Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 20-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 47 47 86 87 436 (5D, 7F) def2SVP 135 135 C1[X(C14H26B2IN4)] C1[X(C14H26B2IN4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 372.7030699999999 0 2 AuxInfo=1/0/N:40,36,44,32,9,3,7,8,1,2,13,14,11,12,5,6;20,24,28,19;18/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(1,2,3);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;4.3;/rA:47nC3C3C3HNNC3C3C3HNNBB4HHHI0C3CHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s2;s32;s32;s32;s8;s36;s36;s36;s7;s40;s40;s40;s1;s44;s44;s44;/rC:-1.4183,-2.5025,1.1687;-2.6486,-2.5071,-.69;-2.1286,-3.3343,.3128;-2.2503,-4.4102,.3998;-1.5232,-1.2428,.6915;-2.2671,-1.2519,-.4346;-1.4118,2.5031,1.1705;-2.6425,2.5122,-.6879;-2.1202,3.3374,.3153;-2.2391,4.4135,.4032;-1.52,1.2441,.6925;-2.264,1.2559,-.4335;-.8741,-.0004,1.2241;-2.4447,.0026,-1.3435;-.6522,-.0012,2.4035;-1.5858,.0019,-2.2134;-3.5753,.0042,-1.7992;1.5945,-.0027,.2238;4.0838,-.0008,-.8763;4.9514,-.269,.32;6.0211,-.2983,.0256;4.8442,.515,1.0857;4.7142,-1.2374,.787;4.1613,1.3857,-1.4481;5.1395,1.546,-1.9473;3.3767,1.5603,-2.2004;4.0628,2.1552,-.6667;3.9748,-1.1179,-1.8741;3.7479,-2.079,-1.3871;3.1913,-.9209,-2.622;4.9314,-1.2437,-2.4225;-3.4683,-2.8595,-1.8827;-4.4276,-2.3217,-1.874;-2.9455,-2.5822,-2.81;-3.6658,-3.9383,-1.8987;-3.4617,2.8675,-1.8802;-2.9397,2.5898,-2.8079;-4.4222,2.3319,-1.8717;-3.6567,3.9468,-1.8951;-.6103,2.8232,2.3831;-1.0042,2.3081,3.2715;.4326,2.4982,2.2436;-.6265,3.9043,2.5672;-.618,-2.8254,2.3813;.4259,-2.5034,2.2421;-1.0105,-2.3097,3.2699;-.6373,-3.9065,2.5649; /usr/local/CompChem/Gaussian/g16/g16 Output=51_tBuI_TS.log chk=51_tBuI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 12 1 14 14 12 12 12 1 14 14 11 11 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 18 19 19 19 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 40 40 40 44 44 44 3 5 44 3 6 32 4 6 13 14 9 11 40 9 12 36 10 12 13 14 15 18 16 17 19 20 24 28 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 1.3889 1.3511 1.4883 1.4001 1.3365 1.4895 1.0862 1.3496 1.4995 1.5593 1.3889 1.3511 1.4883 1.4001 1.3365 1.4895 1.0862 1.3496 1.4995 1.5593 1.2001 2.6635 1.2225 1.2189 2.7216 1.5019 1.5018 1.5018 1.1098 1.101 1.1011 1.1098 1.101 1.1011 1.1011 1.1009 1.1098 1.0998 1.1001 1.0969 1.1001 1.0998 1.0969 1.0999 1.1013 1.0968 1.1013 1.0999 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A86 A87 A88 A89 A90 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 5 11 11 15 6 6 6 12 12 16 18 18 18 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 19 19 19 29 29 30 2 2 2 33 33 34 8 8 8 37 37 38 7 7 7 41 41 42 1 1 1 45 45 46 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 5 44 44 6 32 32 2 4 4 6 13 13 5 14 14 11 40 40 12 36 36 8 10 10 12 13 13 11 14 14 11 15 18 15 18 18 12 16 17 16 17 17 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 107.519 130.3235 122.1279 108.1799 129.6515 122.16 106.1071 126.9491 126.9425 109.3417 127.8365 122.7186 108.8516 127.7082 122.9378 107.5196 130.3232 122.1279 108.18 129.6512 122.1601 106.1068 126.9489 126.9429 109.3413 127.838 122.7175 108.8515 127.7078 122.9379 112.0385 115.3751 105.4926 115.3761 105.4754 101.4042 107.0523 109.5278 108.9435 109.5277 108.9429 112.6851 101.9038 101.6378 101.6328 115.9924 116.0016 115.9459 110.5014 111.7507 111.7406 107.2816 107.2738 108.0776 110.4908 111.7006 111.7401 107.3266 107.2865 108.0857 111.7345 111.7086 110.4862 108.0636 107.2933 107.3448 110.9776 110.7219 110.0856 107.3358 108.9046 108.7359 110.7226 110.977 110.0858 107.3346 108.7362 108.9051 111.3831 110.0809 109.9266 107.6516 108.7053 109.0294 110.0812 111.3841 109.9269 107.6504 109.0295 108.7047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A91 A92 13 13 18 18 19 19 16 16 -1 -2 178.2152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8993 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 5 5 44 44 3 3 44 44 3 3 3 5 5 5 6 6 32 32 3 3 32 32 3 3 3 6 6 6 1 1 13 13 1 1 1 6 6 6 2 2 2 5 5 5 11 11 40 40 9 9 40 40 9 9 9 11 11 11 12 12 36 36 9 9 36 36 9 9 9 12 12 12 7 7 13 13 7 7 7 12 12 12 8 8 8 11 11 11 5 5 5 11 11 11 15 15 15 18 18 18 24 24 24 28 28 28 18 18 18 20 20 20 28 28 28 18 18 18 20 20 20 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 3 3 3 5 5 5 5 44 44 44 44 44 44 3 3 3 3 6 6 6 6 32 32 32 32 32 32 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 40 40 40 40 40 40 9 9 9 9 12 12 12 12 36 36 36 36 36 36 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 2 4 2 4 6 13 6 13 45 46 47 45 46 47 1 4 1 4 5 14 5 14 33 34 35 33 34 35 2 14 2 14 11 15 18 11 15 18 12 16 17 12 16 17 8 10 8 10 12 13 12 13 41 42 43 41 42 43 7 10 7 10 11 14 11 14 37 38 39 37 38 39 8 14 8 14 5 15 18 5 15 18 6 16 17 6 16 17 20 24 28 20 24 28 20 24 28 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 0.2748 179.8806 -177.7389 1.8669 -0.2717 -176.6191 177.9401 1.5927 120.1697 -120.4995 0.0506 -57.5934 61.7374 -177.7126 -0.1815 -179.7873 178.7501 -0.8557 0.0188 171.9903 -179.0095 -7.038 121.7918 -119.1143 1.1504 -59.4072 59.6867 179.9513 0.1589 -172.2758 176.7304 4.2957 -163.5892 -28.8638 82.1482 20.5079 155.2334 -93.7546 162.1806 -79.1498 44.5172 -26.8805 91.7891 -144.5438 -0.2792 -179.8833 177.7425 -1.8616 0.2836 176.6287 -177.9354 -1.5903 120.4723 -120.1961 -0.0775 -61.7555 57.576 177.6946 0.1768 179.781 -178.749 0.8551 -0.0067 -171.9747 179.0163 7.0483 119.0987 -121.8087 -1.1668 -59.6957 59.3968 -179.9613 -0.1739 172.2574 -176.7435 -4.3122 163.6002 28.8752 -82.1267 -20.4994 -155.2244 93.7736 -162.1763 79.154 -44.5126 26.8888 -91.7809 144.5525 -110.3539 129.4083 9.8154 131.3335 11.0957 -108.4973 10.5087 -109.7291 130.6779 -179.9882 -60.6049 60.645 -70.5896 48.7936 170.0436 70.6155 -170.0012 -48.7513 -179.7574 -60.3574 60.8672 70.6873 -169.9127 -48.6881 -70.5397 48.8603 170.0849 -60.8973 60.3006 179.7256 48.6587 169.8565 -70.7185 -170.118 -48.9202 70.5049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 458 A 436 A 749 458 1976.3768827138 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 54 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00502 0.00003 0.00135 0.00136 0.00188 0.00190 0.00237 0.00242 0.00362 0.00395 0.00472 0.00556 0.00654 0.00837 0.01217 0.01220 0.01313 0.01334 0.01787 0.01807 0.01933 0.02622 0.02860 0.03110 0.03120 0.03823 0.04263 0.04265 0.04281 0.04292 0.04357 0.04377 0.04398 0.04504 0.04511 0.04531 0.04579 0.04850 0.04990 0.05324 0.05466 0.05472 0.05514 0.05521 0.05596 0.05616 0.05682 0.05699 0.05878 0.07313 0.07759 0.08229 0.09726 0.09733 0.10425 0.11432 0.11843 0.11849 0.12318 0.12414 0.12420 0.12473 0.12502 0.12522 0.12700 0.13965 0.13974 0.14006 0.14023 0.14350 0.14407 0.14512 0.14649 0.14668 0.14847 0.14908 0.15296 0.16195 0.16626 0.16821 0.18424 0.19307 0.19502 0.19523 0.20834 0.21112 0.22315 0.22520 0.23112 0.23886 0.24524 0.24913 0.25837 0.27158 0.28062 0.30868 0.31124 0.31683 0.32638 0.32810 0.32996 0.33647 0.33717 0.33869 0.34170 0.34213 0.34352 0.34375 0.34402 0.34477 0.34508 0.34551 0.34557 0.34596 0.34707 0.35008 0.35103 0.35104 0.35355 0.35356 0.35376 0.35379 0.35460 0.35928 0.37450 0.38187 0.38641 0.43507 0.43558 0.46428 0.46860 0.48196 0.49912 0.57885 0.58163 2.346664937e-10 0.00000000e+00 Linear search 1 2 0.00038135 0.00000008 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 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 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.63107 2.56129 2.81101 2.63874 2.53684 2.81536 2.05297 2.55638 2.79277 2.94433 2.63107 2.56128 2.81101 2.63874 2.53684 2.81536 2.05297 2.55639 2.79277 2.94433 2.26274 5.56303 2.31729 2.30327 4.34005 2.87341 2.87348 2.87348 2.08960 2.07884 2.07883 2.08951 2.07866 2.07889 2.07886 2.07863 2.08952 2.07858 2.07941 2.07332 2.07942 2.07858 2.07332 2.08070 2.08143 2.07311 2.08143 2.08070 2.07311 1.87686 2.27873 2.12751 1.88813 2.26421 2.13058 1.85492 2.21334 2.21492 1.90448 2.24121 2.13745 1.90038 2.23496 2.12946 1.87687 2.27873 2.12750 1.88813 2.26421 2.13058 1.85491 2.21334 2.21492 1.90448 2.24122 2.13744 1.90037 2.23494 2.12946 1.99314 2.07428 1.78442 2.07429 1.78402 1.64752 1.86305 1.90889 1.90729 1.90888 1.90728 1.96563 1.86984 1.86535 1.86502 1.95262 1.95267 1.95195 1.90922 1.95022 1.95005 1.88146 1.88134 1.88902 1.90903 1.94961 1.95003 1.88228 1.88148 1.88893 1.95000 1.94959 1.90899 1.88869 1.88159 1.88252 1.93893 1.93586 1.92012 1.87219 1.89903 1.89639 1.93587 1.93893 1.92012 1.87217 1.89639 1.89903 1.94431 1.92952 1.91925 1.87508 1.89552 1.89890 1.92952 1.94433 1.91925 1.87507 1.89889 1.89552 3.11033 3.14115 0.00339 3.14036 -3.12423 0.01274 -0.00067 -3.13252 3.12843 -0.00343 2.11491 -2.08468 0.01779 -1.01100 1.07260 -3.10812 -0.00492 3.14130 3.11199 -0.02497 0.00461 2.94181 -3.11458 -0.17738 2.14305 -2.05951 0.03913 -1.02621 1.05441 -3.13014 -0.00248 -2.95445 3.13007 0.17810 -2.89897 -0.30944 1.47195 0.25353 2.84306 -1.65874 2.82445 -1.39531 0.76378 -0.54560 1.51782 -2.60628 -0.00340 -3.14036 3.12429 -0.01267 0.00068 3.13250 -3.12847 0.00335 2.08429 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0.00004 0.00013 0.00014 0.00013 0.00012 0.00012 0.00012 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00006 -0.00000 -0.00000 0.00001 -0.00000 0.00003 0.00004 0.00003 -0.00049 -0.00048 -0.00050 -0.00049 -0.00048 -0.00050 -0.00051 -0.00050 -0.00052 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00012 -0.00012 -0.00012 2.63107 2.56129 2.81101 2.63874 2.53685 2.81536 2.05297 2.55638 2.79276 2.94433 2.63107 2.56128 2.81101 2.63874 2.53685 2.81536 2.05297 2.55639 2.79276 2.94433 2.26274 5.56329 2.31729 2.30327 4.34002 2.87341 2.87349 2.87348 2.08960 2.07884 2.07883 2.08951 2.07866 2.07889 2.07886 2.07863 2.08952 2.07858 2.07941 2.07332 2.07941 2.07859 2.07332 2.08070 2.08143 2.07311 2.08143 2.08070 2.07311 1.87686 2.27873 2.12751 1.88813 2.26421 2.13058 1.85492 2.21334 2.21492 1.90448 2.24121 2.13745 1.90038 2.23496 2.12944 1.87687 2.27873 2.12750 1.88813 2.26421 2.13058 1.85491 2.21334 2.21492 1.90448 2.24122 2.13744 1.90037 2.23495 2.12945 1.99314 2.07430 1.78437 2.07431 1.78409 1.64744 1.86304 1.90889 1.90729 1.90888 1.90728 1.96563 1.86984 1.86537 1.86501 1.95259 1.95266 1.95197 1.90921 1.95022 1.95005 1.88146 1.88134 1.88903 1.90903 1.94961 1.95003 1.88228 1.88148 1.88893 1.95000 1.94959 1.90899 1.88869 1.88160 1.88252 1.93893 1.93586 1.92012 1.87219 1.89903 1.89639 1.93587 1.93892 1.92012 1.87217 1.89640 1.89903 1.94431 1.92952 1.91925 1.87507 1.89552 1.89890 1.92952 1.94433 1.91925 1.87507 1.89889 1.89552 3.11028 3.14120 0.00339 3.14037 -3.12423 0.01274 -0.00066 -3.13255 3.12843 -0.00345 2.11489 -2.08470 0.01777 -1.01102 1.07258 -3.10814 -0.00492 3.14130 3.11199 -0.02498 0.00462 2.94175 -3.11458 -0.17744 2.14307 -2.05949 0.03915 -1.02620 1.05443 -3.13012 -0.00248 -2.95440 3.13009 0.17818 -2.89899 -0.30939 1.47187 0.25348 2.84308 -1.65884 2.82446 -1.39531 0.76379 -0.54567 1.51774 -2.60634 -0.00340 -3.14036 3.12428 -0.01268 0.00068 3.13249 -3.12847 0.00334 2.08435 -2.11524 -0.01811 -1.07287 1.01073 3.10786 0.00492 -3.14131 -3.11201 0.02494 -0.00460 -2.94170 3.11460 0.17750 2.05956 -2.14302 -0.03910 -1.05438 1.02623 3.13015 0.00247 2.95435 -3.13004 -0.17816 2.89906 0.30946 -1.47163 -0.25349 -2.84309 1.65901 -2.82451 1.39527 -0.76383 0.54566 -1.51775 2.60634 -1.99660 2.18569 0.10247 2.22456 0.12367 -1.95955 0.11404 -1.98686 2.21311 3.14154 -1.05964 1.05980 -1.10277 0.97923 3.09867 1.10308 -3.09811 -0.97867 -3.13768 -1.05516 1.06371 1.10394 -3.09672 -0.97785 -1.10229 0.98024 3.09910 -1.06280 1.05572 3.13850 0.97859 3.09710 -1.10330 -3.09841 -0.97990 1.10288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.002222 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.936289e-10 Optimization completed on the basis of negligible forces. -- 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 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 18 19 19 19 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 40 40 40 44 44 44 3 5 44 3 6 32 4 6 13 14 9 11 40 9 12 36 10 12 13 14 15 18 16 17 19 20 24 28 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 1.3923 1.3554 1.4875 1.3964 1.3424 1.4898 1.0864 1.3528 1.4779 1.5581 1.3923 1.3554 1.4875 1.3964 1.3424 1.4898 1.0864 1.3528 1.4779 1.5581 1.1974 2.9438 1.2263 1.2188 2.2967 1.5205 1.5206 1.5206 1.1058 1.1001 1.1001 1.1057 1.1 1.1001 1.1001 1.1 1.1057 1.0999 1.1004 1.0972 1.1004 1.0999 1.0972 1.1011 1.1014 1.097 1.1014 1.1011 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 5 11 11 15 6 6 6 12 12 16 18 18 18 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 19 19 19 29 29 30 2 2 2 33 33 34 8 8 8 37 37 38 7 7 7 41 41 42 1 1 1 45 45 46 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 5 44 44 6 32 32 2 4 4 6 13 13 5 14 14 11 40 40 12 36 36 8 10 10 12 13 13 11 14 14 11 15 18 15 18 18 12 16 17 16 17 17 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 107.5364 130.5614 121.8975 108.1817 129.7299 122.0734 106.2788 126.8151 126.9054 109.1187 128.4121 122.4669 108.8837 128.0535 122.0088 107.5365 130.5619 121.897 108.1818 129.7298 122.0734 106.2787 126.815 126.9057 109.1188 128.4125 122.4663 108.8834 128.0529 122.009 114.1984 118.8474 102.2395 118.848 102.2169 94.396 106.7449 109.3713 109.2795 109.371 109.2791 112.6221 107.134 106.8766 106.8576 111.8769 111.8797 111.8382 109.39 111.7396 111.7298 107.7997 107.7929 108.2331 109.3796 111.7046 111.7283 107.8469 107.8011 108.2278 111.7269 111.7032 109.3773 108.2137 107.8074 107.8607 111.0924 110.9165 110.0148 107.2683 108.8061 108.6553 110.917 111.0923 110.0149 107.2676 108.6553 108.8064 111.4008 110.5536 109.9651 107.434 108.6055 108.7988 110.5534 111.4018 109.9652 107.4336 108.7983 108.6055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 13 18 19 16 -1 178.2085 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 5 5 44 44 3 3 44 44 3 3 3 5 5 5 6 6 32 32 3 3 32 32 3 3 3 6 6 6 1 1 13 13 1 1 1 6 6 6 2 2 2 5 5 5 11 11 40 40 9 9 40 40 9 9 9 11 11 11 12 12 36 36 9 9 36 36 9 9 9 12 12 12 7 7 13 13 7 7 7 12 12 12 8 8 8 11 11 11 5 5 5 11 11 11 15 15 15 18 18 18 24 24 24 28 28 28 18 18 18 20 20 20 28 28 28 18 18 18 20 20 20 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 3 3 3 5 5 5 5 44 44 44 44 44 44 3 3 3 3 6 6 6 6 32 32 32 32 32 32 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 40 40 40 40 40 40 9 9 9 9 12 12 12 12 36 36 36 36 36 36 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 2 4 2 4 6 13 6 13 45 46 47 45 46 47 1 4 1 4 5 14 5 14 33 34 35 33 34 35 2 14 2 14 11 15 18 11 15 18 12 16 17 12 16 17 8 10 8 10 12 13 12 13 41 42 43 41 42 43 7 10 7 10 11 14 11 14 37 38 39 37 38 39 8 14 8 14 5 15 18 5 15 18 6 16 17 6 16 17 20 24 28 20 24 28 20 24 28 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 0.1945 179.9296 -179.0053 0.7299 -0.0382 -179.4804 179.2457 -0.1965 121.1754 -119.4433 1.019 -57.9258 61.4554 -178.0822 -0.2819 179.9832 178.3041 -1.4307 0.2642 168.5534 -178.4525 -10.1633 122.7877 -118.0013 2.2419 -58.7977 60.4133 -179.3435 -0.1419 -169.2777 179.34 10.2043 -166.0985 -17.7295 84.3363 14.5262 162.8951 -95.039 161.8292 -79.9455 43.7613 -31.2607 86.9646 -149.3286 -0.1948 -179.9292 179.0086 -0.7258 0.039 179.4793 -179.2483 0.1921 119.4208 -121.1979 -1.0409 -61.4738 57.9074 178.0645 0.2817 -179.9842 -178.3045 1.4296 -0.2634 -168.5488 178.4534 10.168 117.9961 -122.7935 -2.2475 -60.4187 58.7917 179.3377 0.141 169.2731 -179.3392 -10.2071 166.1021 17.7333 -84.319 -14.5247 -162.8935 95.0543 -161.8321 79.9425 -43.7639 31.2622 -86.9633 149.3304 -114.3688 125.2582 5.8997 127.4862 7.1132 -112.2453 6.5629 -113.8101 126.8314 180.0013 -60.7088 60.7261 -63.1808 56.1091 177.544 63.2049 -177.5053 -56.0704 -179.7734 -60.4535 60.9488 63.2535 -177.4265 -56.0243 -63.1547 56.1652 177.5675 -60.8889 60.4931 179.8279 56.0742 177.4562 -63.209 -177.5191 -56.1371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0398852260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.7030699999999 AuxInfo=1/0/N:40,36,44,32,9,3,7,8,1,2,13,14,11,12,5,6;20,24,28,19;18/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(1,2,3);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;4.3;/rA:47nC3C3C3HNNC3C3C3HNNBB4HHHI0C3CHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s2;s32;s32;s32;s8;s36;s36;s36;s7;s40;s40;s40;s1;s44;s44;s44;/rC:-1.4183,-2.5025,1.1687;-2.6486,-2.5071,-.69;-2.1286,-3.3343,.3128;-2.2503,-4.4102,.3998;-1.5232,-1.2428,.6915;-2.2671,-1.2519,-.4346;-1.4118,2.5031,1.1705;-2.6425,2.5122,-.6879;-2.1202,3.3374,.3153;-2.2391,4.4135,.4032;-1.52,1.2441,.6925;-2.264,1.2559,-.4335;-.8741,-.0004,1.2241;-2.4447,.0026,-1.3435;-.6522,-.0012,2.4035;-1.5858,.0019,-2.2134;-3.5752,.0042,-1.7992;1.5945,-.0027,.2238;4.0838,-.0009,-.8763;4.9514,-.2689,.32;6.0211,-.2983,.0256;4.8442,.515,1.0856;4.7141,-1.2374,.787;4.1613,1.3857,-1.4481;5.1395,1.546,-1.9473;3.3767,1.5603,-2.2004;4.0628,2.1552,-.6667;3.9748,-1.1179,-1.8741;3.7479,-2.079,-1.3871;3.1912,-.9209,-2.622;4.9314,-1.2437,-2.4225;-3.4683,-2.8595,-1.8827;-4.4276,-2.3217,-1.874;-2.9455,-2.5822,-2.81;-3.6658,-3.9383,-1.8987;-3.4617,2.8675,-1.8802;-2.9397,2.5898,-2.8078;-4.4222,2.3319,-1.8717;-3.6567,3.9468,-1.8951;-.6104,2.8232,2.3831;-1.0042,2.3081,3.2715;.4326,2.4982,2.2436;-.6265,3.9043,2.5672;-.618,-2.8254,2.3813;.4259,-2.5034,2.2421;-1.0105,-2.3097,3.2699;-.6373,-3.9065,2.5649; 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AuxInfo=1/0/N:40,36,44,32,9,3,7,8,1,2,13,14,11,12,5,6;20,24,28,19,18/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;/rA:47nC3C3C3HNNC3C3C3HNNBB4HHHICCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s2;s32;s32;s32;s8;s36;s36;s36;s7;s40;s40;s40;s1;s44;s44;s44;/rC:-1.447,-2.5077,1.1874;-2.6629,-2.5125,-.6833;-2.1442,-3.3394,.3152;-2.2575,-4.417,.394;-1.5573,-1.2406,.7193;-2.2968,-1.2495,-.4135;-1.4439,2.508,1.1882;-2.6598,2.5149,-.6825;-2.1401,3.3408,.3162;-2.2519,4.4185,.3953;-1.5558,1.2411,.7197;-2.2952,1.2513,-.4131;-.9854,-.0002,1.2836;-2.4098,.0011,-1.3358;-.6152,-.0006,2.4223;-1.4816,.0007,-2.1372;-3.4999,.0019,-1.881;1.7362,-.001,.1616;3.8311,-.0007,-.7797;4.8314,-.1664,.3535;5.857,-.1713,-.0599;4.7652,.6577,1.0792;4.6821,-1.1133,.8933;3.9957,1.3336,-1.4901;4.9939,1.3763,-1.9639;3.2418,1.4699,-2.2794;3.9188,2.1794,-.791;3.8778,-1.1688,-1.7521;3.7148,-2.1299,-1.2422;3.1225,-1.0681,-2.5454;4.8725,-1.2059,-2.2336;-3.4617,-2.8638,-1.8909;-4.4223,-2.328,-1.8997;-2.9251,-2.5874,-2.8109;-3.6585,-3.943,-1.9101;-3.4582,2.8675,-1.89;-2.9219,2.5908,-2.8101;-4.4194,2.3328,-1.8989;-3.6537,3.9469,-1.9088;-.6707,2.8256,2.4187;-1.0932,2.3192,3.3005;.374,2.4922,2.3158;-.6805,3.9077,2.5984;-.6743,-2.8266,2.4178;.371,-2.4949,2.3149;-1.0958,-2.3198,3.2997;-.6857,-3.9088,2.5974; 0.2849929 0.1718844 0.1377318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 454 453 454 454 454 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 454 454 454 454 454 MxSgAt= 47 MxSgA2= 47. 1 0.7782 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 14210 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 138 vectors produced by pass 0 Test12= 6.05D-14 1.00D-09 XBig12= 1.63D-01 7.23D-02. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.05D-14 1.00D-09 XBig12= 3.09D-02 2.17D-02. 138 vectors produced by pass 2 Test12= 6.05D-14 1.00D-09 XBig12= 6.21D-04 4.90D-03. 138 vectors produced by pass 3 Test12= 6.05D-14 1.00D-09 XBig12= 8.90D-06 5.63D-04. 138 vectors produced by pass 4 Test12= 6.05D-14 1.00D-09 XBig12= 1.42D-07 5.55D-05. 138 vectors produced by pass 5 Test12= 6.05D-14 1.00D-09 XBig12= 1.34D-09 3.82D-06. 134 vectors produced by pass 6 Test12= 6.05D-14 1.00D-09 XBig12= 1.12D-11 3.36D-07. 69 vectors produced by pass 7 Test12= 6.05D-14 1.00D-09 XBig12= 8.95D-14 2.64D-08. 5 vectors produced by pass 8 Test12= 6.05D-14 1.00D-09 XBig12= 9.58D-16 1.75D-09. 4 vectors produced by pass 9 Test12= 6.05D-14 1.00D-09 XBig12= 2.02D-15 2.56D-09. 3 vectors produced by pass 10 Test12= 6.05D-14 1.00D-09 XBig12= 2.87D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1043 with 144 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 305.678 0.021 267.404 7.136 -0.023 253.886 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 C C C H N N C C C H N N B B H H H I C C H H H C H H H C H H H C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00524 0.00374 -0.00208 0.00001 -0.00773 -0.00011 0.00524 0.00374 -0.00208 0.00001 -0.00775 -0.00011 0.05177 -0.00021 -0.00081 0.00017 0.00008 0.00022 0.27660 -0.02856 0.01707 0.00339 0.00338 -0.02883 0.01683 0.00336 0.00333 -0.02884 0.00332 0.00337 0.01681 -0.00103 0.00055 0.00051 0.00001 -0.00103 0.00051 0.00055 0.00001 -0.00130 0.00036 0.00036 0.00001 -0.00131 0.00036 0.00036 0.00001 5.89212 4.20806 -2.33628 0.05421 -2.49794 -0.03569 5.88570 4.20326 -2.33402 0.05390 -2.50495 -0.03500 74.25538 -0.30348 -3.63910 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0.000001006 0.000001153 -0.000000251 0.000000778 0.000000068 0.000000046 0.000001095 0.000001428 0.000000045 0.000003495 -0.000003885 -0.000000246 -0.000001326 0.000000664 -0.000000491 -0.000000736 0.000001114 0.000000687 -0.000000661 0.000001017 0.031903528 0.003586247 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7973 0.7979 0.7807 0.7795 0.7782 0.7787 0.7759 0.7762 0.7749 0.7754 0.7756 0.7760 0.7753 0.7753 0.7761 0.7768 0.7772 0.7772 0.7767 0.7765 0.7756 0.7758 0.7761 0.7762 0.7769 0.7767 0.7769 0.7767 0.7764 0.7764 0.7776 0.7825 0.7768 0.7751 0.7761 0.7763 0.7764 0.7764 0.7764 0.7764 0.7755 0.7764 0.7764 0.7759 0.7753 0.7764 0.7764 0.7763 0.7769 0.7764 0.7764 0.7764 open 1 1 1 -1114.88656341952 -1114.88656578991 -0.000002370389 -1114.88656591840 -0.000000128490 -1114.88656592008 -0.000000001683 -1114.88656592024 -0.000000000156 -1114.88656592027 -0.000000000035 -1114.88656592025 0.000000000025 -1114.88656592028 -0.000000000025 -1114.88656592028 -0.000000000001 -1114.88656592 9 0.7764 9.212114301586e+02 -6.484581891209e+03 2.467181413476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572432880 LenY= 1572222658 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7764 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C H N N C C C H N N B B H H H I C C H H H C H H H C H H H C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.02462 0.01509 -0.01023 0.00015 -0.04147 0.00521 0.02462 0.01509 -0.01023 0.00015 -0.04148 0.00522 0.09377 -0.00159 -0.00542 0.00176 0.00059 0.00027 0.13321 -0.00804 0.00394 0.00062 0.00062 -0.00834 0.00378 0.00060 0.00060 -0.00836 0.00059 0.00060 0.00376 -0.00429 0.00217 0.00206 0.00005 -0.00429 0.00206 0.00217 0.00005 -0.00591 0.00190 0.00179 0.00008 -0.00591 0.00179 0.00190 0.00008 27.67756 16.96706 -11.50139 0.68119 -13.40050 1.68463 27.67437 16.96517 -11.50046 0.68112 -13.40185 1.68525 134.49682 -2.28010 -24.23158 7.86817 2.63496 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2.91814 2.92705 2.94498 2.95874 2.95919 2.98749 3.02035 3.02473 3.02880 3.03008 3.03237 3.03948 3.04171 3.04557 3.04895 3.12326 3.12529 3.15026 3.15106 3.15129 3.19965 3.23000 3.23339 3.40636 3.43016 3.45072 3.47031 3.56011 3.64568 19.01635 19.03189 19.75038 56.71234 2-A. -6.29344683e-01 7.21211174e-04 3.21387681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5996 0.0018 0.8169 1.7961 -142.8235 -130.9152 -146.3694 0.0156 0.4743 -0.0010 -2.7875 9.1209 -6.3334 0.0156 0.4743 -0.0010 108.6136 -0.4266 19.9698 -14.6318 0.0207 -24.6093 25.6969 0.3385 10.3783 0.1570 -6257.2172 -3273.0526 -1707.2194 0.9991 47.3599 -1.6315 0.2169 -0.0281 -0.7740 -1565.3979 -1345.0450 -823.8958 1.1682 62.0569 1.1803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1114.8865659 0.776358 0. 0.750521 7.912E-9 7.047E-7 -1.9019604,2.9889892,-1.0870288,0.8331643,1.1263271,5.2459905 C01 [X(C14H26B2I1N4)] -0.6342684 -0.0892057 0.298515 0.000000004 -0.000000051 -0.000000048 0.000000204 -0.000000022 0.000000440 0.000000421 -0.000000263 0.000000455 0.000000141 -0.000000252 0.000000264 -0.000000051 0.000000432 -0.000000113 -0.000000616 -0.000000159 0.000000129 -0.000000067 -0.000000414 0.000000063 0.000000287 0.000000033 0.000000765 -0.000000056 -0.000000191 -0.000000044 0.000000000 -0.000000263 0.000000337 -0.000002288 0.000000014 0.000000645 -0.000000219 -0.000000560 0.000000253 0.000002465 -0.000000166 0.000000046 -0.000000419 0.000000024 0.000000492 0.000000576 0.000000012 0.000000033 -0.000000160 -0.000000261 0.000000379 -0.000000484 -0.000000455 0.000000581 -0.000001761 -0.000001971 0.000000529 0.000000821 0.000002314 -0.000003553 0.000000108 0.000001687 -0.000000788 0.000000125 0.000000640 -0.000001065 0.000000350 0.000000619 -0.000000732 0.000000005 0.000000528 -0.000000804 0.000001734 0.000000187 0.000001326 -0.000000120 0.000000904 -0.000000646 -0.000000456 0.000000224 -0.000000536 -0.000000056 0.000000792 -0.000000431 -0.000000235 -0.000001471 -0.000000325 -0.000000003 0.000000402 -0.000000839 -0.000000733 0.000000398 -0.000000317 -0.000000534 0.000000940 -0.000000800 -0.000000359 -0.000000391 0.000000525 -0.000000362 -0.000000403 0.000000628 -0.000000460 -0.000000204 0.000000495 -0.000000287 -0.000000330 0.000000498 -0.000000347 -0.000000306 0.000000422 -0.000000624 -0.000000282 0.000000363 -0.000000417 -0.000000403 0.000000797 -0.000000332 -0.000000321 0.000000540 0.000000277 -0.000000106 0.000000087 0.000000743 -0.000000240 0.000000066 0.000000420 0.000000053 -0.000000169 0.000000370 -0.000000181 0.000000103 0.000000771 -0.000000159 0.000000110 0.000000438 -0.000000060 -0.000000234 0.000000651 -0.000000196 0.000000027 0.000000534 -0.000000125 0.000000048 372.7030699999999 AuxInfo=1/0/N:40,36,44,32,9,3,7,8,1,2,13,14,11,12,5,6;20,24,28,19,18/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;/rA:47nC3C3C3HNNC3C3C3HNNBB4HHHICCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s2;s32;s32;s32;s8;s36;s36;s36;s7;s40;s40;s40;s1;s44;s44;s44;/rC:-1.8188,-2.6097,-.4115;-2.9473,-1.3807,-1.8927;-2.5979,-2.6917,-1.5625;-2.8742,-3.5953,-2.0986;-1.7197,-1.2998,-.0778;-2.4071,-.5601,-.978;-1.0648,1.4649,2.4146;-2.1917,2.7034,.9399;-1.5937,2.7351,2.2013;-1.546,3.5824,2.8796;-1.3466,.7162,1.3205;-2.0312,1.4715,.4311;-.9911,-.6937,1.0562;-2.2953,.9932,-1.028;-.6701,-1.3906,1.9754;-1.3469,1.31,-1.7379;-3.3507,1.4602,-1.4198;1.7417,-.4572,-.0126;3.8483,-.2307,-.8988;4.7672,-1.1505,-.1105;5.7959,-1.0704,-.508;4.7967,-.8809,.9556;4.4568,-2.2028,-.1909;4.2385,1.2305,-.7416;5.2497,1.3874,-1.1607;3.5451,1.8966,-1.276;4.2617,1.5344,.3154;3.7577,-.6378,-2.3611;3.4328,-1.6827,-2.4735;3.0577,.0018,-2.9187;4.7537,-.5409,-2.8313;-3.7417,-.8683,-3.0443;-4.6101,-.2882,-2.6992;-3.134,-.2026,-3.6754;-4.0969,-1.7057,-3.6577;-2.8802,3.7876,.185;-2.3557,4.0041,-.7578;-3.9095,3.4981,-.0731;-2.911,4.7038,.7878;-.3017,.9159,3.5674;-.8295,.0683,4.0314;.6845,.551,3.2398;-.1564,1.6952,4.3257;-1.1514,-3.6758,.3828;-.065,-3.5003,.4297;-1.5266,-3.7004,1.4176;-1.3317,-4.6548,-.0782; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 135 C1[X(C14H26B2IN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.7030699999999 AuxInfo=1/0/N:40,36,44,32,9,3,7,8,1,2,13,14,11,12,5,6;20,24,28,19,18/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;/rA:47nC3C3C3HNNC3C3C3HNNBB4HHHICCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s2;s32;s32;s32;s8;s36;s36;s36;s7;s40;s40;s40;s1;s44;s44;s44;/rC:-1.8188,-2.6097,-.4115;-2.9473,-1.3807,-1.8927;-2.5979,-2.6917,-1.5625;-2.8742,-3.5953,-2.0986;-1.7197,-1.2998,-.0778;-2.4071,-.5601,-.978;-1.0648,1.4649,2.4146;-2.1917,2.7034,.9399;-1.5937,2.7351,2.2013;-1.546,3.5824,2.8796;-1.3466,.7162,1.3205;-2.0312,1.4715,.4311;-.9911,-.6937,1.0562;-2.2953,.9932,-1.028;-.6701,-1.3906,1.9754;-1.3469,1.31,-1.7379;-3.3507,1.4602,-1.4198;1.7417,-.4572,-.0126;3.8483,-.2307,-.8988;4.7672,-1.1505,-.1105;5.7959,-1.0704,-.508;4.7967,-.8809,.9556;4.4568,-2.2028,-.1909;4.2385,1.2305,-.7416;5.2497,1.3874,-1.1607;3.5451,1.8966,-1.2759;4.2617,1.5344,.3154;3.7577,-.6378,-2.3611;3.4328,-1.6827,-2.4735;3.0577,.0018,-2.9187;4.7537,-.5409,-2.8313;-3.7417,-.8683,-3.0443;-4.6101,-.2882,-2.6992;-3.134,-.2026,-3.6754;-4.0969,-1.7057,-3.6577;-2.8802,3.7876,.185;-2.3557,4.0041,-.7578;-3.9095,3.4981,-.0731;-2.911,4.7038,.7878;-.3017,.9159,3.5674;-.8295,.0683,4.0315;.6845,.551,3.2398;-.1564,1.6952,4.3257;-1.1514,-3.6758,.3828;-.065,-3.5003,.4297;-1.5266,-3.7004,1.4176;-1.3317,-4.6548,-.0782; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 12 1 14 14 12 12 12 1 14 14 11 11 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "51_tBuI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 18 19 19 19 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 40 40 40 44 44 44 3 5 44 3 6 32 4 6 13 14 9 11 40 9 12 36 10 12 13 14 15 18 16 17 19 20 24 28 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 1.3923 1.3554 1.4875 1.3964 1.3424 1.4898 1.0864 1.3528 1.4779 1.5581 1.3923 1.3554 1.4875 1.3964 1.3424 1.4898 1.0864 1.3528 1.4779 1.5581 1.1974 2.9438 1.2263 1.2188 2.2967 1.5205 1.5206 1.5206 1.1058 1.1001 1.1001 1.1057 1.1 1.1001 1.1001 1.1 1.1057 1.0999 1.1004 1.0972 1.1004 1.0999 1.0972 1.1011 1.1014 1.097 1.1014 1.1011 1.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A86 A87 A88 A89 A90 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 5 11 11 15 6 6 6 12 12 16 18 18 18 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 19 19 19 29 29 30 2 2 2 33 33 34 8 8 8 37 37 38 7 7 7 41 41 42 1 1 1 45 45 46 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 5 44 44 6 32 32 2 4 4 6 13 13 5 14 14 11 40 40 12 36 36 8 10 10 12 13 13 11 14 14 11 15 18 15 18 18 12 16 17 16 17 17 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 107.5364 130.5614 121.8975 108.1817 129.7299 122.0734 106.2788 126.8151 126.9054 109.1187 128.4121 122.4669 108.8837 128.0535 122.0088 107.5365 130.5619 121.897 108.1818 129.7298 122.0734 106.2787 126.815 126.9057 109.1188 128.4125 122.4663 108.8834 128.0529 122.009 114.1984 118.8474 102.2395 118.848 102.2169 94.396 106.7449 109.3713 109.2795 109.371 109.2791 112.6221 107.134 106.8766 106.8576 111.8769 111.8797 111.8382 109.39 111.7396 111.7298 107.7997 107.7929 108.2331 109.3796 111.7046 111.7283 107.8469 107.8011 108.2278 111.7269 111.7032 109.3773 108.2137 107.8074 107.8607 111.0924 110.9165 110.0148 107.2683 108.8061 108.6553 110.917 111.0923 110.0149 107.2676 108.6553 108.8064 111.4008 110.5536 109.9651 107.434 108.6055 108.7988 110.5534 111.4018 109.9652 107.4336 108.7983 108.6055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A91 A92 13 13 18 18 19 19 16 16 -1 -2 178.2085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9748 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 5 5 44 44 3 3 44 44 3 3 3 5 5 5 6 6 32 32 3 3 32 32 3 3 3 6 6 6 1 1 13 13 1 1 1 6 6 6 2 2 2 5 5 5 11 11 40 40 9 9 40 40 9 9 9 11 11 11 12 12 36 36 9 9 36 36 9 9 9 12 12 12 7 7 13 13 7 7 7 12 12 12 8 8 8 11 11 11 5 5 5 11 11 11 15 15 15 18 18 18 24 24 24 28 28 28 18 18 18 20 20 20 28 28 28 18 18 18 20 20 20 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 3 3 3 5 5 5 5 44 44 44 44 44 44 3 3 3 3 6 6 6 6 32 32 32 32 32 32 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 40 40 40 40 40 40 9 9 9 9 12 12 12 12 36 36 36 36 36 36 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 2 4 2 4 6 13 6 13 45 46 47 45 46 47 1 4 1 4 5 14 5 14 33 34 35 33 34 35 2 14 2 14 11 15 18 11 15 18 12 16 17 12 16 17 8 10 8 10 12 13 12 13 41 42 43 41 42 43 7 10 7 10 11 14 11 14 37 38 39 37 38 39 8 14 8 14 5 15 18 5 15 18 6 16 17 6 16 17 20 24 28 20 24 28 20 24 28 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 0.1945 179.9296 -179.0053 0.7299 -0.0382 -179.4804 179.2457 -0.1965 121.1754 -119.4433 1.019 -57.9258 61.4554 -178.0822 -0.2819 179.9832 178.3041 -1.4307 0.2642 168.5534 -178.4525 -10.1633 122.7877 -118.0013 2.2419 -58.7977 60.4133 -179.3435 -0.1419 -169.2777 179.34 10.2043 -166.0985 -17.7295 84.3363 14.5262 162.8951 -95.039 161.8292 -79.9455 43.7613 -31.2607 86.9646 -149.3286 -0.1948 -179.9292 179.0086 -0.7258 0.039 179.4793 -179.2483 0.1921 119.4208 -121.1979 -1.0409 -61.4738 57.9074 178.0645 0.2817 -179.9842 -178.3045 1.4296 -0.2634 -168.5488 178.4534 10.168 117.9961 -122.7935 -2.2475 -60.4187 58.7917 179.3377 0.141 169.2731 -179.3392 -10.2071 166.1021 17.7333 -84.319 -14.5247 -162.8935 95.0543 -161.8321 79.9425 -43.7639 31.2622 -86.9633 149.3304 -114.3688 125.2582 5.8997 127.4862 7.1132 -112.2453 6.5629 -113.8101 126.8314 -179.9987 -60.7088 60.7261 -63.1808 56.1091 177.544 63.2049 -177.5053 -56.0704 -179.7734 -60.4535 60.9488 63.2535 -177.4265 -56.0243 -63.1547 56.1652 177.5675 -60.8889 60.4931 179.8279 56.0742 177.4562 -63.209 -177.5191 -56.1371 63.1977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00326 0.00008 0.00140 0.00152 0.00189 0.00214 0.00232 0.00290 0.00403 0.00409 0.00522 0.00558 0.00701 0.00934 0.01151 0.01159 0.01231 0.01231 0.01441 0.01547 0.01642 0.01729 0.01787 0.02575 0.02834 0.02934 0.03298 0.03304 0.04227 0.04294 0.04343 0.04367 0.04372 0.04475 0.04480 0.04606 0.04608 0.04903 0.04937 0.04995 0.05027 0.05511 0.05512 0.05541 0.05547 0.05605 0.05629 0.05641 0.05644 0.07371 0.07904 0.08057 0.09694 0.09699 0.10983 0.11100 0.11900 0.12034 0.12042 0.12398 0.12420 0.12426 0.12454 0.12506 0.12534 0.13813 0.14078 0.14245 0.14308 0.14506 0.14513 0.14651 0.14668 0.14778 0.14798 0.15185 0.15225 0.16415 0.16523 0.16534 0.18333 0.19182 0.19261 0.19321 0.20528 0.20660 0.22150 0.22486 0.22940 0.23735 0.24573 0.25182 0.25771 0.26930 0.27791 0.29825 0.29827 0.32520 0.32577 0.33131 0.33155 0.33519 0.33576 0.33660 0.34101 0.34157 0.34186 0.34381 0.34413 0.34483 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D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.63107 2.56129 2.81101 2.63874 2.53684 2.81536 2.05297 2.55638 2.79277 2.94433 2.63107 2.56128 2.81101 2.63874 2.53684 2.81536 2.05297 2.55639 2.79277 2.94433 2.26274 5.56303 2.31729 2.30327 4.34005 2.87341 2.87348 2.87348 2.08960 2.07884 2.07883 2.08951 2.07866 2.07889 2.07886 2.07863 2.08952 2.07858 2.07941 2.07332 2.07942 2.07858 2.07332 2.08070 2.08143 2.07311 2.08143 2.08070 2.07311 1.87686 2.27873 2.12751 1.88813 2.26421 2.13058 1.85492 2.21334 2.21492 1.90448 2.24121 2.13745 1.90038 2.23496 2.12946 1.87687 2.27873 2.12750 1.88813 2.26421 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-0.00000 0.00002 0.00000 0.00002 0.00007 0.00007 0.00007 0.00006 0.00007 0.00006 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00005 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00004 0.00004 0.00061 0.00060 0.00058 0.00060 0.00058 0.00057 0.00058 0.00057 0.00056 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 2.63107 2.56129 2.81101 2.63874 2.53684 2.81536 2.05297 2.55638 2.79276 2.94433 2.63107 2.56128 2.81101 2.63874 2.53685 2.81536 2.05297 2.55639 2.79277 2.94433 2.26274 5.56324 2.31729 2.30327 4.34002 2.87341 2.87349 2.87348 2.08960 2.07884 2.07883 2.08951 2.07866 2.07889 2.07886 2.07863 2.08952 2.07858 2.07941 2.07332 2.07941 2.07858 2.07332 2.08070 2.08143 2.07311 2.08143 2.08070 2.07311 1.87686 2.27873 2.12751 1.88813 2.26421 2.13058 1.85492 2.21334 2.21492 1.90448 2.24122 2.13745 1.90038 2.23496 2.12945 1.87687 2.27873 2.12750 1.88813 2.26421 2.13058 1.85491 2.21334 2.21492 1.90448 2.24122 2.13744 1.90037 2.23495 2.12945 1.99314 2.07429 1.78436 2.07430 1.78411 1.64744 1.86305 1.90889 1.90729 1.90888 1.90728 1.96563 1.86984 1.86536 1.86501 1.95260 1.95266 1.95196 1.90921 1.95022 1.95005 1.88146 1.88134 1.88903 1.90903 1.94961 1.95003 1.88228 1.88149 1.88893 1.95000 1.94959 1.90899 1.88868 1.88160 1.88252 1.93893 1.93586 1.92012 1.87219 1.89903 1.89639 1.93587 1.93892 1.92012 1.87217 1.89639 1.89903 1.94431 1.92953 1.91925 1.87507 1.89552 1.89890 1.92952 1.94433 1.91925 1.87507 1.89889 1.89552 3.11030 3.14121 0.00339 3.14037 -3.12423 0.01274 -0.00066 -3.13253 3.12843 -0.00344 2.11488 -2.08471 0.01776 -1.01103 1.07257 -3.10815 -0.00492 3.14130 3.11199 -0.02497 0.00461 2.94178 -3.11458 -0.17741 2.14305 -2.05951 0.03913 -1.02621 1.05441 -3.13013 -0.00248 -2.95443 3.13008 0.17814 -2.89897 -0.30939 1.47187 0.25352 2.84310 -1.65883 2.82444 -1.39533 0.76377 -0.54565 1.51776 -2.60632 -0.00340 -3.14036 3.12429 -0.01267 0.00068 3.13250 -3.12847 0.00335 2.08432 -2.11527 -0.01813 -1.07289 1.01071 3.10784 0.00492 -3.14131 -3.11201 0.02495 -0.00460 -2.94171 3.11460 0.17749 2.05949 -2.14308 -0.03916 -1.05444 1.02617 3.13010 0.00247 2.95436 -3.13006 -0.17816 2.89903 0.30945 -1.47166 -0.25350 -2.84308 1.65900 -2.82449 1.39528 -0.76381 0.54566 -1.51775 2.60634 -1.99550 2.18676 0.10355 2.22565 0.12473 -1.95848 0.11513 -1.98579 2.21418 3.14158 -1.05961 1.05984 -1.10274 0.97926 3.09870 1.10311 -3.09808 -0.97864 -3.13766 -1.05514 1.06373 1.10396 -3.09670 -0.97783 -1.10227 0.98025 3.09912 -1.06275 1.05576 3.13854 0.97863 3.09715 -1.10326 -3.09836 -0.97984 1.10294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.002183 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.467152e-10 Optimization completed on the basis of negligible forces. -- 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 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 18 19 19 19 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 40 40 40 44 44 44 3 5 44 3 6 32 4 6 13 14 9 11 40 9 12 36 10 12 13 14 15 18 16 17 19 20 24 28 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 1.3923 1.3554 1.4875 1.3964 1.3424 1.4898 1.0864 1.3528 1.4779 1.5581 1.3923 1.3554 1.4875 1.3964 1.3424 1.4898 1.0864 1.3528 1.4779 1.5581 1.1974 2.9438 1.2263 1.2188 2.2967 1.5205 1.5206 1.5206 1.1058 1.1001 1.1001 1.1057 1.1 1.1001 1.1001 1.1 1.1057 1.0999 1.1004 1.0972 1.1004 1.0999 1.0972 1.1011 1.1014 1.097 1.1014 1.1011 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 5 11 11 15 6 6 6 12 12 16 18 18 18 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 19 19 19 29 29 30 2 2 2 33 33 34 8 8 8 37 37 38 7 7 7 41 41 42 1 1 1 45 45 46 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 5 44 44 6 32 32 2 4 4 6 13 13 5 14 14 11 40 40 12 36 36 8 10 10 12 13 13 11 14 14 11 15 18 15 18 18 12 16 17 16 17 17 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 107.5364 130.5614 121.8975 108.1817 129.7299 122.0734 106.2788 126.8151 126.9054 109.1187 128.4121 122.4669 108.8837 128.0535 122.0088 107.5365 130.5619 121.897 108.1818 129.7298 122.0734 106.2787 126.815 126.9057 109.1188 128.4125 122.4663 108.8834 128.0529 122.009 114.1984 118.8474 102.2395 118.848 102.2169 94.396 106.7449 109.3713 109.2795 109.371 109.2791 112.6221 107.134 106.8766 106.8576 111.8769 111.8797 111.8382 109.39 111.7396 111.7298 107.7997 107.7929 108.2331 109.3796 111.7046 111.7283 107.8469 107.8011 108.2278 111.7269 111.7032 109.3773 108.2137 107.8074 107.8607 111.0924 110.9165 110.0148 107.2683 108.8061 108.6553 110.917 111.0923 110.0149 107.2676 108.6553 108.8064 111.4008 110.5536 109.9651 107.434 108.6055 108.7988 110.5534 111.4018 109.9652 107.4336 108.7983 108.6055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 13 18 19 16 -1 178.2085 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 5 5 44 44 3 3 44 44 3 3 3 5 5 5 6 6 32 32 3 3 32 32 3 3 3 6 6 6 1 1 13 13 1 1 1 6 6 6 2 2 2 5 5 5 11 11 40 40 9 9 40 40 9 9 9 11 11 11 12 12 36 36 9 9 36 36 9 9 9 12 12 12 7 7 13 13 7 7 7 12 12 12 8 8 8 11 11 11 5 5 5 11 11 11 15 15 15 18 18 18 24 24 24 28 28 28 18 18 18 20 20 20 28 28 28 18 18 18 20 20 20 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 3 3 3 5 5 5 5 44 44 44 44 44 44 3 3 3 3 6 6 6 6 32 32 32 32 32 32 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 40 40 40 40 40 40 9 9 9 9 12 12 12 12 36 36 36 36 36 36 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 2 4 2 4 6 13 6 13 45 46 47 45 46 47 1 4 1 4 5 14 5 14 33 34 35 33 34 35 2 14 2 14 11 15 18 11 15 18 12 16 17 12 16 17 8 10 8 10 12 13 12 13 41 42 43 41 42 43 7 10 7 10 11 14 11 14 37 38 39 37 38 39 8 14 8 14 5 15 18 5 15 18 6 16 17 6 16 17 20 24 28 20 24 28 20 24 28 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 0.1945 179.9296 -179.0053 0.7299 -0.0382 -179.4804 179.2457 -0.1965 121.1754 -119.4433 1.019 -57.9258 61.4554 -178.0822 -0.2819 179.9832 178.3041 -1.4307 0.2642 168.5534 -178.4525 -10.1633 122.7877 -118.0013 2.2419 -58.7977 60.4133 -179.3435 -0.1419 -169.2777 179.34 10.2043 -166.0985 -17.7295 84.3363 14.5262 162.8951 -95.039 161.8292 -79.9455 43.7613 -31.2607 86.9646 -149.3286 -0.1948 -179.9292 179.0086 -0.7258 0.039 179.4793 -179.2483 0.1921 119.4208 -121.1979 -1.0409 -61.4738 57.9074 178.0645 0.2817 -179.9842 -178.3045 1.4296 -0.2634 -168.5488 178.4534 10.168 117.9961 -122.7935 -2.2475 -60.4187 58.7917 179.3377 0.141 169.2731 -179.3392 -10.2071 166.1021 17.7333 -84.319 -14.5247 -162.8935 95.0543 -161.8321 79.9425 -43.7639 31.2622 -86.9633 149.3304 -114.3688 125.2582 5.8997 127.4862 7.1132 -112.2453 6.5629 -113.8101 126.8314 180.0013 -60.7088 60.7261 -63.1808 56.1091 177.544 63.2049 -177.5053 -56.0704 -179.7734 -60.4535 60.9488 63.2535 -177.4265 -56.0243 -63.1547 56.1652 177.5675 -60.8889 60.4931 179.8279 56.0742 177.4562 -63.209 -177.5191 -56.1371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 458 A 436 A 436 749 458 87 86 1981.3421353053 47 47 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0396536506 0.000000 2.231203 0.000000 1.392301 1.396362 0.000000 2.220699 2.225295 1.086383 0.000000 1.355375 2.192637 2.216471 3.268870 0.000000 2.206377 1.342440 2.218511 3.268998 1.352778 0.000000 5.015737 5.494947 5.953519 7.017673 3.779483 4.172715 0.000000 5.494932 5.027395 5.960998 7.026455 4.157401 3.791398 2.231202 0.000000 5.953514 5.961009 6.680146 7.759007 4.635806 4.650549 1.392301 1.396362 0.000000 7.017670 7.026469 7.759010 8.835435 5.710709 5.725569 2.220696 2.225297 1.086382 0.000000 3.779478 4.157411 4.635807 5.710708 2.481676 2.834827 1.355371 2.192636 2.216469 3.268867 0.000000 4.172699 3.791393 4.650535 5.725554 2.834812 2.500805 2.206379 1.342440 2.218514 3.269001 1.352781 0.000000 2.551510 3.604842 3.664821 4.681617 1.477870 2.482041 2.551513 3.604840 3.664823 4.681618 1.477871 2.482038 0.000000 3.686208 2.609267 3.735686 4.747104 2.547941 1.558074 3.686203 2.609261 3.735679 4.747095 2.547946 1.558074 2.981654 0.000000 2.915926 4.488665 4.233826 5.129851 2.307686 3.525492 2.915951 4.488673 4.233846 5.129874 2.307694 3.525493 1.197389 4.164636 0.000000 4.164912 3.134575 4.196351 5.150208 3.115430 2.280075 4.164868 3.134543 4.196300 5.150145 3.115421 2.280071 3.456587 1.226256 4.641100 0.000000 4.464072 2.908126 4.221998 5.123041 3.475479 2.273148 4.464079 2.908123 4.222003 5.123049 3.475486 2.273143 4.041971 1.218839 5.180755 2.034473 0.000000 4.179594 5.135596 5.121152 5.958555 3.562985 4.260811 4.178742 5.134935 5.120239 5.957502 3.562515 4.260432 2.943827 4.408133 3.261935 3.954590 5.620421 0.000000 6.165485 6.963564 6.931809 7.612594 5.728807 6.264554 6.163749 6.962071 6.929771 7.610120 5.727911 6.263749 5.239854 6.265634 5.479322 5.483409 7.413269 2.296658 0.000000 6.752437 7.921116 7.663423 8.265621 6.488685 7.250653 6.872296 8.023815 7.804056 8.437844 6.550676 7.306628 5.893045 7.437504 5.828678 6.788606 8.627370 3.105529 1.520541 0.000000 7.769365 8.857707 8.613745 9.169302 7.531405 8.232321 7.876460 8.952055 8.742342 9.328868 7.586270 8.282951 6.975133 8.366410 6.933990 7.628834 9.533994 4.130214 2.156662 1.105771 0.000000 6.973023 8.266432 8.018733 8.691330 6.611126 7.465711 6.479848 7.853947 7.447422 7.990750 6.358035 7.240816 5.791732 7.598934 5.584496 7.056851 8.803671 3.232729 2.182044 1.100075 1.782300 0.000000 6.292619 7.641557 7.203362 7.702039 6.243135 7.101475 7.122370 8.339723 8.167832 8.884219 6.669666 7.482070 5.788957 7.517030 5.624750 6.958159 8.711222 3.232768 2.181920 1.100072 1.782221 1.782583 0.000000 7.179688 7.731810 7.924279 8.701766 6.507189 6.886704 6.175883 6.807647 6.703682 7.218368 5.975842 6.383027 5.855236 6.544421 6.192571 5.674156 7.622989 3.100724 1.520581 2.519377 2.788242 2.765902 3.484082 0.000000 8.154848 8.682724 8.853493 9.576210 7.547541 7.902672 7.256768 7.843312 7.742797 8.205033 7.079382 7.453327 6.942088 7.556431 7.252364 6.622236 8.604632 4.126375 2.156527 2.788673 2.600970 3.135111 3.802469 1.105720 0.000000 7.058708 7.298838 7.672694 8.487887 6.274562 6.446131 5.920920 6.202527 6.261138 6.784517 5.662470 5.847222 5.720606 5.915058 6.256625 4.948652 6.911142 3.223169 2.181574 3.483757 3.802461 3.776322 4.337437 1.099982 1.782719 0.000000 7.394255 8.083617 8.272880 9.113859 6.630575 7.108654 5.725624 6.588049 6.267687 6.670707 5.756131 6.294304 5.753721 6.715084 5.969491 5.976877 7.808087 3.228794 2.181960 2.765110 3.133195 2.555327 3.776418 1.100102 1.782298 1.782473 0.000000 6.227891 6.762297 6.726759 7.266175 5.971000 6.318498 7.105217 7.579846 7.799276 8.567552 6.437458 6.764344 5.850777 6.409007 6.243202 5.498992 7.471071 3.100366 1.520581 2.519418 2.788492 3.484179 2.765510 2.518835 2.787176 2.765040 3.483719 0.000000 5.717544 6.413621 6.181962 6.601220 5.695056 6.131979 7.350446 7.907184 8.163127 9.009175 6.556824 6.945581 5.745222 6.485426 6.059058 5.687104 7.550129 3.227664 2.181930 2.765511 3.134137 3.776579 2.555303 3.483677 3.801375 3.775996 4.337698 1.100086 0.000000 6.073458 6.246998 6.409371 6.985635 5.708631 5.826371 6.897817 7.052910 7.437852 8.224068 6.154631 6.267271 5.716341 5.763025 6.307815 4.744122 6.741081 3.223092 2.181541 3.483768 3.802510 4.337522 3.776103 2.764797 3.132951 2.554689 3.776048 1.099962 1.782285 0.000000 7.303005 7.803401 7.764153 8.249332 7.075491 7.396810 8.086862 8.543151 8.737789 9.449963 7.485435 7.792838 6.938218 7.435992 7.296914 6.468328 8.466357 4.126090 2.156502 2.788325 2.600816 3.802409 3.134015 2.787497 2.599068 3.133836 3.801433 1.105727 1.782361 1.782865 0.000000 3.696185 1.489826 2.613193 3.013847 3.615876 2.479062 6.512173 5.570722 6.716738 7.727978 5.224727 4.525321 4.940616 3.101987 5.907971 3.490957 2.865931 6.279074 7.913105 9.004905 9.871162 9.428891 8.782808 8.566881 9.459425 7.991792 9.006400 7.533936 7.243062 6.856004 8.504401 0.000000 4.291266 2.146837 3.334411 3.783032 4.031091 2.808889 6.464737 5.295368 6.500286 7.449321 5.274137 4.421054 5.231089 3.129362 6.212119 3.758574 2.505887 6.898634 8.648086 9.766254 10.662992 10.109299 9.600335 9.188984 10.118802 8.561912 9.545644 8.381916 8.166033 7.676472 9.368210 1.099939 0.000000 4.263549 2.144982 3.308753 3.750272 4.018354 2.816486 6.644555 5.534766 6.748236 7.734066 5.384957 4.569706 5.217400 3.023565 6.278058 3.039059 2.810603 6.103542 7.514194 8.719939 9.514731 9.208901 8.588576 8.063244 8.895981 7.400988 8.581448 7.029392 6.838015 6.241164 7.940021 1.100379 1.771800 0.000000 4.067579 2.131252 2.758494 2.737955 4.316436 3.368825 7.491261 6.648903 7.766279 8.786768 6.181575 5.574951 5.735046 4.176718 6.601041 4.510323 3.948148 6.995291 8.538935 9.563682 10.401579 10.052872 9.242933 9.306183 10.156832 8.777788 9.805668 8.032195 7.622271 7.392595 8.965147 1.097156 1.786529 1.785201 0.000000 6.512154 5.570714 6.716719 7.727956 5.224712 4.525318 3.696184 1.489826 2.613193 3.013850 3.615876 2.479062 4.940613 3.101980 5.907976 3.490937 2.865917 6.278476 7.911634 9.107994 9.967744 9.017982 9.479338 7.620619 8.582943 6.855301 7.490068 8.374227 8.766184 7.695742 9.279589 5.731262 5.284164 5.557722 6.813428 0.000000 6.644597 5.534811 6.748281 7.734112 5.384990 4.569748 4.263548 2.144990 3.308734 3.750229 4.018385 2.816528 5.217437 3.023606 6.278098 3.039084 2.810634 6.103019 7.512821 8.816170 9.605299 8.829259 9.233461 7.153795 8.053015 6.287259 7.144321 7.841575 8.293967 7.070569 8.689069 5.557766 5.222485 5.178212 6.636470 1.100379 0.000000 6.464658 5.295301 6.500204 7.449229 5.274073 4.421001 4.291271 2.146835 3.334438 3.783087 4.031066 2.808848 5.231047 3.129303 6.212088 3.758509 2.505819 6.898151 8.646952 9.843651 10.735773 9.799643 10.124723 8.484109 9.461991 7.719047 8.412881 9.007031 9.301242 8.298487 9.948551 5.284111 4.660796 5.222390 6.321757 1.099939 1.771793 0.000000 7.491236 6.648889 7.766253 8.786734 6.181559 5.574946 4.067582 2.131254 2.758498 2.737962 4.316438 3.368826 5.735047 4.176715 6.601047 4.510321 3.948128 6.994578 8.537095 9.697174 10.527650 9.519767 10.146107 8.094374 9.021759 7.336304 7.855974 9.105991 9.574325 8.454181 9.967594 6.813421 6.321793 6.636427 7.889886 1.097156 1.785202 1.786531 0.000000 5.528338 6.487413 6.678479 7.685764 4.495252 5.222179 1.487523 3.697397 2.616246 3.021849 2.486040 3.624377 3.061399 5.009806 2.826683 5.421572 5.870683 4.344808 6.203584 6.594768 7.598409 6.003659 6.818671 6.267432 7.307206 6.262435 5.637646 7.351161 7.562542 7.361493 8.283914 7.663581 7.699454 7.856918 8.571931 5.131889 5.697664 5.739116 5.374277 0.000000 5.281070 6.456053 6.483534 7.428272 4.421542 5.289394 2.149497 4.284503 3.323423 3.766858 2.834919 4.046678 3.075549 5.348108 2.526091 5.924067 6.165244 4.820953 6.802863 7.068554 8.111720 6.481992 7.136585 7.058206 8.102778 7.116788 6.471414 7.899713 7.971692 7.963690 8.867986 7.708664 7.727944 8.048602 8.540832 5.730123 6.384125 6.172339 6.028431 1.101061 0.000000 5.439571 6.577640 6.659684 7.639032 4.495835 5.346250 2.139240 4.265520 3.322456 3.780747 2.799441 4.013895 3.020838 5.223922 2.684042 5.429546 6.230741 3.565440 5.267695 5.548678 6.542281 4.917094 5.795086 5.379982 6.395631 5.512286 4.723888 6.498262 6.721953 6.622793 7.389780 7.816368 8.000575 7.935356 8.690853 5.702186 6.094883 6.384844 6.015457 1.101444 1.775447 0.000000 6.613363 7.477934 7.737955 8.754805 5.550206 6.187134 2.128528 4.077049 2.767669 2.753843 3.377351 4.328138 4.134409 5.807758 3.912829 6.191310 6.577982 5.201592 6.858731 7.212468 8.151290 6.521266 7.541576 6.723764 7.708484 6.717161 5.968906 8.091714 8.397740 8.104331 8.962815 8.587319 8.550903 8.745607 9.530394 5.379870 6.000836 6.056887 5.399652 1.097044 1.785108 1.787581 0.000000 1.487521 3.697394 2.616240 3.021842 2.486047 3.624376 5.528347 6.487406 6.678483 7.685771 4.495253 5.222169 3.061402 5.009810 2.826664 5.421606 5.870679 4.345725 6.205516 6.453725 7.473115 6.596991 5.826718 7.374826 8.306153 7.473948 7.513524 6.391998 5.757213 6.491655 7.418143 5.131884 5.739109 5.697656 5.374266 7.663569 7.856962 7.699387 8.571914 5.652180 5.237788 5.422142 6.736788 0.000000 2.139237 4.265461 3.322340 3.780561 2.799563 4.013942 5.439882 6.577866 6.659968 7.639329 4.496101 5.346450 3.021104 5.224024 2.684374 5.429633 6.230823 3.566529 5.269708 5.400388 6.413670 5.547522 4.745068 6.501836 7.393605 6.713329 6.639469 5.531381 4.895640 5.764443 6.527891 5.702091 6.384810 6.094771 6.015289 7.816559 7.935560 8.000694 8.691073 5.422490 5.127506 4.987160 6.494614 1.101445 0.000000 2.149504 4.284570 3.323538 3.767040 2.834823 4.046644 5.280823 6.455861 6.483312 7.428048 4.421311 5.289211 3.075302 5.348009 2.525755 5.923956 6.165191 4.821323 6.804009 6.960566 8.015305 6.938881 6.374273 7.887545 8.857277 8.018943 7.881807 7.182078 6.618737 7.316178 8.214554 5.730219 6.172441 6.384160 6.028587 7.708499 8.048483 7.727782 8.540639 5.237486 4.639008 5.126796 6.280629 1.101059 1.775442 0.000000 2.128528 4.077043 2.767657 2.753825 3.377361 4.328138 6.613345 7.477901 7.737927 8.754773 5.550193 6.187110 4.134420 5.807782 3.912790 6.191439 6.577959 5.202855 6.861420 7.034092 7.989788 7.271161 6.287450 8.130529 8.999725 8.254615 8.351556 6.873886 6.105017 7.001422 7.844547 5.379862 6.056814 6.000894 5.399633 8.587281 8.745670 8.550774 9.530343 6.736760 6.280852 6.494287 7.816562 1.097045 1.787577 1.785106 0.000000 C14H26B2IN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.7030699999999 AuxInfo=1/0/N:40,36,44,32,9,3,7,8,1,2,13,14,11,12,5,6;20,24,28,19,18/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;/rA:47nC3C3C3HNNC3C3C3HNNBB4HHHICCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s2;s32;s32;s32;s8;s36;s36;s36;s7;s40;s40;s40;s1;s44;s44;s44;/rC:-1.447,-2.5077,1.1874;-2.6629,-2.5125,-.6833;-2.1442,-3.3394,.3152;-2.2575,-4.417,.394;-1.5573,-1.2406,.7193;-2.2968,-1.2495,-.4135;-1.4439,2.508,1.1882;-2.6598,2.5149,-.6825;-2.1401,3.3408,.3162;-2.2519,4.4185,.3953;-1.5558,1.2411,.7197;-2.2952,1.2513,-.4131;-.9854,-.0002,1.2836;-2.4098,.0011,-1.3358;-.6152,-.0006,2.4223;-1.4816,.0007,-2.1372;-3.4999,.0019,-1.881;1.7362,-.001,.1616;3.8311,-.0007,-.7797;4.8314,-.1664,.3535;5.857,-.1713,-.0599;4.7652,.6577,1.0792;4.6821,-1.1133,.8933;3.9957,1.3336,-1.4901;4.9939,1.3763,-1.9639;3.2418,1.4699,-2.2794;3.9188,2.1794,-.791;3.8778,-1.1688,-1.7521;3.7148,-2.1299,-1.2422;3.1225,-1.0681,-2.5454;4.8725,-1.2059,-2.2336;-3.4617,-2.8638,-1.8909;-4.4223,-2.328,-1.8997;-2.9251,-2.5874,-2.8109;-3.6585,-3.943,-1.9101;-3.4582,2.8675,-1.89;-2.9219,2.5908,-2.8101;-4.4194,2.3328,-1.8989;-3.6537,3.9469,-1.9088;-.6707,2.8256,2.4187;-1.0932,2.3192,3.3005;.374,2.4922,2.3158;-.6805,3.9077,2.5984;-.6743,-2.8266,2.4178;.371,-2.4949,2.3149;-1.0958,-2.3198,3.2997;-.6857,-3.9088,2.5974; 0.2849929 0.1718844 0.1377318 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 454 454 454 454 454 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1114.88656592030 -1114.88656592 1 0.7764 9.212114307912e+02 -6.484581888889e+03 2.467181410522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572432880 LenY= 1572222658 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7764 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 14196 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.05D-14 1.00D-09 XBig12= 3.91D+02 1.40D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.05D-14 1.00D-09 XBig12= 3.70D+01 1.42D+00. 141 vectors produced by pass 2 Test12= 6.05D-14 1.00D-09 XBig12= 1.67D+00 2.80D-01. 141 vectors produced by pass 3 Test12= 6.05D-14 1.00D-09 XBig12= 2.66D-02 2.29D-02. 141 vectors produced by pass 4 Test12= 6.05D-14 1.00D-09 XBig12= 4.11D-04 2.38D-03. 141 vectors produced by pass 5 Test12= 6.05D-14 1.00D-09 XBig12= 4.38D-06 1.48D-04. 140 vectors produced by pass 6 Test12= 6.05D-14 1.00D-09 XBig12= 4.15D-08 1.59D-05. 72 vectors produced by pass 7 Test12= 6.05D-14 1.00D-09 XBig12= 3.42D-10 1.34D-06. 6 vectors produced by pass 8 Test12= 6.05D-14 1.00D-09 XBig12= 2.91D-12 1.23D-07. 3 vectors produced by pass 9 Test12= 6.05D-14 1.00D-09 XBig12= 2.41D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1067 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.65 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 20-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 135 C1[X(C14H26B2IN4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.7030699999999 AuxInfo=1/0/N:40,36,44,32,9,3,7,8,1,2,13,14,11,12,5,6;20,24,28,19,18/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;/rA:47nC3C3C3HNNC3C3C3HNNBB4HHHICCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s2;s32;s32;s32;s8;s36;s36;s36;s7;s40;s40;s40;s1;s44;s44;s44;/rC:-1.8188,-2.6097,-.4115;-2.9473,-1.3807,-1.8927;-2.5979,-2.6917,-1.5625;-2.8742,-3.5953,-2.0986;-1.7197,-1.2998,-.0778;-2.4071,-.5601,-.978;-1.0648,1.4649,2.4146;-2.1917,2.7034,.9399;-1.5937,2.7351,2.2013;-1.546,3.5824,2.8796;-1.3466,.7162,1.3205;-2.0312,1.4715,.4311;-.9911,-.6937,1.0562;-2.2953,.9932,-1.028;-.6701,-1.3906,1.9754;-1.3469,1.31,-1.7379;-3.3507,1.4602,-1.4198;1.7417,-.4572,-.0126;3.8483,-.2307,-.8988;4.7672,-1.1505,-.1105;5.7959,-1.0704,-.508;4.7967,-.8809,.9556;4.4568,-2.2028,-.1909;4.2385,1.2305,-.7416;5.2497,1.3874,-1.1607;3.5451,1.8966,-1.2759;4.2617,1.5344,.3154;3.7577,-.6378,-2.3611;3.4328,-1.6827,-2.4735;3.0577,.0018,-2.9187;4.7537,-.5409,-2.8313;-3.7417,-.8683,-3.0443;-4.6101,-.2882,-2.6992;-3.134,-.2026,-3.6754;-4.0969,-1.7057,-3.6577;-2.8802,3.7876,.185;-2.3557,4.0041,-.7578;-3.9095,3.4981,-.0731;-2.911,4.7038,.7878;-.3017,.9159,3.5674;-.8295,.0683,4.0315;.6845,.551,3.2398;-.1564,1.6952,4.3257;-1.1514,-3.6758,.3828;-.065,-3.5003,.4297;-1.5266,-3.7004,1.4176;-1.3317,-4.6548,-.0782; chk=51_tBuI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 12 1 14 14 12 12 12 1 14 14 11 11 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "51_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1169 A 1034 A 1034 1571 1169 87 86 1981.3421353053 47 47 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0396536506 0.000000 2.231203 0.000000 1.392301 1.396362 0.000000 2.220699 2.225295 1.086383 0.000000 1.355375 2.192637 2.216471 3.268870 0.000000 2.206377 1.342440 2.218511 3.268998 1.352778 0.000000 5.015737 5.494947 5.953519 7.017673 3.779483 4.172715 0.000000 5.494932 5.027395 5.960998 7.026455 4.157401 3.791398 2.231202 0.000000 5.953514 5.961009 6.680146 7.759007 4.635806 4.650549 1.392301 1.396362 0.000000 7.017670 7.026469 7.759010 8.835435 5.710709 5.725569 2.220696 2.225297 1.086382 0.000000 3.779478 4.157411 4.635807 5.710708 2.481676 2.834827 1.355371 2.192636 2.216469 3.268867 0.000000 4.172699 3.791393 4.650535 5.725554 2.834812 2.500805 2.206379 1.342440 2.218514 3.269001 1.352781 0.000000 2.551510 3.604842 3.664821 4.681617 1.477870 2.482041 2.551513 3.604840 3.664823 4.681618 1.477871 2.482038 0.000000 3.686208 2.609267 3.735686 4.747104 2.547941 1.558074 3.686203 2.609261 3.735679 4.747095 2.547946 1.558074 2.981654 0.000000 2.915926 4.488665 4.233826 5.129851 2.307686 3.525492 2.915951 4.488673 4.233846 5.129874 2.307694 3.525493 1.197389 4.164636 0.000000 4.164912 3.134575 4.196351 5.150208 3.115430 2.280075 4.164868 3.134543 4.196300 5.150145 3.115421 2.280071 3.456587 1.226256 4.641100 0.000000 4.464072 2.908126 4.221998 5.123041 3.475479 2.273148 4.464079 2.908123 4.222003 5.123049 3.475486 2.273143 4.041971 1.218839 5.180755 2.034473 0.000000 4.179594 5.135596 5.121152 5.958555 3.562985 4.260811 4.178742 5.134935 5.120239 5.957502 3.562515 4.260432 2.943827 4.408133 3.261935 3.954590 5.620421 0.000000 6.165485 6.963564 6.931809 7.612594 5.728807 6.264554 6.163749 6.962071 6.929771 7.610120 5.727911 6.263749 5.239854 6.265634 5.479322 5.483409 7.413269 2.296658 0.000000 6.752437 7.921116 7.663423 8.265621 6.488685 7.250653 6.872296 8.023815 7.804056 8.437844 6.550676 7.306628 5.893045 7.437504 5.828678 6.788606 8.627370 3.105529 1.520541 0.000000 7.769365 8.857707 8.613745 9.169302 7.531405 8.232321 7.876460 8.952055 8.742342 9.328868 7.586270 8.282951 6.975133 8.366410 6.933990 7.628834 9.533994 4.130214 2.156662 1.105771 0.000000 6.973023 8.266432 8.018733 8.691330 6.611126 7.465711 6.479848 7.853947 7.447422 7.990750 6.358035 7.240816 5.791732 7.598934 5.584496 7.056851 8.803671 3.232729 2.182044 1.100075 1.782300 0.000000 6.292619 7.641557 7.203362 7.702039 6.243135 7.101475 7.122370 8.339723 8.167832 8.884219 6.669666 7.482070 5.788957 7.517030 5.624750 6.958159 8.711222 3.232768 2.181920 1.100072 1.782221 1.782583 0.000000 7.179688 7.731810 7.924279 8.701766 6.507189 6.886704 6.175883 6.807647 6.703682 7.218368 5.975842 6.383027 5.855236 6.544421 6.192571 5.674156 7.622989 3.100724 1.520581 2.519377 2.788242 2.765902 3.484082 0.000000 8.154848 8.682724 8.853493 9.576210 7.547541 7.902672 7.256768 7.843312 7.742797 8.205033 7.079382 7.453327 6.942088 7.556431 7.252364 6.622236 8.604632 4.126375 2.156527 2.788673 2.600970 3.135111 3.802469 1.105720 0.000000 7.058708 7.298838 7.672694 8.487887 6.274562 6.446131 5.920920 6.202527 6.261138 6.784517 5.662470 5.847222 5.720606 5.915058 6.256625 4.948652 6.911142 3.223169 2.181574 3.483757 3.802461 3.776322 4.337437 1.099982 1.782719 0.000000 7.394255 8.083617 8.272880 9.113859 6.630575 7.108654 5.725624 6.588049 6.267687 6.670707 5.756131 6.294304 5.753721 6.715084 5.969491 5.976877 7.808087 3.228794 2.181960 2.765110 3.133195 2.555327 3.776418 1.100102 1.782298 1.782473 0.000000 6.227891 6.762297 6.726759 7.266175 5.971000 6.318498 7.105217 7.579846 7.799276 8.567552 6.437458 6.764344 5.850777 6.409007 6.243202 5.498992 7.471071 3.100366 1.520581 2.519418 2.788492 3.484179 2.765510 2.518835 2.787176 2.765040 3.483719 0.000000 5.717544 6.413621 6.181962 6.601220 5.695056 6.131979 7.350446 7.907184 8.163127 9.009175 6.556824 6.945581 5.745222 6.485426 6.059058 5.687104 7.550129 3.227664 2.181930 2.765511 3.134137 3.776579 2.555303 3.483677 3.801375 3.775996 4.337698 1.100086 0.000000 6.073458 6.246998 6.409371 6.985635 5.708631 5.826371 6.897817 7.052910 7.437852 8.224068 6.154631 6.267271 5.716341 5.763025 6.307815 4.744122 6.741081 3.223092 2.181541 3.483768 3.802510 4.337522 3.776103 2.764797 3.132951 2.554689 3.776048 1.099962 1.782285 0.000000 7.303005 7.803401 7.764153 8.249332 7.075491 7.396810 8.086862 8.543151 8.737789 9.449963 7.485435 7.792838 6.938218 7.435992 7.296914 6.468328 8.466357 4.126090 2.156502 2.788325 2.600816 3.802409 3.134015 2.787497 2.599068 3.133836 3.801433 1.105727 1.782361 1.782865 0.000000 3.696185 1.489826 2.613193 3.013847 3.615876 2.479062 6.512173 5.570722 6.716738 7.727978 5.224727 4.525321 4.940616 3.101987 5.907971 3.490957 2.865931 6.279074 7.913105 9.004905 9.871162 9.428891 8.782808 8.566881 9.459425 7.991792 9.006400 7.533936 7.243062 6.856004 8.504401 0.000000 4.291266 2.146837 3.334411 3.783032 4.031091 2.808889 6.464737 5.295368 6.500286 7.449321 5.274137 4.421054 5.231089 3.129362 6.212119 3.758574 2.505887 6.898634 8.648086 9.766254 10.662992 10.109299 9.600335 9.188984 10.118802 8.561912 9.545644 8.381916 8.166033 7.676472 9.368210 1.099939 0.000000 4.263549 2.144982 3.308753 3.750272 4.018354 2.816486 6.644555 5.534766 6.748236 7.734066 5.384957 4.569706 5.217400 3.023565 6.278058 3.039059 2.810603 6.103542 7.514194 8.719939 9.514731 9.208901 8.588576 8.063244 8.895981 7.400988 8.581448 7.029392 6.838015 6.241164 7.940021 1.100379 1.771800 0.000000 4.067579 2.131252 2.758494 2.737955 4.316436 3.368825 7.491261 6.648903 7.766279 8.786768 6.181575 5.574951 5.735046 4.176718 6.601041 4.510323 3.948148 6.995291 8.538935 9.563682 10.401579 10.052872 9.242933 9.306183 10.156832 8.777788 9.805668 8.032195 7.622271 7.392595 8.965147 1.097156 1.786529 1.785201 0.000000 6.512154 5.570714 6.716719 7.727956 5.224712 4.525318 3.696184 1.489826 2.613193 3.013850 3.615876 2.479062 4.940613 3.101980 5.907976 3.490937 2.865917 6.278476 7.911634 9.107994 9.967744 9.017982 9.479338 7.620619 8.582943 6.855301 7.490068 8.374227 8.766184 7.695742 9.279589 5.731262 5.284164 5.557722 6.813428 0.000000 6.644597 5.534811 6.748281 7.734112 5.384990 4.569748 4.263548 2.144990 3.308734 3.750229 4.018385 2.816528 5.217437 3.023606 6.278098 3.039084 2.810634 6.103019 7.512821 8.816170 9.605299 8.829259 9.233461 7.153795 8.053015 6.287259 7.144321 7.841575 8.293967 7.070569 8.689069 5.557766 5.222485 5.178212 6.636470 1.100379 0.000000 6.464658 5.295301 6.500204 7.449229 5.274073 4.421001 4.291271 2.146835 3.334438 3.783087 4.031066 2.808848 5.231047 3.129303 6.212088 3.758509 2.505819 6.898151 8.646952 9.843651 10.735773 9.799643 10.124723 8.484109 9.461991 7.719047 8.412881 9.007031 9.301242 8.298487 9.948551 5.284111 4.660796 5.222390 6.321757 1.099939 1.771793 0.000000 7.491236 6.648889 7.766253 8.786734 6.181559 5.574946 4.067582 2.131254 2.758498 2.737962 4.316438 3.368826 5.735047 4.176715 6.601047 4.510321 3.948128 6.994578 8.537095 9.697174 10.527650 9.519767 10.146107 8.094374 9.021759 7.336304 7.855974 9.105991 9.574325 8.454181 9.967594 6.813421 6.321793 6.636427 7.889886 1.097156 1.785202 1.786531 0.000000 5.528338 6.487413 6.678479 7.685764 4.495252 5.222179 1.487523 3.697397 2.616246 3.021849 2.486040 3.624377 3.061399 5.009806 2.826683 5.421572 5.870683 4.344808 6.203584 6.594768 7.598409 6.003659 6.818671 6.267432 7.307206 6.262435 5.637646 7.351161 7.562542 7.361493 8.283914 7.663581 7.699454 7.856918 8.571931 5.131889 5.697664 5.739116 5.374277 0.000000 5.281070 6.456053 6.483534 7.428272 4.421542 5.289394 2.149497 4.284503 3.323423 3.766858 2.834919 4.046678 3.075549 5.348108 2.526091 5.924067 6.165244 4.820953 6.802863 7.068554 8.111720 6.481992 7.136585 7.058206 8.102778 7.116788 6.471414 7.899713 7.971692 7.963690 8.867986 7.708664 7.727944 8.048602 8.540832 5.730123 6.384125 6.172339 6.028431 1.101061 0.000000 5.439571 6.577640 6.659684 7.639032 4.495835 5.346250 2.139240 4.265520 3.322456 3.780747 2.799441 4.013895 3.020838 5.223922 2.684042 5.429546 6.230741 3.565440 5.267695 5.548678 6.542281 4.917094 5.795086 5.379982 6.395631 5.512286 4.723888 6.498262 6.721953 6.622793 7.389780 7.816368 8.000575 7.935356 8.690853 5.702186 6.094883 6.384844 6.015457 1.101444 1.775447 0.000000 6.613363 7.477934 7.737955 8.754805 5.550206 6.187134 2.128528 4.077049 2.767669 2.753843 3.377351 4.328138 4.134409 5.807758 3.912829 6.191310 6.577982 5.201592 6.858731 7.212468 8.151290 6.521266 7.541576 6.723764 7.708484 6.717161 5.968906 8.091714 8.397740 8.104331 8.962815 8.587319 8.550903 8.745607 9.530394 5.379870 6.000836 6.056887 5.399652 1.097044 1.785108 1.787581 0.000000 1.487521 3.697394 2.616240 3.021842 2.486047 3.624376 5.528347 6.487406 6.678483 7.685771 4.495253 5.222169 3.061402 5.009810 2.826664 5.421606 5.870679 4.345725 6.205516 6.453725 7.473115 6.596991 5.826718 7.374826 8.306153 7.473948 7.513524 6.391998 5.757213 6.491655 7.418143 5.131884 5.739109 5.697656 5.374266 7.663569 7.856962 7.699387 8.571914 5.652180 5.237788 5.422142 6.736788 0.000000 2.139237 4.265461 3.322340 3.780561 2.799563 4.013942 5.439882 6.577866 6.659968 7.639329 4.496101 5.346450 3.021104 5.224024 2.684374 5.429633 6.230823 3.566529 5.269708 5.400388 6.413670 5.547522 4.745068 6.501836 7.393605 6.713329 6.639469 5.531381 4.895640 5.764443 6.527891 5.702091 6.384810 6.094771 6.015289 7.816559 7.935560 8.000694 8.691073 5.422490 5.127506 4.987160 6.494614 1.101445 0.000000 2.149504 4.284570 3.323538 3.767040 2.834823 4.046644 5.280823 6.455861 6.483312 7.428048 4.421311 5.289211 3.075302 5.348009 2.525755 5.923956 6.165191 4.821323 6.804009 6.960566 8.015305 6.938881 6.374273 7.887545 8.857277 8.018943 7.881807 7.182078 6.618737 7.316178 8.214554 5.730219 6.172441 6.384160 6.028587 7.708499 8.048483 7.727782 8.540639 5.237486 4.639008 5.126796 6.280629 1.101059 1.775442 0.000000 2.128528 4.077043 2.767657 2.753825 3.377361 4.328138 6.613345 7.477901 7.737927 8.754773 5.550193 6.187110 4.134420 5.807782 3.912790 6.191439 6.577959 5.202855 6.861420 7.034092 7.989788 7.271161 6.287450 8.130529 8.999725 8.254615 8.351556 6.873886 6.105017 7.001422 7.844547 5.379862 6.056814 6.000894 5.399633 8.587281 8.745670 8.550774 9.530343 6.736760 6.280852 6.494287 7.816562 1.097045 1.787577 1.785106 0.000000 C14H26B2IN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.7030699999999 AuxInfo=1/0/N:40,36,44,32,9,3,7,8,1,2,13,14,11,12,5,6;20,24,28,19,18/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;/rA:47nC3C3C3HNNC3C3C3HNNBB4HHHICCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s2;s32;s32;s32;s8;s36;s36;s36;s7;s40;s40;s40;s1;s44;s44;s44;/rC:-1.447,-2.5077,1.1874;-2.6629,-2.5125,-.6833;-2.1442,-3.3394,.3152;-2.2575,-4.417,.394;-1.5573,-1.2406,.7193;-2.2968,-1.2495,-.4135;-1.4439,2.508,1.1882;-2.6598,2.5149,-.6825;-2.1401,3.3408,.3162;-2.2519,4.4185,.3953;-1.5558,1.2411,.7197;-2.2952,1.2513,-.4131;-.9854,-.0002,1.2836;-2.4098,.0011,-1.3358;-.6152,-.0006,2.4223;-1.4816,.0007,-2.1372;-3.4999,.0019,-1.881;1.7362,-.001,.1616;3.8311,-.0007,-.7797;4.8314,-.1664,.3535;5.857,-.1713,-.0599;4.7652,.6577,1.0792;4.6821,-1.1133,.8933;3.9957,1.3336,-1.4901;4.9939,1.3763,-1.9639;3.2418,1.4699,-2.2794;3.9188,2.1794,-.791;3.8778,-1.1688,-1.7521;3.7148,-2.1299,-1.2422;3.1225,-1.0681,-2.5454;4.8725,-1.2059,-2.2336;-3.4617,-2.8638,-1.8909;-4.4223,-2.328,-1.8997;-2.9251,-2.5874,-2.8109;-3.6585,-3.943,-1.9101;-3.4582,2.8675,-1.89;-2.9219,2.5908,-2.8101;-4.4194,2.3328,-1.8989;-3.6537,3.9469,-1.9088;-.6707,2.8256,2.4187;-1.0932,2.3192,3.3005;.374,2.4922,2.3158;-.6805,3.9077,2.5984;-.6743,-2.8266,2.4178;.371,-2.4949,2.3149;-1.0958,-2.3198,3.2997;-.6857,-3.9088,2.5974; 0.2849929 0.1718844 0.1377318 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1152 1152 1152 1152 1152 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1115.34807021200 -1115.45046645123 -0.102396239231 -1115.76733826981 -0.316871818578 -1115.76813085628 -0.000792586473 -1115.76823228373 -0.000101427442 -1115.76825378859 -0.000021504862 -1115.76825515629 -0.000001367704 -1115.76825567156 -0.000000515272 -1115.76825587234 -0.000000200771 -1115.76825602287 -0.000000150536 -1115.76825608436 -0.000000061490 -1115.76825610096 -0.000000016596 -1115.76825610541 -0.000000004453 -1115.76825610603 -0.000000000623 -1115.76825610616 -0.000000000127 -1115.76825611 15 0.7770 9.267213004837e+02 -6.491916425992e+03 2.468124387748e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570105706 LenY= 1568737976 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7770 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 C C C H N N C C C H N N B B H H H I C C H H H C H H H C H H H C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00842 0.00414 -0.00637 0.00013 -0.02196 0.00155 0.00842 0.00413 -0.00637 0.00013 -0.02196 0.00155 0.04446 -0.00092 -0.00570 0.00166 0.00055 0.00095 0.09010 -0.00555 0.00426 0.00066 0.00065 -0.00579 0.00411 0.00063 0.00063 -0.00579 0.00063 0.00063 0.00410 -0.00306 0.00228 0.00221 0.00005 -0.00306 0.00221 0.00228 0.00005 -0.00407 0.00195 0.00181 0.00008 -0.00407 0.00181 0.00195 0.00008 9.47092 4.64890 -7.15936 0.57632 -7.09408 0.49978 9.46933 4.64803 -7.15871 0.57615 -7.09573 0.50031 63.77715 -1.31926 -25.47586 7.39858 2.45353 0.85479 101.29461 -6.24175 19.01980 2.92853 2.91684 -6.50962 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-12-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1115.7682561 S2=0.777019 S2-1=0. 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