775 0.03161 0.03114 0.03008 0.02320 0.03140 0.01630 0.01735 1.09533 0.89602 0.28111 0.28094 0.23112 0.83858 0.63375 0.63205 0.55295 0.70373 0.46389 0.46215 0.30946 -0.38192 -0.09894 -0.01548 -0.09926 0.00825 0.00909 0.00597 0.00681 0.00483 1.10422 0.88492 0.20857 0.21398 0.22812 0.72460 0.49644 0.50661 0.53742 0.51341 0.37170 0.36536 0.35821 0.15838 -0.01139 -0.00215 -0.03121 0.00625 0.00821 0.00376 0.00987 0.00276 0.26270 0.48539 0.04532 -0.00880 0.01090 0.00607 0.00785 0.26772 0.48097 0.05749 0.01670 0.00508 0.01288 0.00611 0.27035 0.48172 0.07783 0.00869 0.00911 0.00585 0.00942 1.10420 0.88490 0.21083 0.21663 0.22461 0.72400 0.50317 0.51320 0.52666 0.51410 0.34828 0.38076 0.37857 0.14374 0.02114 -0.01465 -0.01262 0.00594 0.00584 0.00736 0.00103 0.01079 0.26259 0.48472 0.05141 -0.01039 0.00830 0.00923 0.00723 0.26880 0.48257 0.06073 0.01674 0.00989 0.00749 0.00647 0.26906 0.45654 0.04708 -0.07695 0.00590 0.00940 0.01048 1.10437 0.88489 0.22159 0.22489 0.18943 0.73850 0.52357 0.52904 0.46764 0.49962 0.35918 0.34965 0.17710 0.09057 -0.00892 0.06236 -0.03029 0.01802 0.01773 0.01050 0.00821 0.01103 0.27185 0.48366 0.05880 -0.01483 0.00983 0.00746 0.00332 0.27347 0.48128 0.05301 0.00169 0.00532 0.01235 0.00358 0.27348 0.46340 0.06249 -0.01456 0.01069 0.00561 0.00691 1.10436 0.88491 0.20506 0.22020 0.21160 0.73788 0.49717 0.52070 0.50508 0.48919 0.25536 0.34313 0.26908 0.06627 -0.00555 0.01461 -0.02262 0.01550 0.01469 0.00710 0.01404 0.01511 0.27301 0.48124 0.04520 -0.00424 0.00487 0.01207 0.00451 0.27199 0.48205 0.07288 0.00499 0.00994 0.00711 0.00386 0.27298 0.47732 0.04762 0.00633 0.00503 0.00468 0.01181 1.10435 0.88471 0.22167 0.22044 0.20093 0.74997 0.50963 0.50454 0.48025 0.45413 0.21441 0.25989 0.31273 0.27379 0.04108 0.01203 0.08163 0.00682 0.01005 0.01119 0.01463 0.01414 1.10443 0.88467 0.21822 0.21991 0.19934 0.75720 0.50508 0.50357 0.47404 0.43286 0.23336 0.26239 0.26374 0.14063 0.11731 0.05877 0.07238 0.01276 0.01097 0.00835 0.01186 0.01616 1.10438 0.88469 0.21655 0.22141 0.20306 0.75317 0.50208 0.50861 0.48061 0.46030 0.27922 0.19440 0.29170 -0.02825 0.06035 -0.00947 0.06976 0.00881 0.01062 0.01022 0.01516 0.01263 0.27234 0.49547 0.02089 -0.06864 0.00806 0.01116 0.00524 0.27181 0.49458 0.03972 -0.00799 0.01250 0.00466 0.00766 0.27269 0.49861 0.05155 0.02862 0.00774 0.01196 0.00595 0.27277 0.49955 0.05448 0.04283 0.00549 0.01038 0.00975 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 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 C C H H H H 0.274727 -0.093094 -0.328791 0.119159 0.043486 -0.292706 0.208859 0.201201 0.911048 0.051632 0.826276 -0.193936 -0.845366 -0.258357 -0.460686 -0.199161 0.250207 0.190110 0.125385 0.179560 -0.658065 0.190568 0.153043 0.137024 -0.698463 0.186918 0.147316 0.278493 -0.448666 0.179910 0.169308 0.191990 -0.362869 0.183347 0.147190 0.174233 -0.583015 -0.507982 -0.250005 0.255489 0.177071 0.122872 0.104737 -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 38 39 C C C C C C C O C C C C C C B N C C C C C C C 0.274727 0.115765 -0.127590 0.119159 0.043486 -0.292706 0.911048 0.051632 0.826276 -0.193936 -0.722493 -0.258357 -0.210479 -0.009051 0.125385 0.179560 -0.177429 -0.085736 0.092543 0.141900 -0.478278 -0.252492 -0.072934 -0.00000 342.763 62.141 336.391 72.710 -80.389 273.158 309.095 45.787 316.725 50.207 -62.408 261.867 -4.9664 -0.0006 -0.0004 -0.0002 3.3786 6.1969 37.9500 50.1468 62.5240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9403 50.1384 62.4804 69.1970 80.1904 100.0021 128.2145 139.5318 150.3929 176.7481 185.8111 219.4017 228.4022 264.4933 270.6971 273.8445 298.4475 308.1679 336.6781 337.5675 380.1308 383.0267 410.0016 428.6852 444.3755 489.6173 499.9391 508.6373 515.1443 546.5537 554.5776 592.0448 598.7641 620.6628 638.1590 660.2799 685.0318 692.2058 709.5878 753.9363 771.6248 783.4917 803.1559 817.3756 822.8908 845.2170 849.6837 852.3085 877.8381 912.9909 918.2453 921.6169 925.9701 971.3614 991.5709 1001.9151 1011.0140 1034.1665 1074.3129 1088.0264 1113.3367 1118.1626 1126.7633 1138.6376 1158.2734 1175.1122 1178.3588 1198.5959 1213.7493 1233.0390 1238.7060 1242.8820 1270.8350 1284.6195 1291.1708 1329.8602 1334.2143 1344.8139 1351.4800 1376.8899 1391.1738 1399.9946 1438.5322 1449.0363 1450.6605 1452.1934 1466.2044 1472.7544 1477.0606 1482.0316 1486.3763 1490.0780 1499.0876 1505.7819 1513.9305 1525.2026 1543.6080 1561.6161 1640.8419 1656.3812 1665.4145 1670.7189 1704.6535 2963.7799 2978.1788 3004.5311 3011.5008 3076.7673 3080.5056 3087.2797 3096.7746 3126.7438 3136.6829 3162.7553 3181.8964 3186.2957 3188.1312 3198.0198 3204.0149 3204.9114 3216.1141 3226.0036 3229.7126 3.5059 2.9933 2.8243 3.1246 1.5457 3.3507 2.0845 1.2199 3.2941 2.5343 3.6153 1.3943 3.0984 3.8490 4.5592 3.5547 2.0742 1.8078 3.8674 2.4945 3.8943 3.1029 2.4227 3.2321 4.2069 5.0443 3.3496 5.2745 3.6762 4.5497 3.7761 4.7830 4.1138 7.3350 4.9749 4.1265 4.8563 3.6476 1.4252 1.7945 5.9266 1.3404 3.3079 2.4708 2.9813 1.4845 3.0939 2.2375 5.6022 1.4649 1.5651 2.0154 2.5950 4.3156 1.3091 1.3219 1.3211 3.0333 3.5997 1.4365 1.7844 2.1949 1.4264 2.4851 2.2235 1.4012 1.4590 1.3834 2.8078 1.4268 2.3656 2.1219 2.1670 2.4230 3.7873 1.7130 1.5058 1.5143 4.3515 3.5610 3.0762 5.3503 5.7976 1.0917 1.0987 1.2051 1.8606 1.3540 1.7328 1.4004 1.1173 1.0682 1.3064 1.0437 2.0588 1.1789 2.6793 3.7599 7.4178 6.1267 6.0996 7.5713 7.8558 1.0567 1.0572 1.0504 1.0470 1.0861 1.0863 1.0766 1.0836 1.1007 1.1040 1.0964 1.0959 1.0866 1.0869 1.0878 1.0954 1.0951 1.0953 1.0914 1.0946 0.0030 0.0044 0.0065 0.0088 0.0059 0.0197 0.0202 0.0140 0.0439 0.0466 0.0735 0.0395 0.0952 0.1586 0.1968 0.1571 0.1089 0.1012 0.2583 0.1675 0.3315 0.2682 0.2400 0.3500 0.4895 0.7125 0.4933 0.8040 0.5748 0.8008 0.6843 0.9878 0.8690 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