Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 79 80 407 (5D, 7F) def2SVP 114 114 C1[X(C18H17BN3O)] C1[X(C18H17BN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 285.02309999999983 0 2 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,34,29,28,11;30,37,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,3.3/rA:40nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHN2N2C3HC3HBHOCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s13s18;s12s16;;s30;s30;s32;s11s12s13;s30;s32;s36;s37;s37;s37;/rC:-2.8351,-2.9032,-.5627;-3.9109,-2.0944,-1.029;-3.6157,-.7008,-1.2086;-2.3916,-.1956,-.9891;-1.5971,-2.4046,-.3199;-2.9942,-3.9649,-.3857;-4.8993,-2.497,-1.2299;-4.3958,-.0143,-1.5451;-2.1349,.8511,-1.1201;-.7593,-3.0023,.0256;-1.2888,-1.0219,-.5641;.4945,.9778,-.6232;1.2868,-1.264,.1183;1.9034,.934,-.5645;2.3754,-.4038,-.1275;.5214,3.1595,-1.2932;2.6373,2.0555,-.9357;2.6876,-2.9721,.6888;3.6697,-.8802,.0132;1.9145,3.1931,-1.3167;-.046,4.0498,-1.5713;3.7306,2.0554,-.9427;3.8246,-2.2044,.4292;2.7929,-4.0138,1.0268;4.5421,-.2631,-.2039;2.4378,4.0962,-1.6262;4.8167,-2.6493,.5483;1.4399,-2.5211,.5404;-.185,2.0803,-.9542;-.574,.0699,2.5253;-.829,-1.0812,2.1395;-1.4142,.9365,2.0155;-2.4451,.638,1.7216;-.0164,-.5345,-.505;.5518,.2965,2.4423;-1.2024,2.2493,2.0415;-2.1799,3.1092,1.4985;-3.1744,2.8948,1.9222;-1.892,4.1284,1.7777;-2.2219,3.0283,.4; /usr/local/CompChem/Gaussian/g16/g16 Output=23_OMe_a.log chk=23_OMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=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 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 14 14 12 1 12 1 11 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 2 2 0 1 0 1 3 1 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 9 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 30 30 30 32 32 36 37 37 37 2 5 6 3 7 4 8 9 11 10 11 40 31 34 14 29 34 15 28 34 15 17 19 20 21 29 20 22 23 24 28 23 25 26 27 40 31 32 35 33 36 37 38 39 40 1.4243 1.3565 1.0881 1.4358 1.086 1.3423 1.0922 1.0856 1.4421 1.0856 1.4376 2.6568 2.7431 1.3638 1.4108 1.3367 1.6007 1.4091 1.335 1.6183 1.4844 1.3908 1.3863 1.3937 1.0917 1.3336 1.4006 1.0933 1.3963 1.1003 1.335 1.3966 1.0904 1.0887 1.0938 2.6232 1.2405 1.3103 1.1514 1.1128 1.33 1.4106 1.1021 1.0953 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 4 4 5 5 31 14 14 29 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 13 12 12 16 31 31 32 11 30 30 33 11 11 12 32 36 36 36 38 38 39 9 9 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 29 29 29 30 30 30 31 32 32 32 34 34 34 36 37 37 37 37 37 37 40 40 40 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 40 5 31 34 31 34 34 29 34 34 28 34 34 15 17 17 14 19 19 21 29 29 20 22 22 24 28 28 23 25 25 17 26 26 19 27 27 18 16 40 40 32 35 35 30 33 36 36 12 13 13 37 38 39 40 39 40 40 29 37 37 122.63 119.7946 117.5752 115.9003 122.5122 121.5851 122.1626 120.1178 117.7161 123.9709 121.999 114.0275 123.9809 121.2523 114.7176 135.5 115.9248 115.5338 121.4308 81.2418 122.4426 78.9666 122.9292 106.6405 129.4406 122.781 106.2499 129.689 110.966 119.3953 129.6072 110.8444 119.5912 129.529 119.7059 123.5916 116.7005 117.081 121.9603 120.9559 119.9863 123.6883 116.3227 117.3641 122.1573 120.4713 119.4505 120.3434 120.206 119.1029 119.6457 121.2504 117.4162 117.4553 124.4012 104.4849 111.1597 111.1705 117.9557 108.7155 121.2886 122.8937 114.6803 129.2159 127.367 101.3766 118.9338 111.0197 106.6733 111.4237 108.6743 109.5449 109.4201 51.908 128.9897 120.7601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 11 3 3 3 9 9 9 1 1 1 10 10 10 4 4 4 5 34 4 4 5 5 31 31 29 29 34 34 14 14 34 34 14 14 29 29 28 28 34 34 15 34 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 29 29 20 20 21 21 14 14 22 22 24 24 28 28 23 24 15 15 25 25 12 12 16 16 32 35 31 31 35 35 30 33 32 32 32 36 36 38 38 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 29 29 29 29 30 30 30 30 30 30 32 32 36 36 36 37 37 37 37 37 37 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 9 9 11 11 11 11 11 11 11 11 11 11 11 11 40 40 31 31 31 34 34 34 34 34 34 14 14 14 14 29 29 29 29 34 34 34 34 15 15 15 15 28 28 34 34 34 34 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 29 29 29 29 20 20 20 20 23 23 23 23 28 28 23 23 23 23 40 40 40 40 31 31 32 32 32 32 36 36 37 37 37 40 40 40 40 40 40 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 40 40 5 31 34 5 31 34 4 31 34 4 31 34 29 37 30 30 30 12 13 12 13 12 13 15 17 15 17 16 40 16 40 11 13 11 13 14 19 14 19 18 18 11 12 11 12 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 40 12 40 16 26 16 26 19 27 19 27 13 13 18 27 18 27 9 37 9 37 11 11 33 36 33 36 37 37 38 39 40 9 29 9 29 9 29 -1.0338 179.5261 178.7937 -0.6463 -179.333 -2.0194 0.8358 178.1494 1.893 -178.813 -178.6613 0.6327 179.6909 0.3179 0.3807 -178.9922 87.3992 -93.183 -3.2581 -95.8135 171.7006 177.3113 84.7558 -7.7301 4.0822 118.2894 -170.8205 -178.37 -64.1628 6.7273 127.7286 26.1016 -60.4706 -175.0928 59.2422 11.0956 171.746 -174.2779 -13.6275 -102.2026 58.4478 178.1276 -3.7211 -12.2858 165.8655 2.8169 -131.4017 -164.2248 61.5566 -177.0777 18.5037 -8.4068 -172.8253 -179.0858 2.8767 12.7052 -165.3323 -2.1089 163.1214 176.4732 -18.7067 9.3735 174.1936 -0.3857 177.4016 -178.2949 -0.5076 1.7681 -177.626 179.5273 0.1331 -1.4706 177.5533 -179.0924 -0.0686 178.8505 -1.013 -1.6807 178.4557 -0.1031 142.253 179.3804 -38.2634 0.7382 -179.3981 -179.8612 0.0025 -179.3952 0.9764 1.2182 -178.4102 0.0563 -179.351 -0.4319 179.1903 -179.473 0.1492 -71.8461 45.7855 149.2134 -93.155 45.3191 -88.2292 27.1758 -165.6683 157.2543 -35.5899 -178.3641 -10.4318 52.1086 170.3479 -70.2875 42.6987 -21.0775 -80.5425 -144.3188 160.4176 96.6414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 430 A 407 A 694 430 1823.2790950855 40 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. local minimum Step number 104 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00062 0.00125 0.00227 0.00338 0.00523 0.00562 0.00686 0.00973 0.01249 0.01423 0.01557 0.01581 0.01694 0.01801 0.01817 0.01875 0.01973 0.02002 0.02046 0.02081 0.02118 0.02143 0.02159 0.02199 0.02216 0.02225 0.02291 0.02310 0.02326 0.02385 0.02481 0.02593 0.02711 0.02916 0.03212 0.03424 0.03546 0.03766 0.06172 0.06423 0.07246 0.08178 0.10943 0.11534 0.12266 0.13707 0.15135 0.15805 0.15923 0.15944 0.15995 0.16001 0.16007 0.16025 0.16040 0.16068 0.16149 0.16239 0.17288 0.17909 0.19656 0.20357 0.21327 0.21813 0.22089 0.22297 0.22482 0.23383 0.23755 0.23975 0.24521 0.25299 0.26374 0.29438 0.32318 0.33023 0.33358 0.33499 0.33659 0.33821 0.34203 0.34303 0.34392 0.34465 0.34558 0.34687 0.34769 0.34976 0.35029 0.35199 0.35300 0.35520 0.37508 0.37987 0.39258 0.40453 0.41065 0.42034 0.43658 0.44352 0.45155 0.45450 0.46496 0.46706 0.48173 0.50947 0.54564 0.55252 0.56311 0.56863 0.58002 0.59637 0.68615 -2.51186193e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.65255 2.59715 2.06175 2.65385 2.06073 2.59626 2.06178 2.06462 2.61456 2.06484 2.61428 7.79457 6.29472 2.72093 2.68671 2.53123 2.96245 2.68200 2.52884 2.96164 2.78797 2.62125 2.62184 2.63749 2.06998 2.52298 2.64161 2.06603 2.63831 2.07010 2.52014 2.63913 2.06594 2.06268 2.06258 5.33425 2.05950 2.52031 2.06257 2.07675 2.54589 2.65388 2.08697 2.07290 2.08598 2.10487 2.11195 2.06636 2.05642 2.11357 2.11319 2.10406 2.11195 2.06717 2.16233 2.11521 2.00564 2.16406 2.11435 2.00476 1.99821 2.07143 1.78408 2.11002 1.22187 2.10056 1.65512 2.13722 1.87166 2.27413 2.13793 1.87381 2.27117 1.93009 2.08208 2.27090 1.92999 2.08406 2.26907 2.09261 2.15932 2.03125 2.05393 2.12285 2.10639 2.09116 2.16075 2.03128 2.05165 2.12458 2.10695 2.07994 2.09222 2.11102 2.07959 2.09222 2.11138 2.05239 2.05382 1.35152 1.40865 2.08746 2.08144 2.11367 1.52017 2.12319 2.14414 2.01557 2.22980 2.23422 1.81915 2.02806 1.94504 1.87172 1.94736 1.90089 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0.00002 0.00065 0.00004 0.00068 -0.00005 -0.00010 0.00001 -0.00005 0.00007 0.00001 -0.00035 -0.00040 0.00022 0.00022 0.00021 -0.00019 -0.00074 -0.00018 -0.00073 -0.00022 -0.00078 2.65255 2.59715 2.06175 2.65385 2.06072 2.59626 2.06178 2.06461 2.61456 2.06485 2.61428 7.79361 6.29543 2.72093 2.68671 2.53124 2.96245 2.68201 2.52883 2.96164 2.78797 2.62125 2.62183 2.63750 2.06998 2.52297 2.64160 2.06603 2.63830 2.07010 2.52014 2.63914 2.06594 2.06268 2.06258 5.33400 2.05949 2.52031 2.06256 2.07674 2.54588 2.65390 2.08696 2.07289 2.08597 2.10487 2.11195 2.06636 2.05642 2.11357 2.11319 2.10406 2.11196 2.06717 2.16236 2.11521 2.00561 2.16406 2.11435 2.00476 1.99819 2.07143 1.78430 2.11001 1.22172 2.10057 1.65506 2.13723 1.87165 2.27413 2.13794 1.87380 2.27117 1.93010 2.08208 2.27089 1.92998 2.08406 2.26907 2.09260 2.15933 2.03125 2.05393 2.12285 2.10640 2.09116 2.16075 2.03128 2.05165 2.12458 2.10695 2.07994 2.09222 2.11102 2.07959 2.09222 2.11137 2.05239 2.05381 1.35134 1.40885 2.08747 2.08141 2.11369 1.52011 2.12317 2.14414 2.01560 2.22979 2.23421 1.81915 2.02809 1.94502 1.87169 1.94736 1.90091 1.90454 1.89290 0.55090 2.32210 2.53969 -0.00131 -3.14120 3.13735 -0.00254 3.13138 -0.00419 -0.00736 3.14026 0.00291 -3.13807 -3.14038 0.00182 -3.13512 0.00094 0.00588 -3.14125 2.31199 -0.82439 -0.00636 -1.29304 -3.09600 3.13017 1.84349 0.04053 0.00798 1.63670 3.09792 -3.12810 -1.49939 -0.03817 2.31658 0.05865 -2.17564 2.07698 -0.02777 -0.01337 3.11895 -3.10215 0.03017 -1.88712 1.24520 3.11525 -0.01122 -0.00823 -3.13471 0.01085 -1.25157 3.12976 1.86735 3.13507 0.00101 0.01351 -3.12055 -3.13051 -0.00082 -0.01198 3.11771 0.00072 -3.11208 -3.12732 0.00671 -0.01117 3.12287 0.01319 -3.11486 3.13755 0.00949 0.00436 3.14136 -3.11873 0.01827 0.00023 -3.13689 3.12727 -0.00984 3.13757 -0.00292 -0.00228 3.14041 -0.00412 1.22533 3.13916 -1.91457 0.00194 -3.14077 -3.13511 0.00537 -3.14116 -0.00144 -0.00050 3.13922 -0.00006 3.14063 0.00039 -3.13931 3.13755 -0.00215 -1.50408 0.00012 2.66309 -2.11591 1.22528 -1.87926 0.01394 -3.10069 3.11779 0.00315 -2.97280 0.19421 1.19705 -3.00725 -0.93679 0.18375 -0.61242 -1.97319 -2.76936 2.24151 1.44534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000965 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.156652e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 9 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 30 30 30 32 32 36 37 37 37 2 5 6 3 7 4 8 9 11 10 11 40 31 34 14 29 34 15 28 34 15 17 19 20 21 29 20 22 23 24 28 23 25 26 27 40 31 32 35 33 36 37 38 39 40 1.4037 1.3744 1.091 1.4044 1.0905 1.3739 1.091 1.0925 1.3836 1.0927 1.3834 4.1247 3.331 1.4399 1.4217 1.3395 1.5677 1.4193 1.3382 1.5672 1.4753 1.3871 1.3874 1.3957 1.0954 1.3351 1.3979 1.0933 1.3961 1.0954 1.3336 1.3966 1.0932 1.0915 1.0915 2.8228 1.0898 1.3337 1.0915 1.099 1.3472 1.4044 1.1044 1.0969 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 4 4 5 5 31 14 14 29 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 13 12 12 16 31 31 32 11 30 30 33 11 11 12 32 36 36 36 38 38 39 9 9 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 29 29 29 30 30 30 31 32 32 32 34 34 34 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 11 3 3 3 9 9 9 1 1 1 10 10 10 4 4 4 5 34 4 4 5 5 31 31 29 29 34 34 14 14 34 34 14 14 29 29 28 28 34 34 15 34 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 29 29 20 20 21 21 14 14 22 22 24 24 28 28 23 24 15 15 25 25 12 12 16 16 32 35 31 31 35 35 30 33 32 32 32 36 36 38 38 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 29 29 29 29 30 30 30 30 30 30 32 32 36 36 36 37 37 37 37 37 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 9 9 11 11 11 11 11 11 11 11 11 11 11 11 40 40 31 31 31 34 34 34 34 34 34 14 14 14 14 29 29 29 29 34 34 34 34 15 15 15 15 28 28 34 34 34 34 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 29 29 29 29 20 20 20 20 23 23 23 23 28 28 23 23 23 23 40 40 40 40 31 31 32 32 32 32 36 36 37 37 37 40 40 40 40 40 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 40 40 5 31 34 5 31 34 4 31 34 4 31 34 29 37 30 30 30 12 13 12 13 12 13 15 17 15 17 16 40 16 40 11 13 11 13 14 19 14 19 18 18 11 12 11 12 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 40 12 40 16 26 16 26 19 27 19 27 13 13 18 27 18 27 9 37 9 37 11 11 33 36 33 36 37 37 38 39 40 9 29 9 29 9 -0.074 -179.9775 179.7575 -0.146 179.4143 -0.2405 -0.4215 179.9237 0.1659 -179.7991 -179.9306 0.1045 -179.6316 0.0541 0.3343 -179.9801 132.4674 -47.236 -0.3636 -74.0882 -177.3867 179.3486 105.6241 2.3256 0.4569 93.7651 177.4966 -179.2276 -85.9195 -2.1879 132.7264 3.3537 -124.661 118.9922 -1.5982 -0.7652 178.7034 -177.7387 1.7299 -108.1107 71.3579 178.4893 -0.6461 -0.4696 -179.605 0.6248 -71.6982 179.321 106.998 179.6253 0.0573 0.7772 -178.7908 -179.3655 -0.0478 -0.6837 178.6341 0.0435 -178.3109 -179.1834 0.3831 -0.6376 178.929 0.7528 -178.4712 179.7669 0.5429 0.2505 179.9877 -178.6912 1.0461 0.0128 -179.7303 179.1788 -0.5642 179.7668 -0.1689 -0.1317 179.9326 -0.2372 70.2093 179.861 -109.6925 0.1123 -179.9526 -179.6275 0.3075 -179.9767 -0.0834 -0.0273 179.866 -0.006 179.9451 0.0221 -179.87 179.7679 -0.1242 -86.1781 -0.0307 152.5811 -121.2715 70.2064 -107.6679 0.7982 -177.654 178.6322 0.18 -170.3091 11.1505 68.573 -172.3158 -53.6859 10.5387 -35.0466 -113.0453 -158.6306 128.4421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0341122085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.02309999999983 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5.723603 3.817876 5.267725 1.095386 3.404434 7.862686 6.380138 2.161471 0.000000 8.289896 8.730562 7.913594 6.540915 6.986652 9.096680 9.810321 8.471565 5.980105 6.807622 5.971752 3.430371 4.257666 2.170253 2.917768 3.407340 1.093296 5.393497 3.097263 2.170093 4.317922 0.000000 6.804865 7.882175 7.796269 6.674455 5.496913 7.120653 8.899400 8.763048 6.848917 4.660037 5.399417 4.719795 2.730265 3.807855 2.380708 6.529730 4.634347 1.396131 1.396570 5.989452 7.624696 4.486470 0.000000 5.948776 7.240255 7.542979 6.707659 4.868355 5.945027 8.125636 8.608266 7.207754 3.812474 5.325410 5.721005 3.263761 5.263806 3.813765 7.862896 6.377579 1.095448 3.402870 7.623760 8.925417 6.450837 2.161017 0.000000 7.906450 8.728843 8.294817 6.994359 6.533564 8.459463 9.807862 9.105206 6.822951 5.965563 5.973282 4.260266 3.429889 2.917737 2.171519 5.396137 3.098228 3.406715 1.093246 4.488260 6.453392 2.576204 2.169209 4.316633 0.000000 8.870671 8.916101 7.795243 6.516701 7.759041 9.844152 9.916690 8.038438 5.628402 7.926441 6.477560 3.822373 5.756086 3.385828 4.745204 2.158030 2.171413 7.450937 5.397993 1.091521 2.485410 2.517257 6.785588 8.544564 5.062763 0.000000 7.783269 8.908135 8.869983 7.762656 6.506978 8.020529 9.906789 9.845945 7.937342 5.613196 6.477649 5.756134 3.820371 4.743116 3.383966 7.452456 5.397599 2.158370 2.170398 6.786361 8.545893 5.062232 1.091468 2.484458 2.516744 7.489523 0.000000 4.409395 5.545051 5.632748 4.689470 3.135260 4.723303 6.532234 6.666949 5.142631 2.252500 3.318280 3.793360 1.338204 3.654819 2.417789 6.032325 4.955386 1.333599 2.820549 6.025637 7.053713 5.331634 2.408167 2.068061 3.913731 7.040054 3.378309 0.000000 5.634163 5.551936 4.419300 3.143736 4.687297 6.666940 6.540401 4.737393 2.266900 5.135283 3.317724 1.339467 3.795086 2.420621 3.657569 1.335105 2.820386 6.030893 4.957406 2.408189 2.069316 3.913611 6.025778 7.052430 5.333811 3.378834 7.040485 5.094050 0.000000 4.220101 4.855981 4.813783 4.174112 3.478908 4.686861 5.689795 5.624617 4.584307 3.413448 3.451967 4.241372 3.552020 4.678527 4.314637 5.954805 5.760912 4.533355 5.089094 6.331002 6.705783 6.384607 5.177632 5.041094 5.906308 7.292000 6.041921 3.715705 4.987081 0.000000 3.546642 4.082225 4.209877 3.867952 3.139835 3.964165 4.804928 4.998917 4.451396 3.291742 3.331024 4.721742 4.139273 5.397622 5.097553 6.420949 6.532205 5.185354 5.971345 6.985299 7.078485 7.248067 6.001972 5.594347 6.846546 7.971905 6.892728 4.222677 5.335568 1.089843 0.000000 4.883241 5.284222 4.875457 4.013509 4.021306 5.559276 6.185214 5.547501 4.097503 4.108780 3.506569 3.491426 3.524521 3.918060 3.927189 4.868676 4.809756 4.918351 4.820165 5.230404 5.580836 5.479512 5.259077 5.640882 5.475744 6.134678 6.159691 4.119277 4.060682 1.333691 2.098217 0.000000 4.885947 4.987614 4.365804 3.572189 4.184709 5.686330 5.843671 4.865081 3.502614 4.538683 3.461063 3.435067 4.110769 4.153399 4.497015 4.450543 4.931338 5.800714 5.552658 5.055961 4.990782 5.736045 6.135239 6.567416 6.158575 5.928319 7.083713 4.873167 3.640362 2.127115 2.448775 1.098966 0.000000 3.716214 4.243577 3.720629 2.456267 2.449525 4.571422 5.334003 4.578089 2.595096 2.583035 1.439855 1.567661 1.567235 2.408304 2.407893 3.807393 3.729194 3.802816 3.729428 4.277601 4.700120 4.576839 4.275421 4.695535 4.577516 5.368964 5.366714 2.636364 2.639680 3.414927 3.738557 3.165570 3.334780 0.000000 4.649582 5.517758 5.627046 4.953153 3.818211 4.939900 6.349441 6.519861 5.410300 3.429769 4.001643 4.701463 3.452550 4.869181 4.191545 6.559329 5.974251 3.861908 4.697144 6.748148 7.406315 6.447446 4.541123 4.236723 5.539257 7.700548 5.298452 3.292403 5.639759 1.091466 1.881966 2.115191 3.101335 3.784807 0.000000 5.939045 6.422936 5.924595 4.872321 4.888276 6.613977 7.384102 6.591110 4.766693 4.793241 4.251375 3.382305 3.433070 3.322697 3.344255 4.562841 3.990333 4.651302 4.022232 4.570728 5.374211 4.475928 4.634818 5.476025 4.485082 5.384802 5.446911 4.140189 4.051987 2.354370 3.331196 1.347229 2.072871 3.452590 2.635726 0.000000 6.899542 7.172550 6.435941 5.334328 5.878691 7.687206 8.125005 6.925377 4.944202 5.928577 4.992516 3.508077 4.341922 3.400010 3.924034 3.918044 3.594858 5.760651 4.619302 3.850480 4.586286 4.079709 5.514863 6.671150 4.812818 4.482709 6.286336 5.273929 3.784484 3.586982 4.430899 2.336217 2.464361 4.128850 4.013848 1.404373 0.000000 7.462199 7.642574 6.914828 5.948410 6.569158 8.224923 8.518441 7.312876 5.564442 6.677546 5.741510 4.492156 5.338425 4.492526 5.005636 4.672802 4.604183 6.670596 5.646423 4.690999 5.162296 5.046710 6.465643 7.514929 5.808581 5.191896 7.184905 6.186974 4.596836 3.920233 4.671777 2.717333 2.681090 5.052397 4.411772 2.079871 1.104376 0.000000 7.675787 8.038919 7.302799 6.114810 6.550183 8.442330 9.030618 7.823946 5.680747 6.475810 5.660359 3.815720 4.527556 3.291144 3.783483 4.064543 3.183706 5.719154 4.215055 3.608784 4.796288 3.397473 5.212125 6.656511 4.177270 4.095394 5.864780 5.453751 4.182586 4.372652 5.313104 3.235927 3.517631 4.589648 4.589031 2.022062 1.096929 1.791149 0.000000 6.614380 6.725963 5.822785 4.684320 5.628090 7.506395 7.682782 6.213890 4.124708 5.839103 4.552758 2.849075 4.289536 3.028136 3.905066 2.921241 3.166729 6.053885 4.838804 3.107159 3.525892 3.883482 5.860038 7.028959 5.055212 3.797748 6.725850 5.398923 2.822762 3.926531 4.608582 2.613367 2.355775 3.737899 4.529178 2.081076 1.103854 1.799108 1.785596 0.000000 C18H17BN3O(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 0 285.02309999999983 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,34,29,28,11;30,37,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,3.3/rA:40nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHN2N2C3HC3HBHOCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s13s18;s12s16;;s30;s30;s32;s11s12s13;s30;s32;s36;s37;s37;s37;/rC:-4.0843,-.846,-.3417;-4.6861,.4221,-.3352;-3.8508,1.5448,-.4538;-2.4907,1.3936,-.5751;-2.7211,-.9728,-.4624;-4.6835,-1.753,-.2488;-5.7668,.5321,-.2395;-4.2632,2.5549,-.4514;-1.7906,2.2275,-.6648;-2.1945,-1.9302,-.4646;-1.9072,.1391,-.5852;.6034,1.122,-.7468;.3562,-1.3379,-.6503;1.8756,.4885,-.7867;1.7273,-.9778,-.7187;1.572,3.1937,-.8348;3.0202,1.2685,-.8599;.8885,-3.5581,-.5503;2.6946,-1.9722,-.6995;2.8594,2.6569,-.8855;1.4324,4.28,-.8503;4.0175,.8217,-.8923;2.2584,-3.2961,-.6127;.5344,-4.5925,-.4816;3.7614,-1.7376,-.7459;3.7235,3.3212,-.9434;2.9715,-4.1222,-.5914;-.0496,-2.6105,-.5679;.4628,2.4539,-.7645;-1.0459,-.9177,2.5862;-2.1247,-.7653,2.6133;-.2337,.1363,2.4963;-.6234,1.1633,2.4614;-.4769,-.0105,-.6565;-.6504,-1.9349,2.5979;1.106,.0215,2.4117;1.8394,1.2128,2.535;1.7794,1.6196,3.56;2.8858,.9754,2.3074;1.4917,1.9793,1.8209; 0.3455104 0.2474866 0.1971611 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 428 428 428 428 428 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 429 429 429 429 429 MxSgAt= 40 MxSgA2= 40. 1 0.7934 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H N N C H C H B H O C H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 14 14 13 1 13 1 11 1 17 13 1 1 1 -0.05302 0.09381 -0.05037 0.05664 0.06359 0.00215 -0.00749 0.00202 -0.00478 -0.00530 -0.03064 -0.01614 -0.01663 0.00383 0.00343 -0.00461 -0.00408 -0.00446 -0.00382 0.00501 0.00017 0.00015 0.00473 0.00016 0.00014 -0.00042 -0.00040 0.00365 0.00469 0.00046 0.00027 0.00167 -0.00004 0.04204 0.00004 0.00076 0.00010 0.00002 0.00001 0.00000 -59.60534 105.45728 -56.62799 63.67946 71.49126 9.60670 -33.46651 9.02802 -21.37704 -23.68283 -9.89841 -18.14287 -18.69699 4.30469 3.85967 -5.18004 -4.58713 -5.00980 -4.29042 5.62769 0.76597 0.67487 5.32172 0.72713 0.61085 -1.86110 -1.77965 1.17817 1.51572 0.51388 1.18663 1.87870 -0.17607 60.30342 0.17848 -0.46181 0.11034 0.08887 0.05109 0.00941 -21.26867 37.62978 -20.20628 22.72241 25.50986 3.42791 -11.94168 3.22142 -7.62786 -8.45062 -3.53200 -6.47383 -6.67155 1.53602 1.37723 -1.84837 -1.63680 -1.78762 -1.53093 2.00810 0.27332 0.24081 1.89892 0.25946 0.21797 -0.66409 -0.63502 0.42040 0.54085 0.18337 0.42342 0.67037 -0.06283 21.51776 0.06369 -0.16479 0.03937 0.03171 0.01823 0.00336 -19.88220 35.17676 -18.88906 21.24118 23.84692 3.20445 -11.16323 3.01142 -7.13061 -7.89974 -3.30175 -6.05181 -6.23665 1.43589 1.28745 -1.72788 -1.53010 -1.67109 -1.43113 1.87720 0.25550 0.22511 1.77514 0.24255 0.20376 -0.62080 -0.59363 0.39299 0.50559 0.17141 0.39582 0.62667 -0.05873 20.11506 0.05954 -0.15404 0.03681 0.02964 0.01704 0.00314 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 0.076070 -0.207592 0.063050 -0.147751 -0.153362 0.008565 0.028245 0.001858 -0.017048 0.006374 -0.025308 0.006933 0.003888 -0.012707 -0.009902 0.007125 0.006351 0.008523 0.007185 -0.014989 0.000062 0.000083 -0.012408 0.001442 0.001177 -0.001005 0.001895 -0.022377 -0.027139 -0.002783 -0.002626 0.002213 -0.002009 -0.054691 -0.000283 -0.000510 -0.001025 -0.000633 -0.000606 -0.001176 0.058656 -0.245174 0.068055 -0.146863 -0.163497 -0.003670 -0.026529 0.003909 0.021220 -0.006040 -0.016594 0.007741 0.005874 -0.009272 -0.010140 0.005822 0.005158 0.003453 0.003752 -0.008888 0.000925 0.000697 -0.011179 -0.000598 -0.000308 0.001267 -0.001391 -0.016062 -0.015737 -0.001882 -0.002068 -0.004301 -0.001496 -0.054134 -0.001319 -0.002483 0.001066 0.000816 0.000940 0.002330 -0.134726 0.452766 -0.131105 0.294614 0.316860 -0.004896 -0.001716 -0.005767 -0.004172 -0.000334 0.041902 -0.014675 -0.009762 0.021979 0.020042 -0.012947 -0.011509 -0.011977 -0.010937 0.023877 -0.000987 -0.000780 0.023587 -0.000844 -0.000869 -0.000262 -0.000505 0.038439 0.042876 0.004664 0.004695 0.002087 0.003505 0.108825 0.001602 0.002992 -0.000041 -0.000183 -0.000334 -0.001154 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 0.010677 -0.036207 0.020771 -0.019734 -0.035477 -0.001117 0.023106 0.006182 0.008864 -0.022341 0.002486 -0.000796 0.002683 0.003508 0.001257 0.001630 0.001011 -0.000824 -0.000815 0.001581 0.001133 0.000902 -0.000618 -0.000723 -0.000482 0.002221 -0.001714 -0.001821 0.001485 0.000634 0.001078 -0.000745 -0.000029 -0.008464 0.000740 0.001213 -0.000252 -0.000559 -0.000061 -0.000336 0.061891 -0.202481 0.049959 -0.111336 -0.131332 0.004362 0.003435 0.000780 -0.005646 0.006899 0.008116 0.003690 0.005537 0.002619 0.004230 -0.000801 -0.000356 0.000213 -0.000011 0.000200 -0.000297 -0.000093 0.001410 0.000479 0.000378 -0.000666 0.000652 0.003533 0.000064 0.000501 0.001626 -0.004825 0.000138 -0.037404 0.001781 -0.004775 0.000105 -0.000398 -0.000043 -0.000163 -0.045489 0.147615 -0.037926 0.088405 0.115018 -0.000877 0.011784 -0.000310 -0.002613 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0.001095552 -0.000469007 0.000055077 0.089596909 0.018513134 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7925 0.7903 0.7897 0.7896 0.7900 0.7903 0.7904 0.7905 0.7905 0.7905 0.7903 0.7903 0.7903 0.7903 0.7904 0.7905 0.7906 0.7906 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7906 0.7906 0.7906 0.7906 0.7906 0.7906 0.7906 0.7906 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7906 0.7930 0.7897 0.7906 0.7895 0.7911 0.7906 0.7901 0.7873 0.7877 0.7906 0.7909 0.7908 0.7908 0.7911 0.7908 0.7909 0.7908 0.7908 0.7908 0.7908 0.7908 0.7908 0.7907 0.7907 0.7907 0.7907 0.7907 0.7907 0.7907 0.7907 0.7907 0.7907 0.7907 0.7906 0.7905 0.7905 0.7907 0.7905 0.7905 0.7908 0.7904 0.7908 0.7905 0.7906 0.7904 0.7903 0.7901 0.7903 0.7903 0.7904 0.7904 0.7904 0.7904 0.7903 0.7903 0.7903 0.7903 0.7903 0.7903 open 1 1 1 -959.448550778322 -959.448551474790 -0.000000696468 -959.448551526195 -0.000000051405 -959.448551530241 -0.000000004046 -959.448551531934 -0.000000001693 -959.448551532016 -0.000000000082 -959.448551532038 -0.000000000021 -959.448551532 7 0.7903 9.492514638568e+02 -5.914060502364e+03 2.161329557659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572483538 LenY= 1572298197 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. 0.7903 (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 C C C C C H H H H H N C C C C C C C C C H H C H H H H N N C H C H B H O C H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 14 14 13 1 13 1 11 1 17 13 1 1 1 -0.04131 0.06501 -0.04110 0.05045 0.05093 0.00178 -0.00532 0.00176 -0.00417 -0.00421 -0.05226 -0.02584 -0.02499 0.00760 0.00643 -0.00978 -0.00897 -0.00889 -0.00816 0.01166 0.00038 0.00035 0.01049 0.00034 0.00032 -0.00097 -0.00088 0.01140 0.01315 0.00326 -0.00017 0.00041 0.00029 0.04142 -0.00021 -0.00069 -0.00009 0.00001 0.00001 0.00000 -46.43506 73.07896 -46.19977 56.71754 57.25037 7.95932 -23.80127 7.88580 -18.61798 -18.82820 -16.88390 -29.04560 -28.09501 8.54637 7.22577 -10.99569 -10.08257 -9.99108 -9.17475 13.10547 1.68645 1.58629 11.79672 1.51610 1.43503 -4.35725 -3.91947 3.68383 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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)|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)|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) 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AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,34,29,28,11;30,37,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,3.3/rA:40nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHN2N2C3HC3HBHOCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s13s18;s12s16;;s30;s30;s32;s11s12s13;s30;s32;s36;s37;s37;s37;/rC:-2.8927,-3.0472,-.5819;-3.9893,-2.3839,-1.1545;-3.7993,-1.0648,-1.5972;-2.5743,-.4555,-1.4717;-1.677,-2.4168,-.4649;-2.9832,-4.0714,-.217;-4.9575,-2.8761,-1.251;-4.617,-.4997,-2.0472;-2.3675,.5684,-1.7917;-.7907,-2.8765,-.0208;-1.4981,-1.1193,-.91;.1443,1.0147,-1.1197;1.0775,-1.0339,-.0929;1.4998,1.2166,-.741;2.0519,-.0023,-.1196;-.0165,3.1631,-1.8919;2.091,2.4508,-.9671;2.5345,-2.4573,.9433;3.3097,-.2393,.4157;1.309,3.4467,-1.5593;-.6412,3.9358,-2.3529;3.1303,2.648,-.691;3.5524,-1.502,.9607;2.7129,-3.4511,1.3682;4.0872,.5293,.4192;1.7204,4.4372,-1.7621;4.5215,-1.748,1.3986;1.3222,-2.2405,.4317;-.5969,1.9796,-1.6797;-1.3142,-.6392,2.5034;-2.2789,-1.115,2.3282;-1.1198,.6205,2.1109;-1.9149,1.2018,1.6234;-.2325,-.4564,-.7305;-.5115,-1.2156,2.9669;.0593,1.2566,2.2529;.0552,2.6361,1.9899;-.5175,3.1911,2.7539;1.0984,2.9744,2.0122;-.3629,2.858,.9927; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 114 C1[X(C18H17BN3O)] 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 0 285.02309999999983 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,34,29,28,11;30,37,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,3.3/rA:40nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHN2N2C3HC3HBHOCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s13s18;s12s16;;s30;s30;s32;s11s12s13;s30;s32;s36;s37;s37;s37;/rC:-2.8927,-3.0472,-.5819;-3.9893,-2.3839,-1.1545;-3.7993,-1.0648,-1.5972;-2.5743,-.4555,-1.4717;-1.677,-2.4168,-.4649;-2.9832,-4.0714,-.217;-4.9575,-2.8761,-1.251;-4.617,-.4997,-2.0472;-2.3675,.5684,-1.7917;-.7907,-2.8765,-.0208;-1.4981,-1.1193,-.91;.1443,1.0147,-1.1197;1.0775,-1.0339,-.0929;1.4998,1.2166,-.741;2.0519,-.0023,-.1196;-.0165,3.1631,-1.8919;2.091,2.4508,-.9671;2.5345,-2.4573,.9433;3.3097,-.2393,.4157;1.309,3.4467,-1.5593;-.6412,3.9358,-2.3529;3.1303,2.648,-.691;3.5524,-1.502,.9607;2.7129,-3.4511,1.3682;4.0872,.5293,.4192;1.7204,4.4372,-1.7621;4.5215,-1.748,1.3986;1.3222,-2.2405,.4317;-.5969,1.9796,-1.6797;-1.3142,-.6392,2.5034;-2.2789,-1.115,2.3282;-1.1198,.6205,2.1109;-1.9149,1.2018,1.6234;-.2325,-.4564,-.7305;-.5115,-1.2156,2.9669;.0593,1.2566,2.2529;.0552,2.6361,1.9899;-.5175,3.1911,2.7539;1.0984,2.9744,2.0122;-.3629,2.858,.9927; 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 14 14 12 1 12 1 11 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 2 2 0 1 0 1 3 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_OMe_a.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 1 1 1 2 2 3 3 4 4 5 5 9 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 30 30 30 32 32 36 37 37 37 2 5 6 3 7 4 8 9 11 10 11 40 31 34 14 29 34 15 28 34 15 17 19 20 21 29 20 22 23 24 28 23 25 26 27 40 31 32 35 33 36 37 38 39 40 1.4037 1.3744 1.091 1.4044 1.0905 1.3739 1.091 1.0925 1.3836 1.0927 1.3834 4.1247 3.331 1.4399 1.4217 1.3395 1.5677 1.4193 1.3382 1.5672 1.4753 1.3871 1.3874 1.3957 1.0954 1.3351 1.3979 1.0933 1.3961 1.0954 1.3336 1.3966 1.0932 1.0915 1.0915 2.8228 1.0898 1.3337 1.0915 1.099 1.3472 1.4044 1.1044 1.0969 1.1039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 4 4 5 5 31 14 14 29 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 13 12 12 16 31 31 32 11 30 30 33 11 11 12 32 36 36 36 38 38 39 9 9 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 29 29 29 30 30 30 31 32 32 32 34 34 34 36 37 37 37 37 37 37 40 40 40 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 40 5 31 34 31 34 34 29 34 34 28 34 34 15 17 17 14 19 19 21 29 29 20 22 22 24 28 28 23 25 25 17 26 26 19 27 27 18 16 40 40 32 35 35 30 33 36 36 12 13 13 37 38 39 40 39 40 40 29 37 37 120.6003 121.0058 118.3936 117.8242 121.0989 121.0768 120.5539 121.006 118.44 123.8923 121.1924 114.9146 123.9914 121.1435 114.8643 114.4888 118.6841 102.2205 120.8955 70.0079 120.353 94.8314 122.4539 107.2382 130.2978 122.4945 107.3612 130.1283 110.586 119.2942 130.1129 110.5801 119.4078 130.0078 119.8979 123.7202 116.3819 117.6816 121.6305 120.6873 119.8145 123.8017 116.3838 117.5508 121.7294 120.7193 119.1718 119.8755 120.9527 119.1518 119.8752 120.9729 117.5934 117.6752 77.4363 80.7095 119.6028 119.2579 121.1044 87.0995 121.6497 122.8499 115.4838 127.7579 128.0111 104.2294 116.1992 111.4424 107.2418 111.5755 108.9128 109.121 108.4549 31.558 133.0262 145.5003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 11 3 3 3 9 9 9 1 1 1 10 10 10 4 4 4 5 34 4 4 5 5 31 31 29 29 34 34 14 14 34 34 14 14 29 29 28 28 34 34 15 34 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 29 29 20 20 21 21 14 14 22 22 24 24 28 28 23 24 15 15 25 25 12 12 16 16 32 35 31 31 35 35 30 33 32 32 32 36 36 38 38 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 29 29 29 29 30 30 30 30 30 30 32 32 36 36 36 37 37 37 37 37 37 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 9 9 11 11 11 11 11 11 11 11 11 11 11 11 40 40 31 31 31 34 34 34 34 34 34 14 14 14 14 29 29 29 29 34 34 34 34 15 15 15 15 28 28 34 34 34 34 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 29 29 29 29 20 20 20 20 23 23 23 23 28 28 23 23 23 23 40 40 40 40 31 31 32 32 32 32 36 36 37 37 37 40 40 40 40 40 40 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 40 40 5 31 34 5 31 34 4 31 34 4 31 34 29 37 30 30 30 12 13 12 13 12 13 15 17 15 17 16 40 16 40 11 13 11 13 14 19 14 19 18 18 11 12 11 12 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 40 12 40 16 26 16 26 19 27 19 27 13 13 18 27 18 27 9 37 9 37 11 11 33 36 33 36 37 37 38 39 40 9 29 9 29 9 29 -0.074 -179.9775 179.7575 -0.146 179.4143 -0.2405 -0.4215 179.9237 0.1659 -179.7991 -179.9306 0.1045 -179.6316 0.0541 0.3343 -179.9801 132.4674 -47.236 -0.3636 -74.0882 -177.3867 179.3486 105.6241 2.3256 0.4569 93.7651 177.4966 -179.2276 -85.9195 -2.1879 132.7264 3.3537 -124.661 118.9922 -1.5982 -0.7652 178.7034 -177.7387 1.7299 -108.1107 71.3579 178.4893 -0.6461 -0.4696 -179.605 0.6248 -71.6982 179.321 106.998 179.6253 0.0573 0.7772 -178.7908 -179.3655 -0.0478 -0.6837 178.6341 0.0435 -178.3109 -179.1834 0.3831 -0.6376 178.929 0.7528 -178.4712 179.7669 0.5429 0.2505 179.9877 -178.6912 1.0461 0.0128 -179.7303 179.1788 -0.5642 179.7668 -0.1689 -0.1317 179.9326 -0.2372 70.2093 179.861 -109.6925 0.1123 -179.9526 -179.6275 0.3075 -179.9767 -0.0834 -0.0273 179.866 -0.006 179.9451 0.0221 -179.87 179.7679 -0.1242 -86.1781 -0.0307 152.5811 -121.2715 70.2064 -107.6679 0.7982 -177.654 178.6322 0.18 -170.3091 11.1505 68.573 -172.3158 -53.6859 10.5387 -35.0466 -113.0453 -158.6306 128.4421 82.8567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00020 0.00066 0.00154 0.00171 0.00248 0.00397 0.00494 0.00628 0.00851 0.00982 0.01122 0.01357 0.01399 0.01527 0.01593 0.01709 0.01761 0.01791 0.01868 0.01872 0.02006 0.02083 0.02197 0.02247 0.02381 0.02439 0.02476 0.02541 0.02566 0.02692 0.02720 0.02784 0.02827 0.02909 0.03014 0.03074 0.03123 0.03503 0.03819 0.05104 0.05931 0.05990 0.07317 0.09170 0.09575 0.10445 0.10679 0.10772 0.11035 0.11318 0.11469 0.11713 0.11771 0.11949 0.12082 0.13085 0.13118 0.13253 0.13623 0.14276 0.15445 0.16064 0.17809 0.18245 0.18902 0.19120 0.19530 0.19571 0.19769 0.21233 0.21302 0.21644 0.22733 0.22959 0.26329 0.27303 0.28378 0.31902 0.32549 0.32776 0.33065 0.33183 0.34994 0.35076 0.35232 0.35500 0.35612 0.35937 0.36133 0.36168 0.36371 0.36640 0.36688 0.36730 0.36765 0.36959 0.36970 0.38314 0.38676 0.40938 0.41580 0.43127 0.44752 0.45803 0.46099 0.46294 0.46453 0.46919 0.50860 0.52311 0.54563 0.56028 0.57113 0.63318 Angle between quadratic step and forces= 77.96 degrees. 1 2 0.00020859 0.00000007 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.65255 2.59715 2.06175 2.65385 2.06073 2.59626 2.06178 2.06462 2.61456 2.06484 2.61428 7.79457 6.29472 2.72093 2.68671 2.53123 2.96245 2.68200 2.52884 2.96164 2.78797 2.62125 2.62184 2.63749 2.06998 2.52298 2.64161 2.06603 2.63831 2.07010 2.52014 2.63913 2.06594 2.06268 2.06258 5.33425 2.05950 2.52031 2.06257 2.07675 2.54589 2.65388 2.08697 2.07290 2.08598 2.10487 2.11195 2.06636 2.05642 2.11357 2.11319 2.10406 2.11195 2.06717 2.16233 2.11521 2.00564 2.16406 2.11435 2.00476 1.99821 2.07143 1.78408 2.11002 1.22187 2.10056 1.65512 2.13722 1.87166 2.27413 2.13793 1.87381 2.27117 1.93009 2.08208 2.27090 1.92999 2.08406 2.26907 2.09261 2.15932 2.03125 2.05393 2.12285 2.10639 2.09116 2.16075 2.03128 2.05165 2.12458 2.10695 2.07994 2.09222 2.11102 2.07959 2.09222 2.11138 2.05239 2.05382 1.35152 1.40865 2.08746 2.08144 2.11367 1.52017 2.12319 2.14414 2.01557 2.22980 2.23422 1.81915 2.02806 1.94504 1.87172 1.94736 1.90089 1.90452 1.89289 0.55079 2.32174 2.53946 -0.00129 -3.14120 3.13736 -0.00255 3.13137 -0.00420 -0.00736 3.14026 0.00290 -3.13809 -3.14038 0.00182 -3.13516 0.00094 0.00583 -3.14125 2.31199 -0.82442 -0.00635 -1.29308 -3.09598 3.13022 1.84349 0.04059 0.00797 1.63651 3.09790 -3.12811 -1.49958 -0.03819 2.31651 0.05853 -2.17574 2.07680 -0.02789 -0.01335 3.11896 -3.10213 0.03019 -1.88689 1.24543 3.11523 -0.01128 -0.00820 -3.13470 0.01090 -1.25137 3.12974 1.86747 3.13505 0.00100 0.01356 -3.12049 -3.13052 -0.00083 -0.01193 3.11775 0.00076 -3.11211 -3.12734 0.00669 -0.01113 3.12290 0.01314 -3.11491 3.13752 0.00947 0.00437 3.14138 -3.11875 0.01826 0.00022 -3.13689 3.12726 -0.00985 3.13752 -0.00295 -0.00230 3.14042 -0.00414 1.22538 3.13917 -1.91449 0.00196 -3.14077 -3.13509 0.00537 -3.14119 -0.00146 -0.00048 3.13925 -0.00010 3.14063 0.00039 -3.13932 3.13754 -0.00217 -1.50409 -0.00054 2.66304 -2.11659 1.22533 -1.87916 0.01393 -3.10065 3.11772 0.00314 -2.97245 0.19461 1.19682 -3.00748 -0.93700 0.18394 -0.61168 -1.97301 -2.76863 2.24174 1.44612 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 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0.00006 0.00013 0.00008 -0.00001 0.00003 -0.00000 0.00003 -0.00021 -0.00018 0.00001 0.00003 -0.00005 -0.00003 -0.00005 -0.00018 0.00002 -0.00012 0.00005 0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00004 -0.00004 0.00003 -0.00002 0.00001 -0.00009 -0.00006 0.00005 0.00006 0.00003 0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00008 0.00001 -0.00011 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00006 0.00049 0.00008 0.00051 -0.00004 -0.00009 0.00000 -0.00005 0.00005 -0.00000 -0.00040 -0.00045 0.00022 0.00023 0.00019 -0.00010 -0.00064 -0.00010 -0.00064 -0.00016 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00105 0.00061 -0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00056 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00003 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00000 0.00018 -0.00002 -0.00017 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00021 0.00022 0.00003 -0.00005 0.00002 -0.00010 -0.00003 -0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00003 0.00004 -0.00001 0.00010 0.00036 0.00036 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00004 -0.00000 0.00004 -0.00000 0.00003 0.00008 -0.00001 0.00009 -0.00001 -0.00005 0.00005 -0.00005 0.00002 0.00014 0.00001 0.00001 0.00014 0.00001 0.00015 -0.00004 0.00006 0.00013 0.00008 -0.00001 0.00003 -0.00000 0.00003 -0.00021 -0.00018 0.00001 0.00003 -0.00005 -0.00003 -0.00005 -0.00018 0.00002 -0.00011 0.00005 0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00004 -0.00004 0.00003 -0.00002 0.00001 -0.00009 -0.00006 0.00005 0.00006 0.00003 0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00008 0.00001 -0.00011 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00006 0.00049 0.00008 0.00051 -0.00004 -0.00009 0.00000 -0.00005 0.00005 -0.00000 -0.00040 -0.00045 0.00022 0.00023 0.00019 -0.00010 -0.00064 -0.00010 -0.00064 -0.00016 -0.00069 2.65255 2.59715 2.06175 2.65385 2.06073 2.59627 2.06178 2.06461 2.61455 2.06485 2.61428 7.79351 6.29533 2.72093 2.68670 2.53125 2.96245 2.68202 2.52882 2.96163 2.78797 2.62126 2.62183 2.63751 2.06998 2.52296 2.64160 2.06603 2.63829 2.07010 2.52015 2.63914 2.06594 2.06268 2.06258 5.33369 2.05949 2.52031 2.06256 2.07674 2.54587 2.65391 2.08696 2.07289 2.08597 2.10487 2.11195 2.06636 2.05642 2.11357 2.11319 2.10406 2.11196 2.06717 2.16236 2.11521 2.00560 2.16406 2.11435 2.00475 1.99816 2.07143 1.78427 2.11000 1.22170 2.10058 1.65510 2.13723 1.87165 2.27414 2.13794 1.87380 2.27117 1.93010 2.08208 2.27088 1.92998 2.08405 2.26908 2.09259 2.15934 2.03125 2.05393 2.12285 2.10640 2.09116 2.16075 2.03127 2.05165 2.12459 2.10694 2.07994 2.09222 2.11103 2.07960 2.09222 2.11136 2.05239 2.05381 1.35130 1.40887 2.08749 2.08140 2.11369 1.52007 2.12316 2.14413 2.01560 2.22979 2.23421 1.81916 2.02809 1.94502 1.87168 1.94735 1.90092 1.90456 1.89289 0.55089 2.32211 2.53982 -0.00130 -3.14119 3.13735 -0.00254 3.13137 -0.00420 -0.00736 3.14025 0.00291 -3.13807 -3.14038 0.00182 -3.13512 0.00094 0.00588 -3.14125 2.31203 -0.82435 -0.00636 -1.29299 -3.09599 3.13017 1.84354 0.04054 0.00799 1.63665 3.09791 -3.12810 -1.49944 -0.03818 2.31667 0.05849 -2.17568 2.07693 -0.02781 -0.01336 3.11899 -3.10213 0.03023 -1.88710 1.24525 3.11524 -0.01125 -0.00824 -3.13473 0.01086 -1.25155 3.12976 1.86735 3.13510 0.00102 0.01356 -3.12053 -3.13049 -0.00081 -0.01197 3.11771 0.00072 -3.11208 -3.12736 0.00669 -0.01121 3.12284 0.01319 -3.11485 3.13756 0.00951 0.00438 3.14137 -3.11872 0.01827 0.00022 -3.13689 3.12725 -0.00986 3.13755 -0.00293 -0.00229 3.14041 -0.00411 1.22530 3.13917 -1.91460 0.00193 -3.14078 -3.13510 0.00537 -3.14116 -0.00143 -0.00051 3.13922 -0.00006 3.14062 0.00039 -3.13931 3.13755 -0.00215 -1.50403 -0.00005 2.66313 -2.11608 1.22530 -1.87925 0.01394 -3.10070 3.11777 0.00314 -2.97285 0.19416 1.19704 -3.00725 -0.93681 0.18383 -0.61231 -1.97311 -2.76926 2.24158 1.44543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001067 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.437359e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 9 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 30 30 30 32 32 36 37 37 37 2 5 6 3 7 4 8 9 11 10 11 40 31 34 14 29 34 15 28 34 15 17 19 20 21 29 20 22 23 24 28 23 25 26 27 40 31 32 35 33 36 37 38 39 40 1.4037 1.3744 1.091 1.4044 1.0905 1.3739 1.091 1.0925 1.3836 1.0927 1.3834 4.1247 3.331 1.4399 1.4217 1.3395 1.5677 1.4193 1.3382 1.5672 1.4753 1.3871 1.3874 1.3957 1.0954 1.3351 1.3979 1.0933 1.3961 1.0954 1.3336 1.3966 1.0932 1.0915 1.0915 2.8228 1.0898 1.3337 1.0915 1.099 1.3472 1.4044 1.1044 1.0969 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 4 4 5 5 31 14 14 29 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 13 12 12 16 31 31 32 11 30 30 33 11 11 12 32 36 36 36 38 38 39 9 9 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 29 29 29 30 30 30 31 32 32 32 34 34 34 36 37 37 37 37 37 37 40 40 40 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 40 5 31 34 31 34 34 29 34 34 28 34 34 15 17 17 14 19 19 21 29 29 20 22 22 24 28 28 23 25 25 17 26 26 19 27 27 18 16 40 40 32 35 35 30 33 36 36 12 13 13 37 38 39 40 39 40 40 29 37 37 120.6003 121.0058 118.3936 117.8242 121.0989 121.0768 120.5539 121.006 118.44 123.8923 121.1924 114.9146 123.9914 121.1435 114.8643 114.4888 118.6841 102.2205 120.8955 70.0079 120.353 94.8314 122.4539 107.2382 130.2978 122.4945 107.3612 130.1283 110.586 119.2942 130.1129 110.5801 119.4078 130.0078 119.8979 123.7202 116.3819 117.6816 121.6305 120.6873 119.8145 123.8017 116.3838 117.5508 121.7294 120.7193 119.1718 119.8755 120.9527 119.1518 119.8752 120.9729 117.5934 117.6752 77.4363 80.7095 119.6028 119.2579 121.1044 87.0995 121.6497 122.8499 115.4838 127.7579 128.0111 104.2294 116.1992 111.4424 107.2418 111.5755 108.9128 109.121 108.4549 31.558 133.0262 145.5003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 11 3 3 3 9 9 9 1 1 1 10 10 10 4 4 4 5 34 4 4 5 5 31 31 29 29 34 34 14 14 34 34 14 14 29 29 28 28 34 34 15 34 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 29 29 20 20 21 21 14 14 22 22 24 24 28 28 23 24 15 15 25 25 12 12 16 16 32 35 31 31 35 35 30 33 32 32 32 36 36 38 38 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 29 29 29 29 30 30 30 30 30 30 32 32 36 36 36 37 37 37 37 37 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 9 9 11 11 11 11 11 11 11 11 11 11 11 11 40 40 31 31 31 34 34 34 34 34 34 14 14 14 14 29 29 29 29 34 34 34 34 15 15 15 15 28 28 34 34 34 34 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 29 29 29 29 20 20 20 20 23 23 23 23 28 28 23 23 23 23 40 40 40 40 31 31 32 32 32 32 36 36 37 37 37 40 40 40 40 40 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 40 40 5 31 34 5 31 34 4 31 34 4 31 34 29 37 30 30 30 12 13 12 13 12 13 15 17 15 17 16 40 16 40 11 13 11 13 14 19 14 19 18 18 11 12 11 12 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 40 12 40 16 26 16 26 19 27 19 27 13 13 18 27 18 27 9 37 9 37 11 11 33 36 33 36 37 37 38 39 40 9 29 9 29 9 -0.074 -179.9775 179.7575 -0.146 179.4143 -0.2405 -0.4215 179.9237 0.1659 -179.7991 -179.9306 0.1045 -179.6316 0.0541 0.3343 -179.9801 132.4674 -47.236 -0.3636 -74.0882 -177.3867 179.3486 105.6241 2.3256 0.4569 93.7651 177.4966 -179.2276 -85.9195 -2.1879 132.7264 3.3537 -124.661 118.9922 -1.5982 -0.7652 178.7034 -177.7387 1.7299 -108.1107 71.3579 178.4893 -0.6461 -0.4696 -179.605 0.6248 -71.6982 179.321 106.998 179.6253 0.0573 0.7772 -178.7908 -179.3655 -0.0478 -0.6837 178.6341 0.0435 -178.3109 -179.1834 0.3831 -0.6376 178.929 0.7528 -178.4712 179.7669 0.5429 0.2505 179.9877 -178.6912 1.0461 0.0128 -179.7303 179.1788 -0.5642 179.7668 -0.1689 -0.1317 179.9326 -0.2372 70.2093 179.861 -109.6925 0.1123 -179.9526 -179.6275 0.3075 -179.9767 -0.0834 -0.0273 179.866 -0.006 179.9451 0.0221 -179.87 179.7679 -0.1242 -86.1781 -0.0307 152.5811 -121.2715 70.2064 -107.6679 0.7982 -177.654 178.6322 0.18 -170.3091 11.1505 68.573 -172.3158 -53.6859 10.5387 -35.0466 -113.0453 -158.6306 128.4421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 430 A 407 A 407 694 430 80 79 1844.0655831697 40 40 40 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 -0.0346538541 0.000000 1.403668 0.000000 2.404727 1.404358 0.000000 2.758566 2.412762 1.373883 0.000000 1.374353 2.413125 2.759409 2.380233 0.000000 1.091030 2.176787 3.407415 3.849131 2.122559 0.000000 2.177315 1.090489 2.177706 3.404098 3.404542 2.528943 0.000000 3.407325 2.177425 1.091045 2.122656 3.849996 4.333052 2.529283 0.000000 3.848630 3.428197 2.180658 1.092547 3.339006 4.938275 4.343472 2.503279 0.000000 2.182176 3.429026 3.849503 3.338748 1.092669 2.504631 4.344582 4.939157 4.182072 0.000000 2.401946 2.804475 2.402242 1.383565 1.383419 3.376534 3.894963 3.377049 2.093202 2.092596 0.000000 5.100083 5.351453 4.483781 3.110677 3.939672 6.038557 6.417521 5.081701 2.638180 4.150065 2.700932 0.000000 4.478240 5.349925 5.103645 3.946055 3.104547 5.072619 6.415367 6.044157 4.161901 2.625052 2.703459 2.474190 0.000000 6.123577 6.577532 5.832476 4.464065 4.834220 6.952294 7.662064 6.485860 4.059525 4.745374 3.804180 1.421748 2.379695 0.000000 5.825231 6.575588 6.127675 4.840978 4.455744 6.474513 7.659693 6.959640 4.759455 4.043695 3.804545 2.381811 1.419255 1.475332 0.000000 6.968153 6.862607 5.680744 4.451176 5.994054 7.996482 7.829195 5.882536 3.502740 6.369997 4.636521 2.288643 4.695505 2.722595 4.175979 0.000000 7.430545 7.770404 6.888532 5.519631 6.176083 8.297567 8.839614 7.407356 4.909305 6.130300 5.062623 2.423904 3.732925 1.387105 2.595706 2.409153 0.000000 5.668137 6.853102 6.964903 5.994901 4.440838 5.864866 7.817959 7.994894 6.376872 3.487461 4.635371 4.692877 2.285286 4.171920 2.718411 6.792238 5.285484 0.000000 6.881079 7.767907 7.434493 6.183119 5.512240 7.395073 8.836227 8.304607 6.144583 4.894873 5.064298 3.734894 2.423417 2.594880 1.387417 5.288177 3.261013 2.408148 0.000000 7.796134 7.888696 6.815387 5.505909 6.670465 8.760526 8.907457 7.136471 4.674924 6.838080 5.399014 2.732160 4.720173 2.383210 3.810585 1.395700 1.397880 6.528614 4.635775 0.000000 7.547707 7.251561 5.962462 4.878272 6.707740 8.611774 8.139296 5.964445 3.825509 7.202015 5.326356 3.266675 5.723603 3.817876 5.267725 1.095386 3.404434 7.862686 6.380138 2.161471 0.000000 8.289896 8.730562 7.913594 6.540915 6.986652 9.096680 9.810321 8.471565 5.980105 6.807622 5.971752 3.430371 4.257666 2.170253 2.917768 3.407340 1.093296 5.393497 3.097263 2.170093 4.317922 0.000000 6.804865 7.882175 7.796269 6.674455 5.496913 7.120653 8.899400 8.763048 6.848917 4.660037 5.399417 4.719795 2.730265 3.807855 2.380708 6.529730 4.634347 1.396131 1.396570 5.989452 7.624696 4.486470 0.000000 5.948776 7.240255 7.542979 6.707659 4.868355 5.945027 8.125636 8.608266 7.207754 3.812474 5.325410 5.721005 3.263761 5.263806 3.813765 7.862896 6.377579 1.095448 3.402870 7.623760 8.925417 6.450837 2.161017 0.000000 7.906450 8.728843 8.294817 6.994359 6.533564 8.459463 9.807862 9.105206 6.822951 5.965563 5.973282 4.260266 3.429889 2.917737 2.171519 5.396137 3.098228 3.406715 1.093246 4.488260 6.453392 2.576204 2.169209 4.316633 0.000000 8.870671 8.916101 7.795243 6.516701 7.759041 9.844152 9.916690 8.038438 5.628402 7.926441 6.477560 3.822373 5.756086 3.385828 4.745204 2.158030 2.171413 7.450937 5.397993 1.091521 2.485410 2.517257 6.785588 8.544564 5.062763 0.000000 7.783269 8.908135 8.869983 7.762656 6.506978 8.020529 9.906789 9.845945 7.937342 5.613196 6.477649 5.756134 3.820371 4.743116 3.383966 7.452456 5.397599 2.158370 2.170398 6.786361 8.545893 5.062232 1.091468 2.484458 2.516744 7.489523 0.000000 4.409395 5.545051 5.632748 4.689470 3.135260 4.723303 6.532234 6.666949 5.142631 2.252500 3.318280 3.793360 1.338204 3.654819 2.417789 6.032325 4.955386 1.333599 2.820549 6.025637 7.053713 5.331634 2.408167 2.068061 3.913731 7.040054 3.378309 0.000000 5.634163 5.551936 4.419300 3.143736 4.687297 6.666940 6.540401 4.737393 2.266900 5.135283 3.317724 1.339467 3.795086 2.420621 3.657569 1.335105 2.820386 6.030893 4.957406 2.408189 2.069316 3.913611 6.025778 7.052430 5.333811 3.378834 7.040485 5.094050 0.000000 4.220101 4.855981 4.813783 4.174112 3.478908 4.686861 5.689795 5.624617 4.584307 3.413448 3.451967 4.241372 3.552020 4.678527 4.314637 5.954805 5.760912 4.533355 5.089094 6.331002 6.705783 6.384607 5.177632 5.041094 5.906308 7.292000 6.041921 3.715705 4.987081 0.000000 3.546642 4.082225 4.209877 3.867952 3.139835 3.964165 4.804928 4.998917 4.451396 3.291742 3.331024 4.721742 4.139273 5.397622 5.097553 6.420949 6.532205 5.185354 5.971345 6.985299 7.078485 7.248067 6.001972 5.594347 6.846546 7.971905 6.892728 4.222677 5.335568 1.089843 0.000000 4.883241 5.284222 4.875457 4.013509 4.021306 5.559276 6.185214 5.547501 4.097503 4.108780 3.506569 3.491426 3.524521 3.918060 3.927189 4.868676 4.809756 4.918351 4.820165 5.230404 5.580836 5.479512 5.259077 5.640882 5.475744 6.134678 6.159691 4.119277 4.060682 1.333691 2.098217 0.000000 4.885947 4.987614 4.365804 3.572189 4.184709 5.686330 5.843671 4.865081 3.502614 4.538683 3.461063 3.435067 4.110769 4.153399 4.497015 4.450543 4.931338 5.800714 5.552658 5.055961 4.990782 5.736045 6.135239 6.567416 6.158575 5.928319 7.083713 4.873167 3.640362 2.127115 2.448775 1.098966 0.000000 3.716214 4.243577 3.720629 2.456267 2.449525 4.571422 5.334003 4.578089 2.595096 2.583035 1.439855 1.567661 1.567235 2.408304 2.407893 3.807393 3.729194 3.802816 3.729428 4.277601 4.700120 4.576839 4.275421 4.695535 4.577516 5.368964 5.366714 2.636364 2.639680 3.414927 3.738557 3.165570 3.334780 0.000000 4.649582 5.517758 5.627046 4.953153 3.818211 4.939900 6.349441 6.519861 5.410300 3.429769 4.001643 4.701463 3.452550 4.869181 4.191545 6.559329 5.974251 3.861908 4.697144 6.748148 7.406315 6.447446 4.541123 4.236723 5.539257 7.700548 5.298452 3.292403 5.639759 1.091466 1.881966 2.115191 3.101335 3.784807 0.000000 5.939045 6.422936 5.924595 4.872321 4.888276 6.613977 7.384102 6.591110 4.766693 4.793241 4.251375 3.382305 3.433070 3.322697 3.344255 4.562841 3.990333 4.651302 4.022232 4.570728 5.374211 4.475928 4.634818 5.476025 4.485082 5.384802 5.446911 4.140189 4.051987 2.354370 3.331196 1.347229 2.072871 3.452590 2.635726 0.000000 6.899542 7.172550 6.435941 5.334328 5.878691 7.687206 8.125005 6.925377 4.944202 5.928577 4.992516 3.508077 4.341922 3.400010 3.924034 3.918044 3.594858 5.760651 4.619302 3.850480 4.586286 4.079709 5.514863 6.671150 4.812818 4.482709 6.286336 5.273929 3.784484 3.586982 4.430899 2.336217 2.464361 4.128850 4.013848 1.404373 0.000000 7.462199 7.642574 6.914828 5.948410 6.569158 8.224923 8.518441 7.312876 5.564442 6.677546 5.741510 4.492156 5.338425 4.492526 5.005636 4.672802 4.604183 6.670596 5.646423 4.690999 5.162296 5.046710 6.465643 7.514929 5.808581 5.191896 7.184905 6.186974 4.596836 3.920233 4.671777 2.717333 2.681090 5.052397 4.411772 2.079871 1.104376 0.000000 7.675787 8.038919 7.302799 6.114810 6.550183 8.442330 9.030618 7.823946 5.680747 6.475810 5.660359 3.815720 4.527556 3.291144 3.783483 4.064543 3.183706 5.719154 4.215055 3.608784 4.796288 3.397473 5.212125 6.656511 4.177270 4.095394 5.864780 5.453751 4.182586 4.372652 5.313104 3.235927 3.517631 4.589648 4.589031 2.022062 1.096929 1.791149 0.000000 6.614380 6.725963 5.822785 4.684320 5.628090 7.506395 7.682782 6.213890 4.124708 5.839103 4.552758 2.849075 4.289536 3.028136 3.905066 2.921241 3.166729 6.053885 4.838804 3.107159 3.525892 3.883482 5.860038 7.028959 5.055212 3.797748 6.725850 5.398923 2.822762 3.926531 4.608582 2.613367 2.355775 3.737899 4.529178 2.081076 1.103854 1.799108 1.785596 0.000000 C18H17BN3O(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 0 285.02309999999983 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,34,29,28,11;30,37,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,3.3/rA:40nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHN2N2C3HC3HBHOCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s13s18;s12s16;;s30;s30;s32;s11s12s13;s30;s32;s36;s37;s37;s37;/rC:-4.0843,-.846,-.3417;-4.6861,.4221,-.3352;-3.8508,1.5448,-.4538;-2.4907,1.3936,-.5751;-2.7211,-.9728,-.4624;-4.6835,-1.753,-.2488;-5.7668,.5321,-.2395;-4.2632,2.5549,-.4514;-1.7906,2.2275,-.6648;-2.1945,-1.9302,-.4646;-1.9072,.1391,-.5852;.6034,1.122,-.7468;.3562,-1.3379,-.6503;1.8756,.4885,-.7867;1.7273,-.9778,-.7187;1.572,3.1937,-.8348;3.0202,1.2685,-.8599;.8885,-3.5581,-.5503;2.6946,-1.9722,-.6995;2.8594,2.6569,-.8855;1.4324,4.28,-.8503;4.0175,.8217,-.8923;2.2584,-3.2961,-.6127;.5344,-4.5925,-.4816;3.7614,-1.7376,-.7459;3.7235,3.3212,-.9434;2.9715,-4.1222,-.5914;-.0496,-2.6105,-.5679;.4628,2.4539,-.7645;-1.0459,-.9177,2.5862;-2.1247,-.7653,2.6133;-.2337,.1363,2.4963;-.6234,1.1633,2.4614;-.4769,-.0105,-.6565;-.6504,-1.9349,2.5979;1.106,.0215,2.4117;1.8394,1.2128,2.535;1.7794,1.6196,3.56;2.8858,.9754,2.3074;1.4917,1.9793,1.8209; 0.3455104 0.2474866 0.1971611 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 429 429 429 429 429 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -959.448551532042 -959.448551532 1 0.7903 9.492514618910e+02 -5.914060519316e+03 2.161329576577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572483538 LenY= 1572298197 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. 0.7903 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12054 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.21D-14 1.00D-09 XBig12= 5.35D+02 1.66D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.21D-14 1.00D-09 XBig12= 7.01D+01 2.24D+00. 120 vectors produced by pass 2 Test12= 5.21D-14 1.00D-09 XBig12= 1.99D+00 2.59D-01. 120 vectors produced by pass 3 Test12= 5.21D-14 1.00D-09 XBig12= 4.72D-02 2.82D-02. 120 vectors produced by pass 4 Test12= 5.21D-14 1.00D-09 XBig12= 6.19D-04 3.48D-03. 120 vectors produced by pass 5 Test12= 5.21D-14 1.00D-09 XBig12= 6.14D-06 2.65D-04. 120 vectors produced by pass 6 Test12= 5.21D-14 1.00D-09 XBig12= 4.59D-08 1.81D-05. 84 vectors produced by pass 7 Test12= 5.21D-14 1.00D-09 XBig12= 3.49D-10 1.55D-06. 30 vectors produced by pass 8 Test12= 5.21D-14 1.00D-09 XBig12= 2.74D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 5.21D-14 1.00D-09 XBig12= 2.75D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 957 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.986 -8.819 275.827 -15.349 -5.018 118.375 390.013 3.777 319.781 -14.503 -7.263 141.029 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H N N C H C H B H O C H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 14 14 13 1 13 1 11 1 17 13 1 1 1 -0.04131 0.06501 -0.04110 0.05045 0.05093 0.00178 -0.00532 0.00176 -0.00417 -0.00421 -0.05226 -0.02584 -0.02499 0.00760 0.00643 -0.00978 -0.00897 -0.00889 -0.00816 0.01166 0.00038 0.00035 0.01049 0.00034 0.00032 -0.00097 -0.00088 0.01140 0.01315 0.00326 -0.00017 0.00041 0.00029 0.04142 -0.00021 -0.00069 -0.00009 0.00001 0.00001 0.00000 -46.43538 73.07946 -46.20008 56.71782 57.25071 7.95938 -23.80142 7.88586 -18.61808 -18.82832 -16.88390 -29.04541 -28.09493 8.54627 7.22574 -10.99549 -10.08242 -9.99107 -9.17472 13.10528 1.68641 1.58625 11.79667 1.51611 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0.000357 0.001433 -0.000447 -0.001878 0.000554 -0.003867 -0.000908 0.000422 0.002328 0.004533 -0.001093 -0.001228 -0.002301 -0.002238 0.002366 -0.000117 -0.000130 0.005082 -0.000008 -0.000090 -0.000226 0.000107 0.008674 0.001475 -0.002998 -0.001113 0.000113 0.001904 0.007883 -0.001907 0.000146 0.000767 0.000465 0.000330 0.001297 0.0947 0.0399 0.9947 0.5145 0.8535 -0.0832 0.8523 -0.5196 -0.0603 -0.1342 0.0588 0.0753 -18.003 7.894 10.109 -6.424 2.817 3.607 -6.005 2.633 3.372 1 C 13 0.0966 0.9943 -0.0455 0.991 -0.1003 -0.0892 0.0932 0.0365 0.995 -0.1968 -0.1819 0.3787 -26.404 -24.415 50.819 -9.422 -8.712 18.133 -8.807 -8.144 16.951 2 C 13 0.0944 0.0355 0.9949 -0.3391 0.9408 -0.0014 0.936 0.3372 -0.1008 -0.133 0.0583 0.0747 -17.847 7.825 10.022 -6.368 2.792 3.576 -5.953 2.61 3.343 3 C 13 -0.652 0.7573 0.0367 0.7527 0.6523 -0.0891 0.0914 0.0305 0.9953 -0.1506 -0.144 0.2946 -20.214 -19.319 39.533 -7.213 -6.894 14.106 -6.743 -6.444 13.187 4 C 13 0.7871 0.6077 -0.1053 -0.6098 0.7924 0.0151 0.0927 0.0523 0.9943 -0.1515 -0.1449 0.2965 -20.336 -19.445 39.781 -7.256 -6.939 14.195 -6.783 -6.486 13.27 5 C 13 0.0587 -0.0157 0.9982 0.493 0.8699 -0.0153 0.8681 -0.4929 -0.0588 -0.0047 -0.0035 0.0082 -2.501 -1.867 4.367 -0.892 -0.666 1.558 -0.834 -0.623 1.457 6 H 1 0.0972 0.9942 -0.0457 0.0903 0.0369 0.9952 0.9912 -0.1009 -0.0862 -0.0266 -3.0E-4 0.0269 -14.192 -0.143 14.335 -5.064 -0.051 5.115 -4.734 -0.048 4.782 7 H 1 0.0796 0.0743 0.9941 -0.3153 0.9479 -0.0456 0.9456 0.3098 -0.0989 -0.0047 -0.0034 0.0081 -2.501 -1.826 4.327 -0.892 -0.651 1.544 -0.834 -0.609 1.443 8 H 1 0.7777 -0.6255 -0.0631 0.0991 0.0228 0.9948 0.6208 0.7799 -0.0797 -0.0154 -0.0037 0.0191 -8.2 -1.983 10.183 -2.926 -0.707 3.634 -2.735 -0.661 3.397 9 H 1 0.8831 0.4534 -0.1206 0.1049 0.0599 0.9927 -0.4573 0.8893 -0.0053 -0.0156 -0.0035 0.0191 -8.317 -1.873 10.19 -2.968 -0.668 3.636 -2.774 -0.625 3.399 10 H 1 -0.0039 0.0447 0.999 0.9949 -0.1006 0.0084 0.1008 0.9939 -0.0441 -0.0558 0.025 0.0309 -2.154 0.963 1.19 -0.768 0.344 0.425 -0.718 0.321 0.397 11 N 14 0.0291 0.0312 0.9991 0.9988 0.0391 -0.0304 -0.04 0.9987 -0.0301 -0.017 0.0046 0.0124 -2.278 0.612 1.666 -0.813 0.218 0.594 -0.76 0.204 0.556 12 C 13 0.1464 -0.0233 0.9889 0.9642 -0.2201 -0.148 0.2211 0.9752 -0.0097 -0.0167 0.0046 0.012 -2.24 0.624 1.617 -0.799 0.222 0.577 -0.747 0.208 0.539 13 C 13 -0.2825 0.9592 -0.0109 0.9581 0.2815 -0.0535 0.0482 0.0256 0.9985 -0.0336 -0.0275 0.0611 -4.51 -3.695 8.205 -1.609 -1.318 2.928 -1.504 -1.232 2.737 14 C 13 0.4841 0.873 -0.0591 0.8746 -0.4848 0.0031 0.026 0.0531 0.9982 -0.0306 -0.0245 0.055 -4.102 -3.284 7.386 -1.464 -1.172 2.635 -1.368 -1.095 2.464 15 C 13 0.0491 0.0207 0.9986 -0.4093 0.9124 0.0012 0.9111 0.4088 -0.0533 -0.033 0.0134 0.0196 -4.427 1.799 2.627 -1.58 0.642 0.938 -1.477 0.6 0.876 16 C 13 0.0454 0.0252 0.9987 0.7262 -0.6873 -0.0157 0.686 0.726 -0.0495 -0.0299 0.0128 0.0171 -4.014 1.716 2.297 -1.432 0.612 0.82 -1.339 0.573 0.766 17 C 13 0.0351 0.0548 0.9979 0.5973 0.7994 -0.0649 0.8013 -0.5983 0.0046 -0.0298 0.012 0.0177 -3.995 1.616 2.379 -1.426 0.577 0.849 -1.333 0.539 0.793 18 C 13 0.0326 0.0548 0.998 0.8459 0.5304 -0.0567 -0.5324 0.846 -0.0291 -0.0274 0.0117 0.0158 -3.681 1.564 2.117 -1.313 0.558 0.755 -1.228 0.522 0.706 19 C 13 -0.5912 0.8065 0.0073 0.8052 0.5907 -0.051 0.0455 0.0243 0.9987 -0.0364 -0.0312 0.0676 -4.88 -4.191 9.071 -1.741 -1.495 3.237 -1.628 -1.398 3.026 20 C 13 0.0424 0.0394 0.9983 -0.4532 0.8913 -0.016 0.8904 0.4518 -0.0557 -0.0016 -0.001 0.0027 -0.873 -0.551 1.424 -0.311 -0.197 0.508 -0.291 -0.184 0.475 21 H 1 0.0662 0.0069 0.9978 -0.6864 0.7261 0.0405 0.7242 0.6876 -0.0528 -0.0016 -9.0E-4 0.0025 -0.835 -0.506 1.341 -0.298 -0.181 0.478 -0.278 -0.169 0.447 22 H 1 0.7417 0.6681 -0.0602 -0.67 0.7421 -0.0198 0.0315 0.055 0.998 -0.0329 -0.0281 0.061 -4.416 -3.765 8.181 -1.576 -1.344 2.919 -1.473 -1.256 2.729 23 C 13 0.0295 0.0292 0.9991 0.6428 0.7649 -0.0414 0.7655 -0.6434 -0.0038 -0.0015 -0.001 0.0025 -0.82 -0.516 1.337 -0.293 -0.184 0.477 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AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,34,29,28,11;30,37,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,3.3/rA:40nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHN2N2C3HC3HBHOCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s13s18;s12s16;;s30;s30;s32;s11s12s13;s30;s32;s36;s37;s37;s37;/rC:-2.8927,-3.0472,-.5819;-3.9893,-2.3839,-1.1545;-3.7993,-1.0648,-1.5972;-2.5743,-.4555,-1.4717;-1.677,-2.4168,-.4649;-2.9832,-4.0714,-.217;-4.9575,-2.8761,-1.251;-4.617,-.4997,-2.0472;-2.3675,.5684,-1.7917;-.7907,-2.8765,-.0208;-1.4981,-1.1193,-.91;.1443,1.0147,-1.1197;1.0775,-1.0339,-.0929;1.4998,1.2166,-.741;2.0519,-.0023,-.1196;-.0165,3.1631,-1.8919;2.091,2.4508,-.9671;2.5345,-2.4573,.9433;3.3097,-.2393,.4157;1.309,3.4467,-1.5593;-.6412,3.9358,-2.3529;3.1303,2.648,-.691;3.5524,-1.502,.9607;2.7129,-3.4511,1.3682;4.0872,.5293,.4192;1.7204,4.4372,-1.7621;4.5215,-1.748,1.3986;1.3222,-2.2405,.4317;-.5969,1.9796,-1.6797;-1.3142,-.6392,2.5034;-2.2789,-1.115,2.3282;-1.1198,.6205,2.1109;-1.9149,1.2018,1.6234;-.2325,-.4564,-.7305;-.5115,-1.2156,2.9669;.0593,1.2566,2.2529;.0552,2.6361,1.9899;-.5175,3.1911,2.7539;1.0984,2.9744,2.0122;-.3629,2.858,.9927; Gaussian 16 4-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C18H17BN3O)] 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 0 285.02309999999983 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,34,29,28,11;30,37,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,3.3/rA:40nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHN2N2C3HC3HBHOCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s13s18;s12s16;;s30;s30;s32;s11s12s13;s30;s32;s36;s37;s37;s37;/rC:-2.8927,-3.0472,-.5819;-3.9893,-2.3839,-1.1545;-3.7993,-1.0648,-1.5972;-2.5743,-.4555,-1.4717;-1.677,-2.4168,-.4649;-2.9832,-4.0714,-.217;-4.9575,-2.8761,-1.251;-4.617,-.4997,-2.0472;-2.3675,.5684,-1.7917;-.7907,-2.8765,-.0208;-1.4981,-1.1193,-.91;.1443,1.0147,-1.1197;1.0775,-1.0339,-.0929;1.4998,1.2166,-.741;2.0519,-.0023,-.1196;-.0165,3.1631,-1.8919;2.091,2.4508,-.9671;2.5345,-2.4573,.9433;3.3097,-.2393,.4157;1.309,3.4467,-1.5593;-.6412,3.9358,-2.3529;3.1303,2.648,-.691;3.5524,-1.502,.9607;2.7129,-3.4511,1.3682;4.0872,.5293,.4192;1.7204,4.4372,-1.7621;4.5215,-1.748,1.3986;1.3222,-2.2405,.4317;-.5969,1.9796,-1.6797;-1.3142,-.6392,2.5034;-2.2789,-1.115,2.3282;-1.1198,.6205,2.1109;-1.9149,1.2018,1.6234;-.2325,-.4564,-.7305;-.5115,-1.2156,2.9669;.0593,1.2566,2.2529;.0552,2.6361,1.9899;-.5175,3.1911,2.7539;1.0984,2.9744,2.0122;-.3629,2.858,.9927; chk=23_OMe_a.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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 14 14 12 1 12 1 11 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 2 2 0 1 0 1 3 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1083 A 951 A 951 1462 1083 80 79 1844.0655831697 40 40 40 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 -0.0346538541 0.000000 1.403668 0.000000 2.404727 1.404358 0.000000 2.758566 2.412762 1.373883 0.000000 1.374353 2.413125 2.759409 2.380233 0.000000 1.091030 2.176787 3.407415 3.849131 2.122559 0.000000 2.177315 1.090489 2.177706 3.404098 3.404542 2.528943 0.000000 3.407325 2.177425 1.091045 2.122656 3.849996 4.333052 2.529283 0.000000 3.848630 3.428197 2.180658 1.092547 3.339006 4.938275 4.343472 2.503279 0.000000 2.182176 3.429026 3.849503 3.338748 1.092669 2.504631 4.344582 4.939157 4.182072 0.000000 2.401946 2.804475 2.402242 1.383565 1.383419 3.376534 3.894963 3.377049 2.093202 2.092596 0.000000 5.100083 5.351453 4.483781 3.110677 3.939672 6.038557 6.417521 5.081701 2.638180 4.150065 2.700932 0.000000 4.478240 5.349925 5.103645 3.946055 3.104547 5.072619 6.415367 6.044157 4.161901 2.625052 2.703459 2.474190 0.000000 6.123577 6.577532 5.832476 4.464065 4.834220 6.952294 7.662064 6.485860 4.059525 4.745374 3.804180 1.421748 2.379695 0.000000 5.825231 6.575588 6.127675 4.840978 4.455744 6.474513 7.659693 6.959640 4.759455 4.043695 3.804545 2.381811 1.419255 1.475332 0.000000 6.968153 6.862607 5.680744 4.451176 5.994054 7.996482 7.829195 5.882536 3.502740 6.369997 4.636521 2.288643 4.695505 2.722595 4.175979 0.000000 7.430545 7.770404 6.888532 5.519631 6.176083 8.297567 8.839614 7.407356 4.909305 6.130300 5.062623 2.423904 3.732925 1.387105 2.595706 2.409153 0.000000 5.668137 6.853102 6.964903 5.994901 4.440838 5.864866 7.817959 7.994894 6.376872 3.487461 4.635371 4.692877 2.285286 4.171920 2.718411 6.792238 5.285484 0.000000 6.881079 7.767907 7.434493 6.183119 5.512240 7.395073 8.836227 8.304607 6.144583 4.894873 5.064298 3.734894 2.423417 2.594880 1.387417 5.288177 3.261013 2.408148 0.000000 7.796134 7.888696 6.815387 5.505909 6.670465 8.760526 8.907457 7.136471 4.674924 6.838080 5.399014 2.732160 4.720173 2.383210 3.810585 1.395700 1.397880 6.528614 4.635775 0.000000 7.547707 7.251561 5.962462 4.878272 6.707740 8.611774 8.139296 5.964445 3.825509 7.202015 5.326356 3.266675 5.723603 3.817876 5.267725 1.095386 3.404434 7.862686 6.380138 2.161471 0.000000 8.289896 8.730562 7.913594 6.540915 6.986652 9.096680 9.810321 8.471565 5.980105 6.807622 5.971752 3.430371 4.257666 2.170253 2.917768 3.407340 1.093296 5.393497 3.097263 2.170093 4.317922 0.000000 6.804865 7.882175 7.796269 6.674455 5.496913 7.120653 8.899400 8.763048 6.848917 4.660037 5.399417 4.719795 2.730265 3.807855 2.380708 6.529730 4.634347 1.396131 1.396570 5.989452 7.624696 4.486470 0.000000 5.948776 7.240255 7.542979 6.707659 4.868355 5.945027 8.125636 8.608266 7.207754 3.812474 5.325410 5.721005 3.263761 5.263806 3.813765 7.862896 6.377579 1.095448 3.402870 7.623760 8.925417 6.450837 2.161017 0.000000 7.906450 8.728843 8.294817 6.994359 6.533564 8.459463 9.807862 9.105206 6.822951 5.965563 5.973282 4.260266 3.429889 2.917737 2.171519 5.396137 3.098228 3.406715 1.093246 4.488260 6.453392 2.576204 2.169209 4.316633 0.000000 8.870671 8.916101 7.795243 6.516701 7.759041 9.844152 9.916690 8.038438 5.628402 7.926441 6.477560 3.822373 5.756086 3.385828 4.745204 2.158030 2.171413 7.450937 5.397993 1.091521 2.485410 2.517257 6.785588 8.544564 5.062763 0.000000 7.783269 8.908135 8.869983 7.762656 6.506978 8.020529 9.906789 9.845945 7.937342 5.613196 6.477649 5.756134 3.820371 4.743116 3.383966 7.452456 5.397599 2.158370 2.170398 6.786361 8.545893 5.062232 1.091468 2.484458 2.516744 7.489523 0.000000 4.409395 5.545051 5.632748 4.689470 3.135260 4.723303 6.532234 6.666949 5.142631 2.252500 3.318280 3.793360 1.338204 3.654819 2.417789 6.032325 4.955386 1.333599 2.820549 6.025637 7.053713 5.331634 2.408167 2.068061 3.913731 7.040054 3.378309 0.000000 5.634163 5.551936 4.419300 3.143736 4.687297 6.666940 6.540401 4.737393 2.266900 5.135283 3.317724 1.339467 3.795086 2.420621 3.657569 1.335105 2.820386 6.030893 4.957406 2.408189 2.069316 3.913611 6.025778 7.052430 5.333811 3.378834 7.040485 5.094050 0.000000 4.220101 4.855981 4.813783 4.174112 3.478908 4.686861 5.689795 5.624617 4.584307 3.413448 3.451967 4.241372 3.552020 4.678527 4.314637 5.954805 5.760912 4.533355 5.089094 6.331002 6.705783 6.384607 5.177632 5.041094 5.906308 7.292000 6.041921 3.715705 4.987081 0.000000 3.546642 4.082225 4.209877 3.867952 3.139835 3.964165 4.804928 4.998917 4.451396 3.291742 3.331024 4.721742 4.139273 5.397622 5.097553 6.420949 6.532205 5.185354 5.971345 6.985299 7.078485 7.248067 6.001972 5.594347 6.846546 7.971905 6.892728 4.222677 5.335568 1.089843 0.000000 4.883241 5.284222 4.875457 4.013509 4.021306 5.559276 6.185214 5.547501 4.097503 4.108780 3.506569 3.491426 3.524521 3.918060 3.927189 4.868676 4.809756 4.918351 4.820165 5.230404 5.580836 5.479512 5.259077 5.640882 5.475744 6.134678 6.159691 4.119277 4.060682 1.333691 2.098217 0.000000 4.885947 4.987614 4.365804 3.572189 4.184709 5.686330 5.843671 4.865081 3.502614 4.538683 3.461063 3.435067 4.110769 4.153399 4.497015 4.450543 4.931338 5.800714 5.552658 5.055961 4.990782 5.736045 6.135239 6.567416 6.158575 5.928319 7.083713 4.873167 3.640362 2.127115 2.448775 1.098966 0.000000 3.716214 4.243577 3.720629 2.456267 2.449525 4.571422 5.334003 4.578089 2.595096 2.583035 1.439855 1.567661 1.567235 2.408304 2.407893 3.807393 3.729194 3.802816 3.729428 4.277601 4.700120 4.576839 4.275421 4.695535 4.577516 5.368964 5.366714 2.636364 2.639680 3.414927 3.738557 3.165570 3.334780 0.000000 4.649582 5.517758 5.627046 4.953153 3.818211 4.939900 6.349441 6.519861 5.410300 3.429769 4.001643 4.701463 3.452550 4.869181 4.191545 6.559329 5.974251 3.861908 4.697144 6.748148 7.406315 6.447446 4.541123 4.236723 5.539257 7.700548 5.298452 3.292403 5.639759 1.091466 1.881966 2.115191 3.101335 3.784807 0.000000 5.939045 6.422936 5.924595 4.872321 4.888276 6.613977 7.384102 6.591110 4.766693 4.793241 4.251375 3.382305 3.433070 3.322697 3.344255 4.562841 3.990333 4.651302 4.022232 4.570728 5.374211 4.475928 4.634818 5.476025 4.485082 5.384802 5.446911 4.140189 4.051987 2.354370 3.331196 1.347229 2.072871 3.452590 2.635726 0.000000 6.899542 7.172550 6.435941 5.334328 5.878691 7.687206 8.125005 6.925377 4.944202 5.928577 4.992516 3.508077 4.341922 3.400010 3.924034 3.918044 3.594858 5.760651 4.619302 3.850480 4.586286 4.079709 5.514863 6.671150 4.812818 4.482709 6.286336 5.273929 3.784484 3.586982 4.430899 2.336217 2.464361 4.128850 4.013848 1.404373 0.000000 7.462199 7.642574 6.914828 5.948410 6.569158 8.224923 8.518441 7.312876 5.564442 6.677546 5.741510 4.492156 5.338425 4.492526 5.005636 4.672802 4.604183 6.670596 5.646423 4.690999 5.162296 5.046710 6.465643 7.514929 5.808581 5.191896 7.184905 6.186974 4.596836 3.920233 4.671777 2.717333 2.681090 5.052397 4.411772 2.079871 1.104376 0.000000 7.675787 8.038919 7.302799 6.114810 6.550183 8.442330 9.030618 7.823946 5.680747 6.475810 5.660359 3.815720 4.527556 3.291144 3.783483 4.064543 3.183706 5.719154 4.215055 3.608784 4.796288 3.397473 5.212125 6.656511 4.177270 4.095394 5.864780 5.453751 4.182586 4.372652 5.313104 3.235927 3.517631 4.589648 4.589031 2.022062 1.096929 1.791149 0.000000 6.614380 6.725963 5.822785 4.684320 5.628090 7.506395 7.682782 6.213890 4.124708 5.839103 4.552758 2.849075 4.289536 3.028136 3.905066 2.921241 3.166729 6.053885 4.838804 3.107159 3.525892 3.883482 5.860038 7.028959 5.055212 3.797748 6.725850 5.398923 2.822762 3.926531 4.608582 2.613367 2.355775 3.737899 4.529178 2.081076 1.103854 1.799108 1.785596 0.000000 C18H17BN3O(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 0 285.02309999999983 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,34,29,28,11;30,37,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,3.3/rA:40nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHN2N2C3HC3HBHOCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s13s18;s12s16;;s30;s30;s32;s11s12s13;s30;s32;s36;s37;s37;s37;/rC:-4.0843,-.846,-.3417;-4.6861,.4221,-.3352;-3.8508,1.5448,-.4538;-2.4907,1.3936,-.5751;-2.7211,-.9728,-.4624;-4.6835,-1.753,-.2488;-5.7668,.5321,-.2395;-4.2632,2.5549,-.4514;-1.7906,2.2275,-.6648;-2.1945,-1.9302,-.4646;-1.9072,.1391,-.5852;.6034,1.122,-.7468;.3562,-1.3379,-.6503;1.8756,.4885,-.7867;1.7273,-.9778,-.7187;1.572,3.1937,-.8348;3.0202,1.2685,-.8599;.8885,-3.5581,-.5503;2.6946,-1.9722,-.6995;2.8594,2.6569,-.8855;1.4324,4.28,-.8503;4.0175,.8217,-.8923;2.2584,-3.2961,-.6127;.5344,-4.5925,-.4816;3.7614,-1.7376,-.7459;3.7235,3.3212,-.9434;2.9715,-4.1222,-.5914;-.0496,-2.6105,-.5679;.4628,2.4539,-.7645;-1.0459,-.9177,2.5862;-2.1247,-.7653,2.6133;-.2337,.1363,2.4963;-.6234,1.1633,2.4614;-.4769,-.0105,-.6565;-.6504,-1.9349,2.5979;1.106,.0215,2.4117;1.8394,1.2128,2.535;1.7794,1.6196,3.56;2.8858,.9754,2.3074;1.4917,1.9793,1.8209; 0.3455104 0.2474866 0.1971611 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1076 1076 1076 1076 1076 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -959.988218655110 -960.227831074905 -0.239612419796 -960.475040724696 -0.247209649791 -960.475316069025 -0.000275344329 -960.475363577714 -0.000047508689 -960.475375734967 -0.000012157253 -960.475376529045 -0.000000794078 -960.475376747900 -0.000000218855 -960.475376848118 -0.000000100218 -960.475376913417 -0.000000065299 -960.475376959098 -0.000000045682 -960.475376971793 -0.000000012695 -960.475376974556 -0.000000002763 -960.475376975191 -0.000000000634 -960.475376975422 -0.000000000231 -960.475376975511 -0.000000000089 -960.475376976 16 0.7890 9.553319562856e+02 -5.922172649561e+03 2.162334386985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570495096 LenY= 1569321124 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. 0.7890 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H N N C H C H B H O C H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 14 14 13 1 13 1 11 1 17 13 1 1 1 -0.02169 0.02327 -0.02161 0.01752 0.01776 0.00170 -0.00523 0.00168 -0.00407 -0.00413 -0.03337 -0.01767 -0.01710 0.00143 0.00101 -0.00520 -0.00469 -0.00478 -0.00431 0.00418 0.00037 0.00034 0.00381 0.00033 0.00031 -0.00096 -0.00087 0.00323 0.00394 0.00126 -0.00018 0.00097 0.00026 0.01118 -0.00022 -0.00051 -0.00007 0.00001 0.00000 -0.00000 -24.38023 26.15524 -24.28948 19.70006 19.97024 7.57866 -23.36752 7.49185 -18.19675 -18.44318 -10.78296 -19.86502 -19.22529 1.60739 1.13564 -5.84351 -5.27249 -5.37243 -4.84291 4.69629 1.64892 1.51680 4.27913 1.49274 1.39066 -4.27808 -3.89589 1.04387 1.27371 1.42102 -0.79213 1.08667 1.15944 16.04212 -0.96709 0.30828 -0.07613 0.02424 0.00900 -0.00736 -8.69947 9.33284 -8.66709 7.02947 7.12588 2.70425 -8.33811 2.67328 -6.49305 -6.58098 -3.84763 -7.08833 -6.86006 0.57356 0.40522 -2.08511 -1.88135 -1.91702 -1.72807 1.67575 0.58838 0.54123 1.52690 0.53265 0.49622 -1.52653 -1.39015 0.37248 0.45449 0.50706 -0.28265 0.38775 0.41372 5.72423 -0.34508 0.11000 -0.02716 0.00865 0.00321 -0.00263 -8.13237 8.72445 -8.10210 6.57123 6.66135 2.52797 -7.79457 2.49901 -6.06978 -6.15198 -3.59681 -6.62626 -6.41287 0.53617 0.37881 -1.94918 -1.75871 -1.79205 -1.61542 1.56651 0.55002 0.50595 1.42736 0.49792 0.46387 -1.42701 -1.29953 0.34820 0.42486 0.47400 -0.26422 0.36247 0.38675 5.35107 -0.32259 0.10283 -0.02539 0.00808 0.00300 -0.00246 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 0.069218 -0.183587 0.070866 -0.146293 -0.148491 0.005361 0.024866 0.006896 -0.002162 -0.008297 0.026571 0.004510 0.004681 -0.028442 -0.026690 0.018618 0.014878 0.016001 0.013094 -0.034310 0.001919 0.000951 -0.032273 0.001119 0.000291 0.001518 -0.000568 -0.054841 -0.059270 -0.009747 -0.000372 0.002162 -0.001344 -0.103309 -0.001872 0.003013 0.000067 -0.000120 0.000361 0.000198 0.063694 -0.201136 0.060588 -0.150137 -0.149339 -0.000436 -0.026401 -0.002051 0.004845 0.011033 0.032227 0.013094 0.012475 -0.033664 -0.029719 0.014792 0.015208 0.014338 0.014795 -0.035928 -0.000215 0.000693 -0.031614 0.000498 0.001305 -0.001382 0.000793 -0.049910 -0.057598 -0.011317 -0.003383 0.001416 -0.001656 -0.105789 0.000157 0.000008 -0.001017 -0.000577 -0.000731 -0.000593 -0.132912 0.384723 -0.131454 0.296430 0.297830 -0.004926 0.001535 -0.004846 -0.002683 -0.002736 -0.058798 -0.017604 -0.017156 0.062106 0.056408 -0.033411 -0.030086 -0.030339 -0.027889 0.070238 -0.001704 -0.001644 0.063887 -0.001617 -0.001596 -0.000136 -0.000225 0.104752 0.116868 0.021064 0.003755 -0.003578 0.003000 0.209097 0.001715 -0.003021 0.000950 0.000697 0.000370 0.000396 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 -0.007791 0.000670 0.004398 0.004189 -0.000563 -0.004867 -0.005159 0.003256 0.016344 -0.013812 0.000611 -0.000378 0.001888 0.001744 -0.002438 0.002161 0.002039 -0.002702 -0.001864 0.002439 0.001448 0.001718 -0.002138 -0.001668 -0.001587 0.005155 -0.004901 -0.001871 0.003181 0.000266 -0.000460 0.000717 0.000493 0.000182 -0.001310 -0.000476 0.000598 0.000305 0.000397 0.001126 -0.019135 0.053803 -0.019550 0.041018 0.042159 -0.000694 -0.001942 -0.001197 -0.000454 0.001442 -0.000453 -0.000499 -0.003046 0.004386 0.002270 -0.002643 -0.002099 -0.001498 -0.001235 0.004665 -0.000215 -0.000184 0.003131 -0.000036 -0.000009 -0.000195 0.000248 0.007497 0.011612 -0.003082 0.000265 0.001512 0.000952 0.013257 0.000604 0.002535 0.001315 0.000797 0.001285 0.001368 -0.007246 0.021612 -0.007347 0.013660 0.023704 0.000318 0.001502 -0.000454 -0.001795 0.000597 -0.003865 -0.000834 0.000161 0.002483 0.004657 -0.001108 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0.0688 0.0039 0.9976 0.4916 0.87 -0.0373 0.8681 -0.493 -0.058 -0.005 -0.0032 0.0082 -2.653 -1.707 4.36 -0.947 -0.609 1.556 -0.885 -0.569 1.454 6 H 1 0.0972 0.9942 -0.0457 0.0905 0.0369 0.9952 0.9911 -0.1009 -0.0864 -0.027 0.0014 0.0256 -14.392 0.754 13.638 -5.136 0.269 4.866 -4.801 0.252 4.549 7 H 1 0.0834 0.0614 0.9946 -0.3128 0.9493 -0.0324 0.9462 0.3084 -0.0984 -0.005 -0.0031 0.0081 -2.654 -1.658 4.312 -0.947 -0.592 1.539 -0.885 -0.553 1.438 8 H 1 0.7743 -0.6299 -0.0612 0.0981 0.024 0.9949 0.6252 0.7763 -0.0804 -0.0154 -0.0028 0.0182 -8.228 -1.479 9.707 -2.936 -0.528 3.464 -2.745 -0.493 3.238 9 H 1 0.8808 0.4582 -0.1193 0.1028 0.0609 0.9928 -0.4621 0.8868 -0.0065 -0.0157 -0.0026 0.0182 -8.364 -1.361 9.725 -2.984 -0.486 3.47 -2.79 -0.454 3.244 10 H 1 0.005 0.0423 0.9991 0.9943 -0.1065 -5.0E-4 0.1064 0.9934 -0.0426 -0.059 0.0265 0.0325 -2.274 1.022 1.252 -0.811 0.365 0.447 -0.759 0.341 0.418 11 N 14 0.023 0.0274 0.9994 0.9988 0.0416 -0.0241 -0.0422 0.9988 -0.0264 -0.0176 0.0045 0.0131 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5.40313 5.40953 5.41787 5.43091 5.44035 5.45526 5.46117 5.47442 5.47958 5.48404 5.48536 5.48681 5.49735 5.51323 5.55422 5.56658 5.57574 5.57842 5.59767 5.60977 5.62167 5.62701 5.64469 5.66644 5.69183 5.70811 5.71802 5.74143 5.76008 5.77988 5.80304 5.80779 5.81529 5.82428 5.87404 5.88688 5.93192 5.94210 5.99986 6.02441 6.02852 6.05109 6.06393 6.08148 6.12199 6.16765 6.17003 6.17411 6.19633 6.20263 6.24366 6.27214 6.29120 6.34163 6.63791 6.64019 6.82440 6.85496 6.89805 6.91584 6.94856 7.08938 7.39333 7.57821 16.12472 23.07842 23.10610 23.18687 23.21114 23.22197 23.23085 23.27249 23.27887 23.30741 23.39166 23.48569 23.49559 23.56050 23.66691 23.72865 23.74366 23.87043 23.93446 32.80011 32.94578 33.14612 44.45126 2-A. 0.5355 1.1845 0.2272 1.3196 -107.8952 -124.3569 -141.9278 0.1449 -0.7198 3.0862 16.8315 0.3697 -17.2012 0.1449 -0.7198 3.0862 -15.9656 -6.9419 12.9177 17.1109 7.6174 -0.2973 9.8381 12.8653 7.0026 5.1048 -3817.8655 -2576.0754 -1492.5177 -4.6418 -13.0744 -20.5780 -13.7737 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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) GINC-NODO02 NSF 2024-07-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-960.475377 S2=0.789003 S2-1=0. 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