Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 72 73 380 (5D, 7F) def2SVP 114 114 C1[X(C15H20BN2O2)] C1[X(C15H20BN2O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 250.98369999999994 0 2 AuxInfo=1/0/N:19,33,27,22,17,13,15,11,12,3,2,10,24,1,37,8,6,7,26,25,40/E:(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.5,20.3,21.2/rA:40nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HC3O3OCHHHHHCHHHC5HHH2/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s22;s24;s24;s26;s27;s27;s27;s15;s17;s6;s33;s33;s33;s7s25;s37;s37;s25s37;/rC:2.6488,.4029,-.1014;3.1831,-1.7948,-.2709;4.3464,-1.115,-.1043;2.9973,-2.8578,-.3879;5.3716,-1.4678,-.0553;4.0087,.2181,-.0026;2.1635,-.8697,-.2752;1.9333,1.7355,.0233;2.6221,2.6761,.373;.3977,1.9186,-.207;-.3115,2.92,.4927;-.3633,1.1093,-1.0798;-1.6901,3.0719,.3704;.2415,3.5852,1.1622;-1.7418,1.2609,-1.2146;.1374,.3455,-1.6812;-2.4171,2.2354,-.4794;-2.2046,3.8504,.9399;-4.0107,-1.8845,-.34;-4.2203,-1.2705,.5388;-4.8539,-2.2035,-.9568;-2.7609,-2.2259,-.6548;-2.5254,-2.8257,-1.5368;-1.5698,-1.8051,.1233;-.4363,-2.0365,-.2464;-1.8658,-1.1717,1.245;-.7879,-.6743,2.0287;-.058,-1.4703,2.2337;-.2932,.1582,1.5095;-1.2333,-.3166,2.9627;-2.2953,.6132,-1.8998;-3.499,2.3519,-.5781;4.9396,1.3412,.1789;4.8203,2.0369,-.6252;4.7317,1.8303,1.1076;5.9445,.9738,.1865;.74,-1.2363,-.2888;.2164,-.6605,.4456;.3298,-1.0376,-1.2568;.6378,-2.2776,-.0649; /usr/local/CompChem/Gaussian/g16/g16 Output=48_COOMe_a.log chk=48_COOMe_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 1 1 14 14 11 1 12 12 12 12 1 12 1 12 1 12 1 1 12 1 12 16 16 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 1 0 1 1 0 1 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 3 6 7 8 8 10 10 11 11 12 12 13 13 15 15 17 19 19 19 22 22 24 24 25 25 26 27 27 27 33 33 33 37 37 37 6 7 8 3 4 7 5 6 33 37 9 10 11 12 13 14 15 16 17 18 17 31 32 20 21 22 23 24 25 26 37 40 27 28 29 30 34 35 36 38 39 40 1.376 1.373 1.5176 1.3577 1.0854 1.3767 1.0853 1.3789 1.47 1.47 1.2172 1.5636 1.4125 1.4128 1.3924 1.0938 1.3933 1.0936 1.3965 1.0932 1.3951 1.0933 1.0926 1.0924 1.0923 1.3333 1.0923 1.4836 1.2145 1.3217 1.4234 1.1157 1.4225 1.0993 1.0987 1.0948 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 9 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 20 20 21 19 19 23 22 22 25 24 24 24 26 26 26 28 28 29 6 6 6 34 34 35 7 7 7 7 25 25 38 38 39 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 24 24 25 25 26 27 27 27 27 27 27 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 7 8 8 4 7 7 5 6 6 3 33 33 2 37 37 9 10 10 11 12 12 13 14 14 15 16 16 17 18 18 17 31 31 15 32 32 21 22 22 23 24 24 25 26 26 37 40 27 28 29 30 29 30 30 34 35 36 35 36 36 25 38 39 40 38 39 39 40 40 103.5245 125.3102 131.1194 130.5603 107.3663 122.0734 130.7053 106.4552 122.8387 111.5076 122.1488 126.3423 111.1436 125.0687 123.3374 115.8123 123.6253 120.5009 120.2064 123.569 116.2151 122.0649 118.7218 119.2067 122.0299 119.556 118.4102 120.2377 119.8607 119.9014 120.261 119.8058 119.9332 119.1457 120.4389 120.4097 118.0511 120.9152 121.032 122.2296 123.7855 113.9651 122.3808 113.6562 123.9615 132.3203 152.8905 117.7407 110.649 110.2291 106.0198 109.7431 110.3391 109.8027 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 160.0948 109.4712 109.4712 109.4712 82.9736 79.3036 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 1 2 2 2 2 1 1 9 9 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 31 31 20 20 21 21 19 19 23 23 22 22 26 26 22 25 24 24 24 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 22 22 22 22 24 24 24 24 24 24 25 25 25 26 26 26 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 33 33 33 33 33 33 37 37 37 37 37 37 37 37 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 24 24 24 24 25 25 25 25 26 26 37 37 37 27 27 27 3 33 3 33 2 37 2 37 9 10 9 10 5 6 5 6 1 37 1 37 1 33 1 33 34 35 36 34 35 36 25 38 39 40 25 38 39 40 11 12 11 12 13 14 13 14 15 16 15 16 17 18 17 18 17 31 17 31 15 32 15 32 13 32 13 32 23 24 23 24 25 26 25 26 37 40 37 40 27 27 7 38 39 28 29 30 -0.3127 179.2936 177.4507 -2.943 0.516 173.0054 -177.0612 -4.5717 -7.8453 175.0006 169.2676 -7.8865 0.5432 -179.7733 -179.3657 0.3179 -0.5383 -173.1813 179.5435 6.9005 -0.0001 -179.5863 179.7144 0.1282 -57.498 62.502 -177.498 122.0472 -117.9527 2.0473 -164.9972 -38.462 81.5381 -158.4619 6.6121 133.1474 -106.8526 13.1474 149.6936 -29.1411 -27.3329 153.8324 -176.5792 2.478 2.3386 -178.6042 176.9813 -3.7494 -1.8963 177.3731 -1.0255 179.13 179.9217 0.0772 0.1394 -179.8931 -179.138 0.8294 -0.8426 -179.981 179.0018 -0.1366 1.2746 -179.5868 -178.6928 0.4458 -179.0243 -0.7393 0.4875 178.7726 -173.7406 6.685 4.6719 -174.9025 135.6816 -146.3152 -44.7884 33.2149 -177.1395 3.2937 151.0951 20.8485 -90.5637 -52.7261 68.8477 -172.3724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 400 A 380 A 640 400 1584.6576654066 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 81 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00092 0.00230 0.00245 0.00286 0.00417 0.00520 0.00742 0.01104 0.01233 0.01335 0.01346 0.01595 0.01738 0.01939 0.02028 0.02045 0.02119 0.02136 0.02149 0.02163 0.02170 0.02171 0.02206 0.02290 0.02345 0.02444 0.02943 0.03000 0.03174 0.03240 0.03960 0.05329 0.06147 0.06427 0.07383 0.07497 0.07911 0.10205 0.10518 0.11460 0.12752 0.15449 0.15813 0.15991 0.15997 0.15998 0.16000 0.16002 0.16003 0.16008 0.16014 0.16024 0.16065 0.16104 0.16183 0.16452 0.16757 0.17407 0.19526 0.21042 0.22001 0.22051 0.22480 0.23206 0.23399 0.23530 0.23817 0.24897 0.25033 0.25423 0.26876 0.27130 0.30763 0.32527 0.33680 0.33828 0.34333 0.34377 0.34432 0.34440 0.34464 0.34514 0.34546 0.34548 0.34681 0.34815 0.35308 0.35363 0.35382 0.35583 0.36618 0.37215 0.37226 0.37478 0.37759 0.38889 0.40954 0.41287 0.41609 0.43423 0.44181 0.44856 0.45349 0.46325 0.46778 0.47121 0.49782 0.50876 0.52252 0.58890 0.69801 0.98412 1.96732 -4.24991123e-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 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 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 2.60879 2.60797 2.88077 2.56201 2.05216 2.60589 2.05235 2.60252 2.72586 2.73525 2.29613 2.96251 2.66880 2.66747 2.63154 2.06686 2.63361 2.06728 2.63938 2.06586 2.63722 2.06604 2.06501 2.06439 2.06451 2.51928 2.06473 2.81035 2.28275 2.51477 5.66030 4.94343 2.68762 2.07869 2.07582 2.06826 2.07795 2.07892 2.07348 2.07238 2.07555 2.07054 1.82330 2.17962 2.27932 2.27570 1.87839 2.12899 2.27631 1.87234 2.13452 1.92789 2.16731 2.18779 1.92281 2.18749 2.15875 2.02501 2.19432 2.06263 2.10368 2.14816 2.02812 2.13096 2.07300 2.07921 2.13156 2.07863 2.07237 2.09818 2.09195 2.09301 2.09749 2.09168 2.09389 2.07990 2.10199 2.10123 2.05936 2.11076 2.11307 2.12947 2.16824 1.98547 2.14739 1.97534 2.16046 2.36569 2.55621 2.04651 1.94179 1.93707 1.85596 1.89815 1.90567 1.92495 1.92304 1.93738 1.90239 1.88656 1.90846 1.90575 2.88868 1.90972 1.96292 1.91432 1.19516 1.41882 1.88481 1.89179 1.89881 0.00761 3.12844 3.10674 -0.05562 -0.00840 2.95817 -3.10412 -0.13755 -0.32635 2.76085 2.76108 -0.43490 0.02089 -3.12729 -3.13629 -0.00129 0.00621 -2.96381 3.13381 0.16378 -0.00407 -3.12460 3.13158 0.01106 -0.90046 1.18878 -2.99468 2.21727 -1.97667 0.12305 -1.93819 -0.55914 1.53548 -2.63219 1.00567 2.38472 -1.80385 0.31167 2.63529 -0.59584 -0.56175 2.49030 3.07757 -0.05798 0.01958 -3.11597 -3.07135 0.03151 -0.01570 3.08715 -0.01173 3.13934 3.12380 -0.00831 0.00396 3.12921 -3.09903 0.02622 -0.00102 -3.12996 3.13108 0.00214 0.00481 3.13376 -3.12042 0.00853 3.14022 0.00141 -0.00042 -3.13924 3.13174 -0.01242 -0.00728 3.13174 -2.24936 -1.73889 0.89508 1.40555 -3.14158 -0.00259 1.52306 0.05005 -1.92824 -1.22642 0.88975 2.98358 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 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0.00006 -0.00001 0.00007 -0.00018 -0.00018 -0.00020 -0.00027 -0.00027 -0.00029 -0.00010 -0.00007 -0.00006 -0.00005 -0.00014 -0.00011 -0.00010 -0.00008 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00003 -0.00017 -0.00018 -0.00013 -0.00014 -0.00021 -0.00043 -0.00020 -0.00041 -0.00002 -0.00003 0.00047 0.00044 0.00044 -0.00011 -0.00011 -0.00010 -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 0.00000 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 0.00063 0.00087 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00007 0.00004 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00036 -0.00041 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00037 0.00001 0.00002 -0.00004 0.00025 -0.00044 -0.00000 0.00000 0.00001 0.00003 -0.00008 0.00010 -0.00001 -0.00002 -0.00011 -0.00011 -0.00019 -0.00009 -0.00012 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00009 -0.00001 0.00007 -0.00003 0.00009 -0.00001 0.00011 -0.00018 -0.00019 -0.00020 -0.00031 -0.00032 -0.00033 -0.00109 -0.00019 -0.00018 -0.00018 -0.00118 -0.00029 -0.00027 -0.00028 -0.00002 -0.00003 -0.00005 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00004 -0.00022 -0.00023 -0.00017 -0.00018 0.00021 -0.00004 0.00022 -0.00003 0.00001 -0.00000 0.00087 0.00014 0.00001 0.00012 0.00012 0.00012 2.60879 2.60796 2.88077 2.56201 2.05216 2.60589 2.05235 2.60252 2.72586 2.73525 2.29613 2.96250 2.66880 2.66747 2.63154 2.06686 2.63361 2.06728 2.63938 2.06586 2.63721 2.06604 2.06501 2.06438 2.06451 2.51928 2.06473 2.81035 2.28275 2.51477 5.66093 4.94430 2.68761 2.07868 2.07582 2.06825 2.07795 2.07891 2.07348 2.07239 2.07555 2.07058 1.82331 2.17964 2.27930 2.27570 1.87839 2.12899 2.27631 1.87234 2.13451 1.92789 2.16729 2.18780 1.92281 2.18749 2.15875 2.02503 2.19425 2.06268 2.10369 2.14814 2.02812 2.13096 2.07300 2.07921 2.13156 2.07863 2.07236 2.09818 2.09195 2.09302 2.09749 2.09168 2.09389 2.07990 2.10199 2.10122 2.05936 2.11076 2.11306 2.12947 2.16825 1.98546 2.14738 1.97534 2.16046 2.36534 2.55580 2.04650 1.94180 1.93706 1.85596 1.89815 1.90567 1.92495 1.92305 1.93737 1.90239 1.88656 1.90847 1.90575 2.88905 1.90973 1.96293 1.91428 1.19541 1.41838 1.88481 1.89180 1.89882 0.00765 3.12835 3.10685 -0.05563 -0.00842 2.95806 -3.10422 -0.13774 -0.32645 2.76072 2.76108 -0.43493 0.02090 -3.12726 -3.13630 -0.00128 0.00622 -2.96372 3.13380 0.16385 -0.00410 -3.12451 3.13158 0.01117 -0.90065 1.18860 -2.99488 2.21696 -1.97699 0.12272 -1.93928 -0.55934 1.53530 -2.63237 1.00449 2.38444 -1.80412 0.31140 2.63527 -0.59587 -0.56181 2.49024 3.07757 -0.05798 0.01959 -3.11596 -3.07135 0.03149 -0.01571 3.08713 -0.01173 3.13935 3.12380 -0.00831 0.00396 3.12921 -3.09901 0.02624 -0.00102 -3.12997 3.13107 0.00213 0.00481 3.13376 -3.12042 0.00853 3.14022 0.00145 -0.00043 -3.13920 3.13152 -0.01266 -0.00745 3.13156 -2.24915 -1.73894 0.89530 1.40551 -3.14158 -0.00259 1.52393 0.05019 -1.92823 -1.22630 0.88988 2.98371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001263 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.090546e-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 1 1 1 2 2 2 3 3 6 7 8 8 10 10 11 11 12 12 13 13 15 15 17 19 19 19 22 22 24 24 25 25 26 27 27 27 33 33 33 37 37 37 6 7 8 3 4 7 5 6 33 37 9 10 11 12 13 14 15 16 17 18 17 31 32 20 21 22 23 24 25 26 37 40 27 28 29 30 34 35 36 38 39 40 1.3805 1.3801 1.5244 1.3558 1.086 1.379 1.0861 1.3772 1.4425 1.4474 1.2151 1.5677 1.4123 1.4116 1.3926 1.0937 1.3936 1.094 1.3967 1.0932 1.3956 1.0933 1.0928 1.0924 1.0925 1.3331 1.0926 1.4872 1.208 1.3308 2.9953 2.6159 1.4222 1.1 1.0985 1.0945 1.0996 1.1001 1.0972 1.0967 1.0983 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 9 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 20 20 21 19 19 23 22 22 25 24 24 24 26 26 26 28 28 29 6 6 6 34 34 35 7 7 7 7 25 25 38 38 39 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 24 24 25 25 26 27 27 27 27 27 27 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 7 8 8 4 7 7 5 6 6 3 33 33 2 37 37 9 10 10 11 12 12 13 14 14 15 16 16 17 18 18 17 31 31 15 32 32 21 22 22 23 24 24 25 26 26 37 40 27 28 29 30 29 30 30 34 35 36 35 36 36 25 38 39 40 38 39 39 40 40 104.4675 124.8828 130.5956 130.388 107.6239 121.9821 130.4228 107.2774 122.2987 110.4598 124.1775 125.351 110.1691 125.334 123.6875 116.0244 125.7253 118.1801 120.5321 123.0803 116.2029 122.095 118.7743 119.1297 122.1295 119.0965 118.7378 120.2169 119.8599 119.9209 120.1774 119.8447 119.9713 119.1696 120.4351 120.3913 117.9928 120.9374 121.0697 122.0099 124.2311 113.7589 123.0361 113.1785 123.7851 135.5443 146.4598 117.2563 111.2567 110.9859 106.3384 108.7561 109.1867 110.2914 110.1821 111.0038 108.9989 108.0921 109.3467 109.1916 165.5093 109.4186 112.4668 109.6824 68.4777 81.2924 107.9919 108.3919 108.7938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 6 6 8 8 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 1 2 2 2 2 1 1 9 9 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 31 31 20 20 21 21 19 19 23 23 22 22 26 26 22 25 24 24 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 22 22 22 22 24 24 24 24 24 24 25 25 25 26 26 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 33 33 33 33 33 33 37 37 37 37 37 37 37 37 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 24 24 24 24 25 25 25 25 26 26 37 37 37 27 27 3 33 3 33 2 37 2 37 9 10 9 10 5 6 5 6 1 37 1 37 1 33 1 33 34 35 36 34 35 36 25 38 39 40 25 38 39 40 11 12 11 12 13 14 13 14 15 16 15 16 17 18 17 18 17 31 17 31 15 32 15 32 13 32 13 32 23 24 23 24 25 26 25 26 37 40 37 40 27 27 7 38 39 28 29 0.4363 179.2462 178.0033 -3.1867 -0.4813 169.4905 -177.8528 -7.881 -18.6987 158.1849 158.1983 -24.9182 1.1972 -179.1805 -179.6961 -0.0738 0.356 -169.814 179.5538 9.3838 -0.2332 -179.0261 179.4266 0.6337 -51.5927 68.1122 -171.5826 127.0402 -113.2549 7.0503 -111.0503 -32.0364 87.9763 -150.8135 57.6206 136.6345 -103.3527 17.8575 150.991 -34.139 -32.1861 142.6838 176.3317 -3.322 1.1216 -178.532 -175.9752 1.8052 -0.8995 176.8809 -0.672 179.8712 178.9805 -0.4763 0.2268 179.2904 -177.5613 1.5023 -0.0585 -179.3336 179.3979 0.1228 0.2756 179.551 -178.7868 0.4887 179.9215 0.0805 -0.024 -179.8649 179.4356 -0.7119 -0.417 179.4355 -128.8789 -99.6312 51.2843 80.5319 -179.9994 -0.1482 87.2648 2.8675 -110.4799 -70.2687 50.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0351401830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.98369999999994 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AuxInfo=1/0/N:33,37,17,13,15,11,12,3,2,10,1,8,6,7;19,27,22,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(13,14);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HC3O1OCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s22;s24;s24;s26;s27;s27;s27;s15;s17;s6;s33;s33;s33;s7;s37;s37;s37;/rC:2.6398,-.5146,.2259;2.6367,-2.5354,-.7914;3.8623,-2.3646,-.2374;2.2293,-3.3695,-1.3549;4.733,-3.0138,-.24;3.8625,-1.1358,.3844;1.8895,-1.4121,-.5063;2.2666,.8396,.8183;2.958,1.2275,1.7391;1.1282,1.7837,.2984;.4579,2.655,1.185;.7848,1.8977,-1.066;-.5052,3.56,.7462;.7095,2.6193,2.2489;-.1743,2.8033,-1.5157;1.3121,1.2819,-1.8005;-.8286,3.6396,-.6102;-1.003,4.2162,1.4649;-5.4779,-1.9202,1.1995;-5.6262,-.8732,1.4737;-6.1962,-2.6544,1.5718;-4.4505,-2.2895,.4344;-4.2849,-3.3315,.1507;-3.4314,-1.3517,-.1074;-2.5027,-1.7115,-.791;-3.6508,-.0846,.2352;-2.7265,.8874,-.2375;-1.7527,.789,.2645;-2.5762,.7929,-1.3216;-3.1576,1.8644,.0021;-.403,2.8684,-2.5829;-1.576,4.356,-.9599;4.9826,-.5538,1.0825;5.187,.4555,.697;4.7765,-.4727,2.1601;5.8659,-1.1868,.9309;.4656,-1.3127,-.7466;-.0173,-.8364,.1151;.2311,-.717,-1.6391;.0413,-2.3154,-.8701; 0.3967225 0.1974125 0.1457564 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= 399 399 399 399 399 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= 398 398 398 398 398 MxSgAt= 40 MxSgA2= 40. 1 0.7684 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 H H N N B H C C C C H C H C H C H H C H C O O C H H H H H C H H H C H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 1 13 1 1 13 1 13 17 17 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.04201 -0.00912 0.00307 -0.00005 -0.00086 0.04753 0.06205 0.05089 -0.00710 -0.04097 0.02725 0.02872 -0.01551 -0.00159 -0.01600 -0.00166 0.02241 0.00074 0.00032 -0.00004 -0.00005 -0.00101 0.00002 0.00107 -0.00770 0.00025 0.00379 0.00013 -0.00004 0.00013 0.00076 -0.00182 -0.00546 0.00130 0.00174 0.00005 -0.00579 0.00290 0.00152 0.00124 -47.22174 -10.25771 3.45094 -0.23712 -3.82589 15.35750 20.04778 72.99022 -31.74656 -46.05326 30.63935 32.28594 -17.43104 -7.12249 -17.98520 -7.44189 25.18869 3.29400 0.36256 -0.16291 -0.21942 -1.13127 0.07258 1.20034 4.66743 -0.15169 4.26304 0.57257 -0.19157 0.56210 3.39782 -8.13177 -6.14227 5.80059 7.79442 0.24330 -6.51002 12.97434 6.78584 5.53694 -16.84989 -3.66021 1.23138 -0.08461 -1.36517 5.47994 7.15355 26.04472 -11.32796 -16.43295 10.93288 11.52042 -6.21983 -2.54148 -6.41757 -2.65545 8.98795 1.17538 0.12937 -0.05813 -0.07830 -0.40367 0.02590 0.42831 1.66545 -0.05413 1.52116 0.20431 -0.06836 0.20057 1.21243 -2.90162 -2.19172 2.06980 2.78124 0.08681 -2.32294 4.62957 2.42136 1.97572 -15.75148 -3.42160 1.15111 -0.07909 -1.27618 5.12271 6.68722 24.34692 -10.58951 -15.36172 10.22019 10.76943 -5.81437 -2.37581 -5.99922 -2.48235 8.40204 1.09876 0.12094 -0.05434 -0.07319 -0.37735 0.02421 0.40039 1.55689 -0.05060 1.42200 0.19099 -0.06390 0.18750 1.13339 -2.71247 -2.04884 1.93487 2.59994 0.08116 -2.17151 4.32777 2.26351 1.84692 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 -0.006510 0.001357 -0.028568 -0.001005 0.004571 -0.162258 -0.184333 -0.125025 -0.007105 0.025308 -0.052133 -0.038091 0.028929 -0.001670 0.027152 -0.002526 -0.053879 0.003235 -0.001320 0.000499 0.000475 0.000863 0.000563 0.000407 0.004524 0.001593 0.001170 -0.000033 0.003962 0.000424 0.002895 0.009241 0.004740 0.005607 0.003989 0.005177 0.008743 0.004171 0.002893 0.000483 0.005917 0.004330 -0.025421 0.003890 -0.002348 -0.161145 -0.186989 -0.121865 0.003795 0.001602 0.019205 0.009350 -0.006559 0.003593 -0.006059 0.004794 0.009828 -0.001621 0.002156 0.000014 -0.000075 -0.000770 -0.000030 -0.002933 0.006446 0.001535 -0.000892 0.000171 -0.002301 -0.000816 -0.001012 -0.004946 -0.001689 -0.001010 -0.001491 -0.002491 -0.003105 -0.000227 0.000528 0.001343 0.000593 -0.005688 0.053989 -0.002885 -0.002222 0.323402 0.371322 0.246891 0.003310 -0.026909 0.032927 0.028741 -0.022370 -0.001923 -0.021094 -0.002268 0.044051 -0.001614 -0.000836 -0.000513 -0.000400 -0.000093 -0.000533 0.002526 -0.010970 -0.003128 -0.000278 -0.000137 -0.001661 0.000392 -0.001883 -0.004295 -0.003050 -0.004597 -0.002497 -0.002686 -0.005638 -0.003944 -0.003421 -0.001826 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 -0.001756 -0.003047 -0.002311 0.000525 -0.005110 -0.000364 0.004279 0.016109 0.022626 -0.016089 0.008670 0.030414 -0.008017 0.002588 -0.014181 -0.002369 0.021710 -0.000124 -0.000005 0.000498 0.000453 -0.000674 0.000698 0.008877 0.024145 0.000379 0.002102 0.001263 0.002239 0.000565 -0.002363 -0.002849 0.001318 0.002329 0.001953 0.001148 0.000714 0.003409 0.001298 0.003087 -0.003450 -0.001119 -0.007919 -0.000289 -0.000130 -0.023449 -0.060915 -0.078951 0.002774 0.020036 -0.012496 -0.035265 0.011245 0.002469 0.012951 0.000394 -0.027577 0.001447 0.000605 -0.000150 0.000267 0.000744 0.000299 -0.005023 -0.014556 -0.000817 -0.002879 -0.001645 -0.003891 -0.001544 -0.000356 0.000186 0.001694 -0.001401 0.003231 0.000629 0.001567 -0.000831 0.002248 -0.000315 -0.009715 0.004417 -0.011008 0.000105 -0.000562 -0.049899 -0.022729 -0.072858 0.004923 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-2.756 -1.131 3.887 -0.983 -0.403 1.387 -0.919 -0.377 1.296 5 H 1 0.517 0.8488 0.1109 0.8547 -0.519 -0.0121 -0.0473 -0.101 0.9938 -0.1679 -0.1617 0.3296 -6.475 -6.237 12.712 -2.31 -2.225 4.536 -2.16 -2.08 4.24 6 N 14 0.9021 -0.4241 0.0805 0.418 0.9047 0.0824 -0.1077 -0.0407 0.9933 -0.1918 -0.1871 0.3789 -7.396 -7.215 14.612 -2.639 -2.575 5.214 -2.467 -2.407 4.874 7 N 14 0.9643 -0.2139 0.156 0.1773 0.9594 0.2194 -0.1965 -0.1839 0.9631 -0.1414 -0.1355 0.2769 -24.204 -23.208 47.412 -8.637 -8.281 16.918 -8.074 -7.741 15.815 8 B 11 0.7828 -0.6214 0.0314 -0.192 -0.1933 0.9622 0.5919 0.7592 0.2706 -0.025 0.0018 0.0232 -13.315 0.943 12.372 -4.751 0.337 4.414 -4.441 0.315 4.127 9 H 1 -0.2711 -0.5681 0.777 0.7768 0.3476 0.5251 -0.5684 0.746 0.3471 -0.0658 0.0317 0.0342 -8.835 4.247 4.588 -3.153 1.516 1.637 -2.947 1.417 1.53 10 C 13 0.3827 0.6558 0.6507 0.9193 -0.3404 -0.1976 -0.0919 -0.6738 0.7332 -0.0585 -0.0527 0.1112 -7.853 -7.066 14.919 -2.802 -2.521 5.323 -2.619 -2.357 4.976 11 C 13 0.071 0.7334 0.676 0.9525 -0.251 0.1722 -0.296 -0.6317 0.7165 -0.0597 -0.0525 0.1122 -8.01 -7.042 15.053 -2.858 -2.513 5.371 -2.672 -2.349 5.021 12 C 13 -0.1615 -0.6209 0.7671 -0.1169 0.7839 0.6099 0.9799 -0.0088 0.1991 -0.0553 0.024 0.0313 -7.422 3.223 4.198 -2.648 1.15 1.498 -2.476 1.075 1.4 13 C 13 -0.5521 -0.1868 0.8126 0.7428 -0.553 0.3775 0.3789 0.812 0.444 -0.0044 -0.0023 0.0068 -2.363 -1.25 3.613 -0.843 -0.446 1.289 -0.788 -0.417 1.205 14 H 1 -0.2207 -0.6254 0.7485 0.3456 0.6675 0.6596 0.9121 -0.4042 -0.0688 -0.0569 0.0245 0.0325 -7.641 3.285 4.356 -2.727 1.172 1.554 -2.549 1.096 1.453 15 C 13 -0.6091 -0.397 0.6865 0.7606 -0.0472 0.6475 -0.2247 0.9166 0.3307 -0.0045 -0.002 0.0066 -2.409 -1.09 3.499 -0.859 -0.389 1.249 -0.803 -0.364 1.167 16 H 1 0.1214 0.7478 0.6527 0.9745 -0.2147 0.0647 -0.1885 -0.6282 0.7549 -0.0684 -0.0605 0.1289 -9.179 -8.117 17.297 -3.275 -2.897 6.172 -3.062 -2.708 5.77 17 C 13 -0.2317 -0.5074 0.83 -0.1296 0.8617 0.4906 0.9641 -0.0061 0.2654 -0.0022 -0.0014 0.0036 -1.185 -0.754 1.939 -0.423 -0.269 0.692 -0.395 -0.252 0.647 18 H 1 -0.545 0.3471 0.7632 0.8361 0.2922 0.4642 -0.0619 0.8912 -0.4495 -0.0022 -0.001 0.0031 -0.29 -0.132 0.423 -0.104 -0.047 0.151 -0.097 -0.044 0.141 19 C 13 0.2322 -0.2032 0.9512 -0.4771 0.8284 0.2934 0.8476 0.522 -0.0954 -5.0E-4 -3.0E-4 8.0E-4 -0.293 -0.146 0.439 -0.105 -0.052 0.157 -0.098 -0.049 0.146 20 H 1 -0.383 0.3137 0.8688 -0.3368 0.8284 -0.4476 0.8602 0.464 0.2116 -5.0E-4 -3.0E-4 8.0E-4 -0.267 -0.152 0.419 -0.095 -0.054 0.15 -0.089 -0.051 0.14 21 H 1 0.3687 0.7571 -0.5394 -0.2196 0.6348 0.7408 0.9032 -0.1547 0.4003 -0.0016 3.0E-4 0.0013 -0.216 0.041 0.176 -0.077 0.014 0.063 -0.072 0.014 0.059 22 C 13 -0.2887 0.0761 0.9544 -0.497 0.8401 -0.2173 0.8183 0.5371 0.2047 -6.0E-4 -5.0E-4 0.0011 -0.326 -0.259 0.585 -0.116 -0.092 0.209 -0.109 -0.086 0.195 23 H 1 -0.6244 0.7798 0.0452 0.4672 0.3265 0.8217 0.626 0.5341 -0.5681 -0.0103 -0.0022 0.0125 -1.384 -0.298 1.683 -0.494 -0.106 0.6 -0.462 -0.1 0.561 24 C 13 0.5964 -0.5086 0.621 -0.3628 0.5194 0.7737 0.7161 0.6867 -0.1252 -0.0312 0.001 0.0302 2.259 -0.072 -2.187 0.806 -0.026 -0.78 0.754 -0.024 -0.73 25 O 17 0.1619 0.0452 0.9858 -0.6239 0.7786 0.0668 0.7645 0.6258 -0.1543 -0.0033 0.0012 0.0021 0.237 -0.087 -0.15 0.085 -0.031 -0.053 0.079 -0.029 -0.05 26 O 17 0.217 0.6149 0.7582 0.6993 -0.6398 0.3188 0.6811 0.461 -0.5688 -0.0029 -0.0021 0.005 -0.393 -0.277 0.671 -0.14 -0.099 0.239 -0.131 -0.092 0.224 27 C 13 0.46 0.3777 0.8036 -0.6944 0.717 0.0605 -0.5533 -0.5858 0.5922 -0.0019 -0.0012 0.0031 -0.998 -0.637 1.635 -0.356 -0.227 0.583 -0.333 -0.213 0.545 28 H 1 0.4835 -0.1482 0.8627 -0.1644 0.9527 0.2557 0.8598 0.2655 -0.4363 -0.0037 -0.003 0.0066 -1.956 -1.58 3.536 -0.698 -0.564 1.262 -0.653 -0.527 1.18 29 H 1 0.5708 0.3853 0.7251 -0.4577 0.8825 -0.1087 0.6817 0.2698 -0.68 -0.0012 -0.001 0.0022 -0.616 -0.551 1.167 -0.22 -0.197 0.416 -0.206 -0.184 0.389 30 H 1 0.2956 0.7473 -0.5952 0.3234 0.5079 0.7984 0.8989 -0.4285 -0.0915 -0.0024 -0.0017 0.0041 -1.26 -0.905 2.165 -0.45 -0.323 0.773 -0.42 -0.302 0.722 31 H 1 0.1058 0.7421 0.6619 -0.2042 -0.6352 0.7448 0.9732 -0.2139 0.0843 -0.0096 -3.0E-4 0.0099 -5.112 -0.161 5.274 -1.824 -0.058 1.882 -1.705 -0.054 1.759 32 H 1 -0.2233 0.1468 0.9636 -0.1467 0.9723 -0.1821 0.9636 0.182 0.1956 -0.0034 -0.0019 0.0053 -0.461 -0.254 0.716 -0.165 -0.091 0.255 -0.154 -0.085 0.239 33 C 13 0.0806 0.2194 0.9723 -0.3326 0.9255 -0.1812 0.9396 0.3088 -0.1476 -0.005 -0.0016 0.0066 -2.645 -0.872 3.518 -0.944 -0.311 1.255 -0.882 -0.291 1.173 34 H 1 -0.2743 -0.3468 0.8969 -0.4074 0.8868 0.2183 0.8711 0.3056 0.3846 -0.0041 -0.002 0.0061 -2.192 -1.063 3.255 -0.782 -0.379 1.161 -0.731 -0.355 1.086 35 H 1 -0.1319 0.4201 0.8978 -0.0968 0.896 -0.4335 0.9865 0.1441 0.0775 -0.0028 -0.0026 0.0054 -1.471 -1.407 2.878 -0.525 -0.502 1.027 -0.491 -0.469 0.96 36 H 1 -0.0463 -0.598 0.8001 -0.1709 0.7939 0.5835 0.9842 0.1097 0.139 -0.0091 1.0E-4 0.009 -1.224 0.01 1.214 -0.437 0.004 0.433 -0.408 0.003 0.405 37 C 13 0.0233 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-0.034308430 0.211808765 -0.056430857 0.031944664 0.459653409 0.054549411 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7665 0.7647 0.7635 0.7639 0.7652 0.7632 0.7607 0.7616 0.7612 0.7606 0.7600 0.7609 0.7595 0.7599 0.7601 0.7604 0.7606 0.7608 0.7613 0.7616 0.7619 0.7616 0.7616 0.7616 0.7618 0.7620 0.7620 0.7619 0.7618 0.7618 0.7617 0.7617 0.7618 0.7618 0.7618 0.7618 0.7618 0.7619 0.7620 0.7621 0.7621 0.7623 0.7622 0.7623 0.7623 0.7624 0.7624 0.7624 0.7624 0.7625 0.7625 0.7625 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7625 0.7624 0.7623 0.7622 0.7621 0.7622 0.7621 0.7622 0.7621 0.7622 0.7623 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 open 1 1 1 -867.499544205755 -867.499546961312 -0.000002755557 -867.499547154885 -0.000000193573 -867.499547160814 -0.000000005929 -867.499547166024 -0.000000005210 -867.499547166279 -0.000000000255 -867.499547166321 -0.000000000042 -867.499547166 7 0.7622 8.582217988309e+02 -4.924208924245e+03 1.743562378880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572533834 LenY= 1572373393 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. 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2.20175 2.21482 2.22224 2.26582 2.27459 2.30412 2.31606 2.33441 2.34350 2.35124 2.37642 2.38895 2.40594 2.41391 2.41847 2.42479 2.43239 2.44307 2.45041 2.45116 2.46689 2.46781 2.49286 2.50911 2.51781 2.53167 2.53364 2.53855 2.57686 2.57819 2.62916 2.64400 2.67219 2.70299 2.72511 2.72930 2.73454 2.75553 2.77275 2.77554 2.78793 2.79090 2.80547 2.80971 2.82876 2.83561 2.83902 2.85011 2.85610 2.88208 2.89805 2.92115 2.95370 2.97288 2.98608 2.98905 2.99938 3.00382 3.00540 3.02873 3.04436 3.04986 3.06782 3.08186 3.12506 3.12772 3.16092 3.22410 3.23059 3.29303 3.31519 3.33985 3.34422 3.44086 3.49207 3.56455 3.60137 3.71828 3.73204 3.79846 2-A. 1.39541588e-01 -1.34292091e+00 -1.85913758e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3547 -3.4134 -0.0473 3.4321 -92.3322 -115.1022 -118.3026 -11.1617 -3.2282 -1.0627 16.2468 -6.5232 -9.7236 -11.1617 -3.2282 -1.0627 14.9470 -63.7313 -10.2813 -27.0184 -74.5439 38.2803 -13.7184 -1.2459 -3.3622 13.3860 -5344.0251 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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)|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)|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) 0 2-A -867.4995472 0.762172 0. 0.75013 9.849E-9 4.652E-6 14.6338045,-8.2130369,-6.4207675,-0.5475385,-4.6846698,-1.5597486 C01 [X(C15H20B1N2O2)] 0.6106473 -1.1999198 -0.1027447 -0.000003833 -0.000007258 -0.000000091 -0.000000362 0.000001299 -0.000006864 -0.000001264 -0.000000324 -0.000000667 -0.000000834 -0.000000103 0.000000020 -0.000000152 0.000001223 -0.000002463 0.000002037 0.000000468 0.000000871 0.000000078 -0.000003899 -0.000007598 -0.000000260 0.000004257 0.000001875 0.000000325 -0.000001594 -0.000000382 0.000001913 -0.000002941 0.000000496 0.000000005 0.000000990 0.000000007 -0.000000269 0.000000296 -0.000000085 -0.000000189 -0.000000320 0.000000748 0.000000461 -0.000000697 0.000000992 0.000000583 0.000001526 0.000000259 -0.000000740 0.000001312 0.000000217 0.000000424 0.000001923 0.000001975 0.000000873 -0.000000689 0.000001916 0.000002483 0.000001160 -0.000000862 -0.000000468 -0.000002786 0.000001194 0.000000594 -0.000000922 -0.000000159 -0.000001074 0.000000798 -0.000001155 -0.000000012 -0.000000024 -0.000001388 -0.000004845 0.000012882 0.000006429 0.000005863 -0.000013440 -0.000008394 0.000002167 -0.000003254 -0.000000286 -0.000003072 0.000000937 -0.000001726 -0.000002422 -0.000003239 0.000004189 0.000000876 -0.000001487 -0.000001133 0.000001087 -0.000001754 0.000001693 -0.000000619 0.000000744 0.000001216 -0.000000117 0.000000072 0.000001715 0.000000779 0.000000910 -0.000001661 0.000001346 0.000001068 -0.000000882 -0.000000745 0.000000148 -0.000001986 -0.000000197 -0.000000965 0.000000061 0.000000427 0.000032262 0.000012588 -0.000000268 -0.000002081 -0.000001025 -0.000002835 0.000004925 0.000000434 0.000002258 -0.000021420 -0.000000086 250.98369999999994 AuxInfo=1/0/N:33,37,17,13,15,11,12,3,2,10,1,8,6,7;19,27,22,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(13,14);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HC3O1OCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s22;s24;s24;s26;s27;s27;s27;s15;s17;s6;s33;s33;s33;s7;s37;s37;s37;/rC:2.9409,.4816,-.1071;3.5401,-1.3952,-1.2193;4.6803,-.7937,-.7995;3.3941,-2.3168,-1.7748;5.7189,-1.0815,-.9338;4.3147,.3469,-.1199;2.4798,-.6227,-.7945;2.1813,1.6033,.592;2.7949,2.2103,1.4472;.7241,2.0718,.2532;-.0997,2.6337,1.2533;.1963,2.0617,-1.056;-1.3706,3.129,.973;.2776,2.6852,2.2786;-1.0725,2.5589,-1.3475;.8147,1.6846,-1.8759;-1.8665,3.0941,-.3323;-1.9783,3.5544,1.776;-3.9371,-3.7879,1.706;-4.4174,-2.8684,2.0483;-4.2903,-4.7355,2.1193;-2.949,-3.7531,.8118;-2.4555,-4.6615,.4583;-2.4118,-2.5053,.2067;-1.5084,-2.4981,-.5951;-3.0289,-1.4072,.6361;-2.5832,-.1624,.112;-1.5851,.0971,.4948;-2.5446,-.1889,-.9855;-3.3041,.5892,.4484;-1.4397,2.5432,-2.3772;-2.8591,3.4916,-.5581;5.2272,1.2921,.4757;5.0047,2.3091,.1215;5.141,1.2859,1.5725;6.2531,1.025,.193;1.0977,-1.0468,-.8667;.5865,-.7843,.0673;.5556,-.5716,-1.6953;1.0515,-2.1343,-.9923; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 114 C1[X(C15H20BN2O2)] 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 0 250.98369999999994 AuxInfo=1/0/N:33,37,17,13,15,11,12,3,2,10,1,8,6,7;19,27,22,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(13,14);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HC3O1OCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s22;s24;s24;s26;s27;s27;s27;s15;s17;s6;s33;s33;s33;s7;s37;s37;s37;/rC:2.9409,.4816,-.1071;3.5401,-1.3952,-1.2193;4.6803,-.7937,-.7995;3.3941,-2.3168,-1.7748;5.7189,-1.0815,-.9338;4.3147,.3469,-.1199;2.4798,-.6227,-.7945;2.1813,1.6033,.592;2.7949,2.2103,1.4472;.7241,2.0718,.2532;-.0997,2.6337,1.2533;.1963,2.0617,-1.056;-1.3706,3.129,.973;.2776,2.6852,2.2786;-1.0725,2.5589,-1.3475;.8147,1.6846,-1.8759;-1.8665,3.0941,-.3323;-1.9783,3.5544,1.776;-3.9371,-3.7879,1.7061;-4.4174,-2.8684,2.0483;-4.2903,-4.7355,2.1193;-2.949,-3.7531,.8118;-2.4555,-4.6615,.4583;-2.4118,-2.5053,.2067;-1.5084,-2.4981,-.5951;-3.0289,-1.4072,.6361;-2.5832,-.1624,.112;-1.5851,.0971,.4948;-2.5446,-.1889,-.9855;-3.3041,.5892,.4484;-1.4397,2.5432,-2.3772;-2.8591,3.4916,-.5581;5.2272,1.2921,.4757;5.0047,2.3091,.1215;5.141,1.2859,1.5725;6.2531,1.025,.193;1.0977,-1.0468,-.8667;.5865,-.7843,.0673;.5556,-.5716,-1.6953;1.0515,-2.1343,-.9923; 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 1 1 14 14 11 1 12 12 12 12 1 12 1 12 1 12 1 1 12 1 12 16 16 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 1 0 1 1 0 1 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_COOMe_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 1 1 1 2 2 2 3 3 6 7 8 8 10 10 11 11 12 12 13 13 15 15 17 19 19 19 22 22 24 24 25 25 26 27 27 27 33 33 33 37 37 37 6 7 8 3 4 7 5 6 33 37 9 10 11 12 13 14 15 16 17 18 17 31 32 20 21 22 23 24 25 26 37 40 27 28 29 30 34 35 36 38 39 40 1.3805 1.3801 1.5244 1.3558 1.086 1.379 1.0861 1.3772 1.4425 1.4474 1.2151 1.5677 1.4123 1.4116 1.3926 1.0937 1.3936 1.094 1.3967 1.0932 1.3956 1.0933 1.0928 1.0924 1.0925 1.3331 1.0926 1.4872 1.208 1.3308 2.9953 2.6159 1.4222 1.1 1.0985 1.0945 1.0996 1.1001 1.0972 1.0967 1.0983 1.0957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 9 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 20 20 21 19 19 23 22 22 25 24 24 24 26 26 26 28 28 29 6 6 6 34 34 35 7 7 7 7 25 25 38 38 39 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 24 24 25 25 26 27 27 27 27 27 27 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 7 8 8 4 7 7 5 6 6 3 33 33 2 37 37 9 10 10 11 12 12 13 14 14 15 16 16 17 18 18 17 31 31 15 32 32 21 22 22 23 24 24 25 26 26 37 40 27 28 29 30 29 30 30 34 35 36 35 36 36 25 38 39 40 38 39 39 40 40 104.4675 124.8828 130.5956 130.388 107.6239 121.9821 130.4228 107.2774 122.2987 110.4598 124.1775 125.351 110.1691 125.334 123.6875 116.0244 125.7253 118.1801 120.5321 123.0803 116.2029 122.095 118.7743 119.1297 122.1295 119.0965 118.7378 120.2169 119.8599 119.9209 120.1774 119.8447 119.9713 119.1696 120.4351 120.3913 117.9928 120.9374 121.0697 122.0099 124.2311 113.7589 123.0361 113.1785 123.7851 135.5443 146.4598 117.2563 111.2567 110.9859 106.3384 108.7561 109.1867 110.2914 110.1821 111.0038 108.9989 108.0921 109.3467 109.1916 165.5093 109.4186 112.4668 109.6824 68.4777 81.2924 107.9919 108.3919 108.7938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 8 8 6 6 8 8 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 1 2 2 2 2 1 1 9 9 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 31 31 20 20 21 21 19 19 23 23 22 22 26 26 22 25 24 24 24 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 22 22 22 22 24 24 24 24 24 24 25 25 25 26 26 26 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 33 33 33 33 33 33 37 37 37 37 37 37 37 37 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 24 24 24 24 25 25 25 25 26 26 37 37 37 27 27 27 3 33 3 33 2 37 2 37 9 10 9 10 5 6 5 6 1 37 1 37 1 33 1 33 34 35 36 34 35 36 25 38 39 40 25 38 39 40 11 12 11 12 13 14 13 14 15 16 15 16 17 18 17 18 17 31 17 31 15 32 15 32 13 32 13 32 23 24 23 24 25 26 25 26 37 40 37 40 27 27 7 38 39 28 29 30 0.4363 179.2462 178.0033 -3.1867 -0.4813 169.4905 -177.8528 -7.881 -18.6987 158.1849 158.1983 -24.9182 1.1972 -179.1805 -179.6961 -0.0738 0.356 -169.814 179.5538 9.3838 -0.2332 -179.0261 179.4266 0.6337 -51.5927 68.1122 -171.5826 127.0402 -113.2549 7.0503 -111.0503 -32.0364 87.9763 -150.8135 57.6206 136.6345 -103.3527 17.8575 150.991 -34.139 -32.1861 142.6838 176.3317 -3.322 1.1216 -178.532 -175.9752 1.8052 -0.8995 176.8809 -0.672 179.8712 178.9805 -0.4763 0.2268 179.2904 -177.5613 1.5023 -0.0585 -179.3336 179.3979 0.1228 0.2756 179.551 -178.7868 0.4887 179.9215 0.0805 -0.024 -179.8649 179.4356 -0.7119 -0.417 179.4355 -128.8789 -99.6312 51.2843 80.5319 -179.9994 -0.1482 87.2648 2.8675 -110.4799 -70.2687 50.9792 170.9468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00022 0.00136 0.00176 0.00181 0.00233 0.00334 0.00379 0.00599 0.00624 0.00660 0.00805 0.01178 0.01286 0.01573 0.01667 0.01731 0.01806 0.01846 0.02227 0.02319 0.02500 0.02532 0.02740 0.02773 0.03026 0.03059 0.03086 0.03404 0.04030 0.04460 0.04571 0.04723 0.05146 0.05337 0.05960 0.06039 0.07529 0.08231 0.08388 0.09210 0.09296 0.09788 0.10125 0.10249 0.10647 0.10754 0.10943 0.11468 0.11956 0.12152 0.12654 0.12822 0.13074 0.13327 0.13570 0.14436 0.15157 0.15974 0.17761 0.18084 0.18237 0.18772 0.19138 0.19295 0.19447 0.19508 0.21047 0.22598 0.22963 0.23729 0.24937 0.25464 0.26128 0.28501 0.28831 0.30020 0.33167 0.33359 0.34300 0.34463 0.34604 0.34877 0.35015 0.35276 0.35386 0.35848 0.35950 0.36049 0.36111 0.36132 0.36372 0.36646 0.36651 0.36926 0.37838 0.38255 0.38432 0.39108 0.39226 0.41306 0.42137 0.42353 0.43238 0.45041 0.45977 0.47540 0.47986 0.51506 0.52010 0.56642 0.65816 0.92364 1.31026 Angle between quadratic step and forces= 83.14 degrees. 1 2 3 0.00253177 0.00001309 0.00000000 0.00000237 0.00000067 0.00000067 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 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 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 2.60879 2.60797 2.88077 2.56201 2.05216 2.60589 2.05235 2.60252 2.72586 2.73525 2.29613 2.96251 2.66880 2.66747 2.63154 2.06686 2.63361 2.06728 2.63938 2.06586 2.63722 2.06604 2.06501 2.06439 2.06451 2.51928 2.06473 2.81035 2.28275 2.51477 5.66030 4.94343 2.68762 2.07869 2.07582 2.06826 2.07795 2.07892 2.07348 2.07238 2.07555 2.07054 1.82330 2.17962 2.27932 2.27570 1.87839 2.12899 2.27631 1.87234 2.13452 1.92789 2.16731 2.18779 1.92281 2.18749 2.15875 2.02501 2.19432 2.06263 2.10368 2.14816 2.02812 2.13096 2.07300 2.07921 2.13156 2.07863 2.07237 2.09818 2.09195 2.09301 2.09749 2.09168 2.09389 2.07990 2.10199 2.10123 2.05936 2.11076 2.11307 2.12947 2.16824 1.98547 2.14739 1.97534 2.16046 2.36569 2.55621 2.04651 1.94179 1.93707 1.85596 1.89815 1.90567 1.92495 1.92304 1.93738 1.90239 1.88656 1.90846 1.90575 2.88868 1.90972 1.96292 1.91432 1.19516 1.41882 1.88481 1.89179 1.89881 0.00761 3.12844 3.10674 -0.05562 -0.00840 2.95817 -3.10412 -0.13755 -0.32635 2.76085 2.76108 -0.43490 0.02089 -3.12729 -3.13629 -0.00129 0.00621 -2.96381 3.13381 0.16378 -0.00407 -3.12460 3.13158 0.01106 -0.90046 1.18878 -2.99468 2.21727 -1.97667 0.12305 -1.93819 -0.55914 1.53548 -2.63219 1.00567 2.38472 -1.80385 0.31167 2.63529 -0.59584 -0.56175 2.49030 3.07757 -0.05798 0.01958 -3.11597 -3.07135 0.03151 -0.01570 3.08715 -0.01173 3.13934 3.12380 -0.00831 0.00396 3.12921 -3.09903 0.02622 -0.00102 -3.12996 3.13108 0.00214 0.00481 3.13376 -3.12042 0.00853 3.14022 0.00141 -0.00042 -3.13924 3.13174 -0.01242 -0.00728 3.13174 -2.24936 -1.73889 0.89508 1.40555 -3.14158 -0.00259 1.52306 0.05005 -1.92824 -1.22642 0.88975 2.98358 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00003 -0.00000 -0.00001 0.00234 -0.00107 -0.00000 0.00005 0.00000 0.00004 -0.00012 0.00012 -0.00004 -0.00002 -0.00033 -0.00012 -0.00043 -0.00011 -0.00020 0.00001 -0.00009 0.00013 0.00010 0.00005 0.00002 -0.00000 0.00033 -0.00007 0.00026 -0.00004 0.00012 -0.00006 0.00009 -0.00059 -0.00059 -0.00062 -0.00076 -0.00077 -0.00080 -0.01054 -0.00144 -0.00147 -0.00147 -0.01090 -0.00180 -0.00183 -0.00183 -0.00092 -0.00100 -0.00102 -0.00110 -0.00014 -0.00012 -0.00006 -0.00004 0.00019 0.00014 0.00012 0.00007 -0.00005 -0.00000 -0.00007 -0.00002 -0.00008 -0.00008 -0.00003 -0.00003 0.00010 0.00007 0.00005 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00000 0.00004 -0.00001 0.00003 -0.00013 -0.00016 -0.00009 -0.00012 -0.00231 -0.00395 -0.00227 -0.00391 -0.00002 -0.00005 0.01371 0.00498 0.00524 -0.00138 -0.00135 -0.00131 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00004 -0.00261 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00005 -0.00001 0.00005 0.00003 0.00016 -0.00018 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00014 0.00010 0.00014 -0.00029 0.00014 0.00015 -0.00017 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00005 -0.00002 0.00006 -0.00097 0.00043 0.00010 -0.00004 -0.00001 0.00001 0.00005 -0.00005 0.00003 0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00039 -0.00003 -0.00000 -0.00000 0.00234 -0.00107 -0.00000 0.00005 0.00000 0.00004 -0.00012 0.00012 -0.00004 -0.00002 -0.00033 -0.00012 -0.00043 -0.00011 -0.00020 0.00001 -0.00009 0.00013 0.00010 0.00005 0.00002 -0.00000 0.00033 -0.00007 0.00026 -0.00004 0.00012 -0.00006 0.00009 -0.00059 -0.00059 -0.00062 -0.00076 -0.00077 -0.00080 -0.01054 -0.00144 -0.00147 -0.00147 -0.01090 -0.00180 -0.00183 -0.00183 -0.00092 -0.00100 -0.00102 -0.00110 -0.00014 -0.00012 -0.00006 -0.00004 0.00019 0.00014 0.00012 0.00007 -0.00005 -0.00000 -0.00007 -0.00002 -0.00008 -0.00008 -0.00003 -0.00003 0.00010 0.00007 0.00005 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00000 0.00004 -0.00001 0.00003 -0.00013 -0.00016 -0.00009 -0.00012 -0.00231 -0.00396 -0.00227 -0.00392 -0.00002 -0.00005 0.01371 0.00498 0.00524 -0.00138 -0.00135 -0.00131 2.60878 2.60795 2.88074 2.56202 2.05216 2.60589 2.05235 2.60253 2.72585 2.73523 2.29612 2.96256 2.66877 2.66746 2.63155 2.06686 2.63362 2.06729 2.63937 2.06586 2.63721 2.06604 2.06501 2.06438 2.06451 2.51928 2.06473 2.81035 2.28276 2.51476 5.66034 4.94082 2.68761 2.07869 2.07582 2.06825 2.07796 2.07891 2.07347 2.07243 2.07554 2.07058 1.82333 2.17977 2.27914 2.27571 1.87838 2.12899 2.27630 1.87235 2.13451 1.92787 2.16727 2.18784 1.92281 2.18735 2.15885 2.02515 2.19403 2.06278 2.10383 2.14799 2.02813 2.13095 2.07302 2.07920 2.13156 2.07861 2.07238 2.09818 2.09194 2.09302 2.09748 2.09169 2.09390 2.07991 2.10199 2.10122 2.05935 2.11078 2.11305 2.12947 2.16827 1.98545 2.14734 1.97532 2.16052 2.36473 2.55664 2.04661 1.94175 1.93706 1.85596 1.89820 1.90562 1.92498 1.92307 1.93735 1.90239 1.88656 1.90847 1.90574 2.88907 1.90968 1.96291 1.91432 1.19750 1.41775 1.88481 1.89184 1.89881 0.00765 3.12832 3.10686 -0.05565 -0.00842 2.95784 -3.10424 -0.13798 -0.32646 2.76065 2.76109 -0.43499 0.02102 -3.12719 -3.13624 -0.00126 0.00621 -2.96349 3.13374 0.16404 -0.00411 -3.12448 3.13152 0.01115 -0.90105 1.18819 -2.99530 2.21650 -1.97744 0.12225 -1.94874 -0.56058 1.53401 -2.63366 0.99477 2.38292 -1.80568 0.30984 2.63437 -0.59684 -0.56277 2.48920 3.07743 -0.05810 0.01952 -3.11601 -3.07116 0.03165 -0.01558 3.08722 -0.01178 3.13934 3.12373 -0.00833 0.00388 3.12913 -3.09906 0.02619 -0.00092 -3.12989 3.13113 0.00217 0.00478 3.13375 -3.12045 0.00852 3.14022 0.00144 -0.00043 -3.13920 3.13162 -0.01259 -0.00737 3.13162 -2.25167 -1.74285 0.89281 1.40163 3.14159 -0.00264 1.53677 0.05503 -1.92300 -1.22780 0.88841 2.98228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.011405 0.002537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.289687e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 400 A 380 A 380 640 400 73 72 1454.9549360743 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 -0.0297367067 0.000000 2.262418 0.000000 2.265313 1.355756 0.000000 3.289072 1.085954 2.219311 0.000000 3.293068 2.219707 1.086056 2.763689 0.000000 1.380513 2.200867 1.377196 3.268327 2.162083 0.000000 1.380076 1.378978 2.207201 2.160370 3.274448 2.182291 0.000000 1.524440 3.757436 3.731930 4.737120 4.695859 2.576212 2.639419 0.000000 2.329309 4.545929 4.198450 5.588888 5.005518 2.870186 3.626362 1.215059 0.000000 2.751806 4.702984 4.997098 5.522822 6.024973 4.000866 3.382318 1.567690 2.394394 0.000000 3.965711 5.966035 6.229716 6.773740 7.241663 5.157681 4.631500 2.588757 2.931760 1.412267 0.000000 3.305927 4.812222 5.322130 5.469346 6.355567 4.558241 3.533863 2.620271 3.611151 1.411563 2.397389 0.000000 5.173383 7.027762 7.425841 7.740140 8.463171 6.423181 5.658999 3.884426 4.291881 2.454296 1.392553 2.776902 0.000000 4.200007 6.287166 6.400085 7.152812 7.356265 5.245778 5.023461 2.763851 2.693167 2.162827 1.093735 3.393323 2.149023 0.000000 4.686232 6.076838 6.680990 6.626192 7.716695 5.951653 4.800749 3.906648 4.784200 2.455041 2.777766 1.393646 2.407981 3.871330 0.000000 3.016031 4.164699 4.716376 4.761886 5.708839 4.138040 3.043982 2.822182 3.903927 2.165888 3.395353 1.093956 3.870099 4.306875 2.145935 0.000000 5.476001 7.083242 7.628542 7.683314 8.679653 6.767560 5.737446 4.411508 5.067184 2.845905 2.418200 2.417675 1.396699 3.403103 1.395555 3.399739 0.000000 6.098050 7.995203 8.359225 8.714508 9.385176 7.313300 6.627959 4.744538 4.969686 3.438025 2.156433 3.870065 1.093207 2.469282 3.401113 4.963163 2.160809 0.000000 8.295914 8.377961 9.460540 8.247818 10.369695 9.408662 7.579343 8.230446 9.020230 7.627075 7.494490 7.676658 7.413944 7.745478 7.603398 8.084407 7.470118 7.599432 0.000000 8.367365 8.727509 9.756174 8.714389 10.715906 9.554573 7.790728 8.103069 8.841483 7.352703 7.039030 7.431604 6.812280 7.275913 7.223252 7.968937 6.908289 6.875756 1.092426 0.000000 9.190518 9.144360 10.223967 8.947907 11.084117 10.241698 8.440336 9.186670 9.944660 8.658240 8.521535 8.741514 8.466877 8.715408 8.693759 9.123633 8.554906 8.613134 1.092490 1.872768 0.000000 7.312117 7.196696 8.340240 6.999126 9.236655 8.392810 6.469166 7.420144 8.304069 6.908818 7.007446 6.869694 7.062537 7.349415 6.929995 7.138426 7.025921 7.434491 1.333146 2.113791 2.115208 0.000000 7.476118 7.030642 8.213486 6.685964 9.031870 8.441258 6.499083 7.795241 8.704406 7.449082 7.707295 7.384227 7.882489 8.047237 7.570250 7.511078 7.817999 8.334648 2.124913 3.097233 2.476129 1.092606 0.000000 6.137712 6.220221 7.364810 6.137666 8.332867 7.313588 5.336108 6.174605 7.133428 5.548446 5.731543 5.408681 5.780641 6.202194 5.463994 5.683546 5.651561 6.274614 2.493900 2.746970 3.487242 1.487173 2.171353 0.000000 5.377055 5.205092 6.422343 5.045680 7.372578 6.498363 4.411580 5.643098 6.697658 5.156272 5.633527 4.889789 5.843104 6.189906 5.131238 4.952998 5.609786 6.517396 3.585738 3.948103 4.484809 2.372689 2.585964 1.207978 0.000000 6.305355 6.825959 7.865656 6.920587 8.893469 7.587932 5.745145 6.017518 6.903633 5.131668 5.028894 5.029701 4.841452 5.511651 4.846833 5.535522 4.748647 5.198140 2.763588 2.461213 3.856023 2.353831 3.309280 1.330760 2.240081 0.000000 5.565760 6.386422 7.347616 6.627919 8.417995 6.920561 5.163975 5.103745 6.027954 3.993664 3.910080 3.746520 3.611758 4.581207 3.437712 4.348392 3.363858 4.117032 4.185452 3.799475 5.277939 3.676449 4.514234 2.351000 2.666571 1.422225 0.000000 4.582028 5.606546 6.459481 5.980922 7.535196 5.937075 4.324794 4.057599 4.955542 3.047977 3.035830 3.072183 3.076818 3.653770 3.117302 3.728239 3.121700 3.707980 4.700166 4.385092 5.771546 4.096857 4.837711 2.745681 2.815859 2.089754 1.099993 0.000000 5.595617 6.207500 7.252534 6.357605 8.311699 6.934420 5.046626 5.294710 6.339073 4.162778 4.353912 3.547173 4.027618 5.184532 3.138200 3.948059 3.415259 4.686028 4.704939 4.459977 5.775759 4.012156 4.700792 2.608563 2.560992 2.085281 1.098475 1.787086 0.000000 6.270570 7.318635 8.198840 7.632432 9.279907 7.643860 6.038762 5.580214 6.389339 4.296810 3.885426 4.084698 3.234827 4.535636 3.476390 4.854573 2.991738 3.509013 4.597914 3.969089 5.667130 4.371873 5.318864 3.229570 3.720890 2.023949 1.094474 1.788626 1.799553 0.000000 5.347188 6.453714 7.146942 6.881036 8.152775 6.559896 5.281103 4.776058 5.715619 3.438450 3.870911 2.157328 3.401664 4.964406 1.093300 2.463854 2.160396 4.308286 7.936754 7.598470 9.017967 7.217367 7.808980 5.753980 5.347446 5.216377 3.850163 3.775315 3.259083 3.908732 0.000000 6.549976 8.078813 8.675500 8.620917 9.728093 7.844994 6.744338 5.503929 6.134323 3.938650 3.410476 3.409986 2.165909 4.305339 2.164415 4.300909 1.092755 2.495549 7.699292 7.047759 8.769359 7.373586 8.226148 6.061936 6.140206 5.045071 3.725175 3.775460 3.718502 3.104059 2.494576 0.000000 2.494757 3.597375 2.505221 4.631375 2.804059 1.442461 3.581656 3.063942 2.775391 4.575490 5.547914 5.314834 6.866730 5.448716 6.679435 5.015422 7.363458 7.663355 10.550022 10.620761 11.384903 9.613308 9.719524 8.535043 7.802569 8.687559 7.952938 6.916354 8.045384 8.560240 7.358762 8.443540 0.000000 2.766082 4.202931 3.252841 5.252534 3.622143 2.093864 3.976141 2.948057 2.578828 4.289208 5.238373 4.956607 6.483967 5.209524 6.257230 4.683597 6.930807 7.283540 10.937929 10.922199 11.832761 10.024291 10.215515 8.842514 8.126662 8.866401 7.980222 6.961186 8.028476 8.491250 6.915824 7.981153 1.099602 0.000000 2.882480 4.188687 3.187994 5.218763 3.495664 2.104404 4.040734 3.134062 2.524838 4.676296 5.420657 5.653376 6.793987 5.109732 6.982489 5.546880 7.483574 7.474798 10.400610 10.433041 11.202970 9.561253 9.711846 8.560622 7.951843 8.653123 7.993374 6.914918 8.233261 8.548088 7.777324 8.567742 1.100116 1.780647 0.000000 3.369947 3.900345 2.601297 4.818121 2.447970 2.077290 4.234210 4.132028 3.864911 5.627589 6.638527 6.270503 7.947118 6.543115 7.641401 5.855966 8.395595 8.755570 11.370738 11.509201 12.167959 10.387093 10.404199 9.356557 8.560069 9.605593 8.916103 7.898790 8.958899 9.570607 8.251682 9.469955 1.097237 1.792332 1.791031 0.000000 2.512017 2.492154 3.592134 2.776859 4.621784 3.584598 1.447433 3.213269 4.340915 3.334555 4.412971 3.242064 5.187905 4.949082 4.235854 2.925641 5.120490 6.133295 6.283452 6.498649 7.180117 5.149457 5.239011 3.949228 2.995301 4.406480 3.910116 3.218731 3.743861 4.876719 4.648469 6.028968 4.932037 5.244323 5.266821 5.656298 0.000000 2.678834 3.279055 4.184584 3.691152 5.237556 3.900584 2.086431 2.918831 3.968523 2.865448 3.682446 3.084447 4.468172 4.125886 3.991423 3.150237 4.606421 5.321915 5.671797 5.771201 6.603465 4.676216 4.943590 3.459921 2.786453 3.712444 3.230413 2.382390 3.356570 4.143522 4.599300 5.526898 5.100418 5.393753 5.224479 5.949827 1.096656 0.000000 3.053019 3.132444 4.226698 3.333077 5.244004 4.178098 2.125195 3.550302 4.756961 3.288181 4.404232 2.733443 4.952174 5.145446 3.545661 2.278182 4.600169 5.957723 6.488311 6.634849 7.441307 5.356270 5.516589 4.020274 3.030189 4.356854 3.644947 3.134766 3.203338 4.565136 3.761377 5.427920 5.478154 5.602973 5.929136 6.211002 1.098334 1.775693 0.000000 3.346075 2.605905 3.873291 2.476559 4.784995 4.191201 2.088991 4.213803 5.278859 4.398785 5.394598 4.282692 6.118088 5.875819 5.163713 3.926956 6.023822 7.014622 5.907755 6.300295 6.707018 4.677508 4.559643 3.683766 2.615949 4.453084 4.280032 3.760688 4.088586 5.335225 5.477494 6.865246 5.597455 6.050760 5.916067 6.200250 1.095682 1.778035 1.783887 0.000000 C15H20BN2O2(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 0 250.98369999999994 AuxInfo=1/0/N:33,37,17,13,15,11,12,3,2,10,1,8,6,7;19,27,22,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(13,14);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HC3O1OCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s22;s24;s24;s26;s27;s27;s27;s15;s17;s6;s33;s33;s33;s7;s37;s37;s37;/rC:2.6398,-.5146,.2259;2.6367,-2.5354,-.7914;3.8623,-2.3646,-.2374;2.2293,-3.3695,-1.3549;4.733,-3.0138,-.24;3.8625,-1.1358,.3844;1.8895,-1.4121,-.5063;2.2666,.8396,.8183;2.958,1.2275,1.7391;1.1282,1.7837,.2984;.4579,2.655,1.185;.7848,1.8977,-1.066;-.5052,3.56,.7462;.7095,2.6193,2.2489;-.1743,2.8033,-1.5157;1.3121,1.2819,-1.8005;-.8286,3.6396,-.6102;-1.003,4.2162,1.4649;-5.4779,-1.9202,1.1995;-5.6262,-.8732,1.4737;-6.1962,-2.6544,1.5718;-4.4505,-2.2895,.4344;-4.2849,-3.3315,.1507;-3.4314,-1.3517,-.1074;-2.5027,-1.7115,-.791;-3.6508,-.0846,.2352;-2.7265,.8874,-.2375;-1.7527,.789,.2645;-2.5762,.7929,-1.3216;-3.1576,1.8644,.0021;-.403,2.8684,-2.5829;-1.576,4.356,-.9599;4.9826,-.5538,1.0825;5.187,.4555,.697;4.7765,-.4727,2.1601;5.8659,-1.1868,.9309;.4656,-1.3127,-.7466;-.0173,-.8364,.1151;.2311,-.717,-1.6391;.0413,-2.3154,-.8701; 0.3967225 0.1974125 0.1457564 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= 398 398 398 398 398 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -867.499547166318 -867.499547166 1 0.7622 8.582217976308e+02 -4.924208915783e+03 1.743562371618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572533834 LenY= 1572373393 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. 0.7622 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. 12131 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= 4.46D-14 1.00D-09 XBig12= 2.06D+02 5.39D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.46D-14 1.00D-09 XBig12= 2.69D+01 9.61D-01. 120 vectors produced by pass 2 Test12= 4.46D-14 1.00D-09 XBig12= 7.32D-01 1.35D-01. 120 vectors produced by pass 3 Test12= 4.46D-14 1.00D-09 XBig12= 1.20D-02 1.68D-02. 120 vectors produced by pass 4 Test12= 4.46D-14 1.00D-09 XBig12= 1.13D-04 1.12D-03. 120 vectors produced by pass 5 Test12= 4.46D-14 1.00D-09 XBig12= 8.04D-07 7.56D-05. 120 vectors produced by pass 6 Test12= 4.46D-14 1.00D-09 XBig12= 7.23D-09 5.57D-06. 65 vectors produced by pass 7 Test12= 4.46D-14 1.00D-09 XBig12= 7.20D-11 5.60D-07. 10 vectors produced by pass 8 Test12= 4.46D-14 1.00D-09 XBig12= 5.69D-13 4.61D-08. 3 vectors produced by pass 9 Test12= 4.46D-14 1.00D-09 XBig12= 4.94D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 918 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.036 -53.071 231.548 -0.106 15.835 158.964 224.720 -46.052 224.615 -1.966 22.336 201.168 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 H H N N B H C C C C H C H C H C H H C H C O O C H H H H H C H H H C H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 1 13 1 1 13 1 13 17 17 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.02789 -0.00348 -0.00410 -0.00036 -0.00038 0.05932 0.05407 0.04810 -0.00684 -0.03636 0.02406 0.02723 -0.01112 -0.00123 -0.01130 -0.00105 0.01581 0.00058 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00008 -0.00001 -0.00000 -0.00001 0.00002 0.00060 -0.00128 -0.00562 0.00164 0.00306 0.00026 -0.00410 0.00128 0.00270 0.00071 -31.35329 -3.91352 -4.61328 -1.59974 -1.68616 19.16563 17.46911 68.99266 -30.59619 -40.87462 27.04988 30.61253 -12.50155 -5.49954 -12.70104 -4.69357 17.77369 2.61213 0.00464 -0.00164 -0.00203 -0.00759 0.00270 0.03743 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0397 18.3972 29.8896 45.1212 51.2836 58.7714 63.0430 78.8206 96.9936 105.5413 127.8332 152.7881 160.8656 184.3762 195.3688 210.6520 223.8794 231.4994 245.3249 258.0121 293.7754 345.9328 354.7567 423.2892 461.3284 485.9160 516.1500 538.7970 585.5942 603.6356 611.9474 623.5045 636.6108 645.5468 697.3141 713.7972 729.4067 745.1159 775.5971 805.0767 841.2559 842.9471 851.4957 882.9471 898.6154 948.9698 1002.8013 1008.4607 1013.1906 1018.4644 1024.4379 1030.4102 1036.2996 1056.2802 1060.2388 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Gaussian 16 8-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C15H20BN2O2)] 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 0 250.98369999999994 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chk=48_COOMe_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 1 1 14 14 11 1 12 12 12 12 1 12 1 12 1 12 1 1 12 1 12 16 16 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 1 0 1 1 0 1 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1020 A 900 A 900 1360 1020 73 72 1454.9549360743 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 -0.0297367067 0.000000 2.262418 0.000000 2.265313 1.355756 0.000000 3.289072 1.085954 2.219311 0.000000 3.293068 2.219707 1.086056 2.763689 0.000000 1.380513 2.200867 1.377196 3.268327 2.162083 0.000000 1.380076 1.378978 2.207201 2.160370 3.274448 2.182291 0.000000 1.524440 3.757436 3.731930 4.737120 4.695859 2.576212 2.639419 0.000000 2.329309 4.545929 4.198450 5.588888 5.005518 2.870186 3.626362 1.215059 0.000000 2.751806 4.702984 4.997098 5.522822 6.024973 4.000866 3.382318 1.567690 2.394394 0.000000 3.965711 5.966035 6.229716 6.773740 7.241663 5.157681 4.631500 2.588757 2.931760 1.412267 0.000000 3.305927 4.812222 5.322130 5.469346 6.355567 4.558241 3.533863 2.620271 3.611151 1.411563 2.397389 0.000000 5.173383 7.027762 7.425841 7.740140 8.463171 6.423181 5.658999 3.884426 4.291881 2.454296 1.392553 2.776902 0.000000 4.200007 6.287166 6.400085 7.152812 7.356265 5.245778 5.023461 2.763851 2.693167 2.162827 1.093735 3.393323 2.149023 0.000000 4.686232 6.076838 6.680990 6.626192 7.716695 5.951653 4.800749 3.906648 4.784200 2.455041 2.777766 1.393646 2.407981 3.871330 0.000000 3.016031 4.164699 4.716376 4.761886 5.708839 4.138040 3.043982 2.822182 3.903927 2.165888 3.395353 1.093956 3.870099 4.306875 2.145935 0.000000 5.476001 7.083242 7.628542 7.683314 8.679653 6.767560 5.737446 4.411508 5.067184 2.845905 2.418200 2.417675 1.396699 3.403103 1.395555 3.399739 0.000000 6.098050 7.995203 8.359225 8.714508 9.385176 7.313300 6.627959 4.744538 4.969686 3.438025 2.156433 3.870065 1.093207 2.469282 3.401113 4.963163 2.160809 0.000000 8.295914 8.377961 9.460540 8.247818 10.369695 9.408662 7.579343 8.230446 9.020230 7.627075 7.494490 7.676658 7.413944 7.745478 7.603398 8.084407 7.470118 7.599432 0.000000 8.367365 8.727509 9.756174 8.714389 10.715906 9.554573 7.790728 8.103069 8.841483 7.352703 7.039030 7.431604 6.812280 7.275913 7.223252 7.968937 6.908289 6.875756 1.092426 0.000000 9.190518 9.144360 10.223967 8.947907 11.084117 10.241698 8.440336 9.186670 9.944660 8.658240 8.521535 8.741514 8.466877 8.715408 8.693759 9.123633 8.554906 8.613134 1.092490 1.872768 0.000000 7.312117 7.196696 8.340240 6.999126 9.236655 8.392810 6.469166 7.420144 8.304069 6.908818 7.007446 6.869694 7.062537 7.349415 6.929995 7.138426 7.025921 7.434491 1.333146 2.113791 2.115208 0.000000 7.476118 7.030642 8.213486 6.685964 9.031870 8.441258 6.499083 7.795241 8.704406 7.449082 7.707295 7.384227 7.882489 8.047237 7.570250 7.511078 7.817999 8.334648 2.124913 3.097233 2.476129 1.092606 0.000000 6.137712 6.220221 7.364810 6.137666 8.332867 7.313588 5.336108 6.174605 7.133428 5.548446 5.731543 5.408681 5.780641 6.202194 5.463994 5.683546 5.651561 6.274614 2.493900 2.746970 3.487242 1.487173 2.171353 0.000000 5.377055 5.205092 6.422343 5.045680 7.372578 6.498363 4.411580 5.643098 6.697658 5.156272 5.633527 4.889789 5.843104 6.189906 5.131238 4.952998 5.609786 6.517396 3.585738 3.948103 4.484809 2.372689 2.585964 1.207978 0.000000 6.305355 6.825959 7.865656 6.920587 8.893469 7.587932 5.745145 6.017518 6.903633 5.131668 5.028894 5.029701 4.841452 5.511651 4.846833 5.535522 4.748647 5.198140 2.763588 2.461213 3.856023 2.353831 3.309280 1.330760 2.240081 0.000000 5.565760 6.386422 7.347616 6.627919 8.417995 6.920561 5.163975 5.103745 6.027954 3.993664 3.910080 3.746520 3.611758 4.581207 3.437712 4.348392 3.363858 4.117032 4.185452 3.799475 5.277939 3.676449 4.514234 2.351000 2.666571 1.422225 0.000000 4.582028 5.606546 6.459481 5.980922 7.535196 5.937075 4.324794 4.057599 4.955542 3.047977 3.035830 3.072183 3.076818 3.653770 3.117302 3.728239 3.121700 3.707980 4.700166 4.385092 5.771546 4.096857 4.837711 2.745681 2.815859 2.089754 1.099993 0.000000 5.595617 6.207500 7.252534 6.357605 8.311699 6.934420 5.046626 5.294710 6.339073 4.162778 4.353912 3.547173 4.027618 5.184532 3.138200 3.948059 3.415259 4.686028 4.704939 4.459977 5.775759 4.012156 4.700792 2.608563 2.560992 2.085281 1.098475 1.787086 0.000000 6.270570 7.318635 8.198840 7.632432 9.279907 7.643860 6.038762 5.580214 6.389339 4.296810 3.885426 4.084698 3.234827 4.535636 3.476390 4.854573 2.991738 3.509013 4.597914 3.969089 5.667130 4.371873 5.318864 3.229570 3.720890 2.023949 1.094474 1.788626 1.799553 0.000000 5.347188 6.453714 7.146942 6.881036 8.152775 6.559896 5.281103 4.776058 5.715619 3.438450 3.870911 2.157328 3.401664 4.964406 1.093300 2.463854 2.160396 4.308286 7.936754 7.598470 9.017967 7.217367 7.808980 5.753980 5.347446 5.216377 3.850163 3.775315 3.259083 3.908732 0.000000 6.549976 8.078813 8.675500 8.620917 9.728093 7.844994 6.744338 5.503929 6.134323 3.938650 3.410476 3.409986 2.165909 4.305339 2.164415 4.300909 1.092755 2.495549 7.699292 7.047759 8.769359 7.373586 8.226148 6.061936 6.140206 5.045071 3.725175 3.775460 3.718502 3.104059 2.494576 0.000000 2.494757 3.597375 2.505221 4.631375 2.804059 1.442461 3.581656 3.063942 2.775391 4.575490 5.547914 5.314834 6.866730 5.448716 6.679435 5.015422 7.363458 7.663355 10.550022 10.620761 11.384903 9.613308 9.719524 8.535043 7.802569 8.687559 7.952938 6.916354 8.045384 8.560240 7.358762 8.443540 0.000000 2.766082 4.202931 3.252841 5.252534 3.622143 2.093864 3.976141 2.948057 2.578828 4.289208 5.238373 4.956607 6.483967 5.209524 6.257230 4.683597 6.930807 7.283540 10.937929 10.922199 11.832761 10.024291 10.215515 8.842514 8.126662 8.866401 7.980222 6.961186 8.028476 8.491250 6.915824 7.981153 1.099602 0.000000 2.882480 4.188687 3.187994 5.218763 3.495664 2.104404 4.040734 3.134062 2.524838 4.676296 5.420657 5.653376 6.793987 5.109732 6.982489 5.546880 7.483574 7.474798 10.400610 10.433041 11.202970 9.561253 9.711846 8.560622 7.951843 8.653123 7.993374 6.914918 8.233261 8.548088 7.777324 8.567742 1.100116 1.780647 0.000000 3.369947 3.900345 2.601297 4.818121 2.447970 2.077290 4.234210 4.132028 3.864911 5.627589 6.638527 6.270503 7.947118 6.543115 7.641401 5.855966 8.395595 8.755570 11.370738 11.509201 12.167959 10.387093 10.404199 9.356557 8.560069 9.605593 8.916103 7.898790 8.958899 9.570607 8.251682 9.469955 1.097237 1.792332 1.791031 0.000000 2.512017 2.492154 3.592134 2.776859 4.621784 3.584598 1.447433 3.213269 4.340915 3.334555 4.412971 3.242064 5.187905 4.949082 4.235854 2.925641 5.120490 6.133295 6.283452 6.498649 7.180117 5.149457 5.239011 3.949228 2.995301 4.406480 3.910116 3.218731 3.743861 4.876719 4.648469 6.028968 4.932037 5.244323 5.266821 5.656298 0.000000 2.678834 3.279055 4.184584 3.691152 5.237556 3.900584 2.086431 2.918831 3.968523 2.865448 3.682446 3.084447 4.468172 4.125886 3.991423 3.150237 4.606421 5.321915 5.671797 5.771201 6.603465 4.676216 4.943590 3.459921 2.786453 3.712444 3.230413 2.382390 3.356570 4.143522 4.599300 5.526898 5.100418 5.393753 5.224479 5.949827 1.096656 0.000000 3.053019 3.132444 4.226698 3.333077 5.244004 4.178098 2.125195 3.550302 4.756961 3.288181 4.404232 2.733443 4.952174 5.145446 3.545661 2.278182 4.600169 5.957723 6.488311 6.634849 7.441307 5.356270 5.516589 4.020274 3.030189 4.356854 3.644947 3.134766 3.203338 4.565136 3.761377 5.427920 5.478154 5.602973 5.929136 6.211002 1.098334 1.775693 0.000000 3.346075 2.605905 3.873291 2.476559 4.784995 4.191201 2.088991 4.213803 5.278859 4.398785 5.394598 4.282692 6.118088 5.875819 5.163713 3.926956 6.023822 7.014622 5.907755 6.300295 6.707018 4.677508 4.559643 3.683766 2.615949 4.453084 4.280032 3.760688 4.088586 5.335225 5.477494 6.865246 5.597455 6.050760 5.916067 6.200250 1.095682 1.778035 1.783887 0.000000 C15H20BN2O2(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 0 250.98369999999994 AuxInfo=1/0/N:33,37,17,13,15,11,12,3,2,10,1,8,6,7;19,27,22,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(13,14);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HC3O1OCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s22;s24;s24;s26;s27;s27;s27;s15;s17;s6;s33;s33;s33;s7;s37;s37;s37;/rC:2.6398,-.5146,.2259;2.6367,-2.5354,-.7914;3.8623,-2.3646,-.2374;2.2293,-3.3695,-1.3549;4.733,-3.0138,-.24;3.8625,-1.1358,.3844;1.8895,-1.4121,-.5063;2.2666,.8396,.8183;2.958,1.2275,1.7391;1.1282,1.7837,.2984;.4579,2.655,1.185;.7848,1.8977,-1.066;-.5052,3.56,.7462;.7095,2.6193,2.2489;-.1743,2.8033,-1.5157;1.3121,1.2819,-1.8005;-.8286,3.6396,-.6102;-1.003,4.2162,1.4649;-5.4779,-1.9202,1.1995;-5.6262,-.8732,1.4737;-6.1962,-2.6544,1.5718;-4.4505,-2.2895,.4344;-4.2849,-3.3315,.1507;-3.4314,-1.3517,-.1074;-2.5027,-1.7115,-.791;-3.6508,-.0846,.2352;-2.7265,.8874,-.2375;-1.7527,.789,.2645;-2.5762,.7929,-1.3216;-3.1576,1.8644,.0021;-.403,2.8684,-2.5829;-1.576,4.356,-.9599;4.9826,-.5538,1.0825;5.187,.4555,.697;4.7765,-.4727,2.1601;5.8659,-1.1868,.9309;.4656,-1.3127,-.7466;-.0173,-.8364,.1151;.2311,-.717,-1.6391;.0413,-2.3154,-.8701; 0.3967225 0.1974125 0.1457564 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= 1004 1004 1004 1004 1004 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -868.002528532227 -868.218770013634 -0.216241481407 -868.442361486904 -0.223591473269 -868.442636908902 -0.000275421999 -868.442697198218 -0.000060289316 -868.442711088729 -0.000013890511 -868.442711752037 -0.000000663308 -868.442711945360 -0.000000193323 -868.442711966589 -0.000000021229 -868.442711972816 -0.000000006227 -868.442711975054 -0.000000002238 -868.442711975915 -0.000000000861 -868.442711976271 -0.000000000356 -868.442711976410 -0.000000000139 -868.442711976438 -0.000000000027 -868.442711976 15 0.7625 8.637335406934e+02 -4.931497451003e+03 1.744395998966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570761194 LenY= 1569719774 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. 0.7625 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 H H N N B H C C C C H C H C H C H H C H C O O C H H H H H C H H H C H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 1 13 1 1 13 1 13 17 17 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.02791 -0.00448 -0.00481 -0.00038 -0.00039 0.02962 0.02504 0.01004 -0.00743 -0.02283 0.01294 0.01533 -0.00534 -0.00118 -0.00545 -0.00104 0.00579 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00008 0.00004 -0.00001 -0.00002 0.00003 0.00058 -0.00126 -0.00365 0.00160 0.00304 0.00026 -0.00236 0.00124 0.00264 0.00073 -31.37777 -5.04146 -5.40593 -1.71416 -1.74507 9.56941 8.08903 14.40316 -33.22016 -25.66802 14.55203 17.22949 -5.99833 -5.27477 -6.12137 -4.65962 6.50489 2.53054 0.00131 -0.00177 -0.00219 -0.00410 0.00328 0.02653 0.00676 -0.05130 0.04360 -0.02599 -0.08425 0.12765 2.58188 -5.64208 -4.10377 7.13466 13.57944 1.16445 -2.65622 5.53678 11.81184 3.26249 -11.19637 -1.79892 -1.92897 -0.61165 -0.62268 3.41460 2.88637 5.13941 -11.85378 -9.15899 5.19253 6.14791 -2.14035 -1.88217 -2.18426 -1.66267 2.32111 0.90296 0.00047 -0.00063 -0.00078 -0.00146 0.00117 0.00947 0.00241 -0.01831 0.01556 -0.00927 -0.03006 0.04555 0.92128 -2.01323 -1.46433 2.54583 4.84548 0.41550 -0.94781 1.97566 4.21476 1.16414 -10.46650 -1.68165 -1.80322 -0.57178 -0.58209 3.19201 2.69821 4.80438 -11.08105 -8.56193 4.85404 5.74714 -2.00083 -1.75948 -2.04187 -1.55428 2.16980 0.84410 0.00044 -0.00059 -0.00073 -0.00137 0.00109 0.00885 0.00225 -0.01711 0.01454 -0.00867 -0.02810 0.04258 0.86122 -1.88200 -1.36887 2.37987 4.52961 0.38842 -0.88602 1.84687 3.94001 1.08825 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 -0.028873 -0.009322 -0.006833 -0.001978 0.002058 -0.165717 -0.174346 0.022843 -0.004053 -0.019120 0.003097 0.040002 -0.008039 -0.002693 -0.011410 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0.51128 0.51563 0.51869 0.52581 0.52972 0.53353 0.54008 0.54336 0.54953 0.55171 0.55643 0.55965 0.56443 0.56784 0.57195 0.57891 0.58363 0.58666 0.59154 0.59623 0.60257 0.60417 0.61025 0.61467 0.61657 0.62593 0.62865 0.63528 0.63666 0.65081 0.65761 0.65980 0.66373 0.67513 0.67778 0.68307 0.68902 0.69692 0.69842 0.70408 0.70787 0.71498 0.72211 0.72564 0.73231 0.73374 0.74351 0.74900 0.75492 0.75766 0.76545 0.76813 0.77040 0.77227 0.78270 0.78808 0.79235 0.80250 0.81241 0.81994 0.82845 0.83188 0.83752 0.84400 0.85695 0.86726 0.87281 0.87834 0.88733 0.89004 0.90991 0.91578 0.92359 0.92564 0.93307 0.93707 0.94199 0.94724 0.95093 0.95580 0.96530 0.96790 0.96951 0.98552 0.99701 0.99943 1.00285 1.01733 1.02225 1.02617 1.03425 1.03937 1.04120 1.05112 1.05748 1.06204 1.06233 1.07281 1.07585 1.08369 1.09095 1.09611 1.10667 1.11143 1.11556 1.12303 1.12797 1.12896 1.13658 1.14300 1.15130 1.15620 1.16155 1.16407 1.17292 1.17798 1.18206 1.18906 1.19474 1.20112 1.20492 1.21031 1.22034 1.22232 1.23171 1.23654 1.23962 1.24599 1.25604 1.26302 1.26744 1.27715 1.28106 1.29054 1.30080 1.30476 1.31236 1.31885 1.32378 1.32631 1.33424 1.33805 1.34607 1.35000 1.35271 1.36374 1.36730 1.37497 1.38376 1.38699 1.39540 1.40021 1.40215 1.40537 1.41208 1.42294 1.42938 1.43362 1.44137 1.44429 1.44797 1.45493 1.45945 1.46388 1.46566 1.47885 1.48660 1.49554 1.50193 1.50612 1.51186 1.52098 1.52509 1.52801 1.53936 1.54068 1.54653 1.55618 1.55795 1.56387 1.56665 1.57446 1.58223 1.58539 1.59119 1.59691 1.59896 1.60722 1.61723 1.63080 1.64467 1.64656 1.65536 1.66470 1.67107 1.68014 1.68502 1.68828 1.69273 1.70299 1.70637 1.71039 1.71758 1.72954 1.73135 1.74033 1.74759 1.75895 1.76565 1.77402 1.77688 1.78287 1.78694 1.80238 1.81063 1.81696 1.83020 1.83305 1.84041 1.85175 1.86002 1.86696 1.87143 1.87772 1.88892 1.89842 1.90437 1.92166 1.92551 1.93583 1.94926 1.96077 1.96758 1.97127 1.97796 1.98336 2.00323 2.00974 2.03228 2.04820 2.05941 2.07503 2.08268 2.08671 2.09256 2.10682 2.11662 2.11769 2.13086 2.13999 2.15031 2.16267 2.17497 2.17939 2.18079 2.19310 2.21372 2.21479 2.24542 2.24857 2.26246 2.26926 2.27522 2.30498 2.30766 2.31120 2.32660 2.34549 2.36414 2.38175 2.39440 2.40228 2.40945 2.42588 2.43981 2.46079 2.46531 2.47422 2.48293 2.49668 2.49874 2.50298 2.51084 2.51989 2.52467 2.54680 2.55474 2.56189 2.58723 2.59438 2.60943 2.61314 2.61564 2.62221 2.63846 2.65377 2.66233 2.67343 2.67802 2.68714 2.69157 2.70922 2.71190 2.72384 2.73084 2.74468 2.75733 2.76594 2.77075 2.77817 2.78604 2.79901 2.80378 2.81269 2.81522 2.82208 2.83297 2.84368 2.84664 2.85283 2.85964 2.86347 2.86738 2.86878 2.87746 2.88389 2.89778 2.90260 2.91012 2.92055 2.92456 2.92938 2.93320 2.93758 2.93900 2.94813 2.95464 2.96510 2.96790 2.97551 2.97997 2.98405 2.99232 3.00070 3.00140 3.01268 3.02087 3.02683 3.03823 3.04126 3.04978 3.06415 3.07233 3.07620 3.07759 3.08513 3.09525 3.09783 3.10336 3.10894 3.11125 3.11704 3.12402 3.12615 3.13179 3.14246 3.15431 3.15721 3.16026 3.16436 3.17641 3.17703 3.18210 3.18650 3.19390 3.20003 3.20241 3.21147 3.21239 3.21646 3.22377 3.23214 3.24462 3.24706 3.25107 3.25895 3.26266 3.26827 3.27510 3.27670 3.28060 3.29196 3.29717 3.30164 3.31256 3.31819 3.32420 3.33375 3.33614 3.33962 3.34511 3.35524 3.35578 3.36618 3.37364 3.37613 3.37903 3.39160 3.39408 3.40128 3.41408 3.42118 3.42897 3.43489 3.43953 3.44378 3.44464 3.44979 3.46254 3.46478 3.46829 3.47409 3.47937 3.48906 3.49635 3.49857 3.51673 3.51901 3.52957 3.53391 3.53767 3.54631 3.55352 3.55962 3.56262 3.57001 3.57699 3.58254 3.58713 3.59261 3.59590 3.59942 3.60725 3.61769 3.62003 3.64306 3.64366 3.64801 3.65746 3.65848 3.66771 3.67847 3.69561 3.70104 3.70514 3.71548 3.71945 3.73131 3.74069 3.74492 3.75389 3.75809 3.76170 3.77308 3.78061 3.78454 3.78857 3.80368 3.80894 3.81473 3.82105 3.83098 3.83702 3.84536 3.84708 3.86149 3.86163 3.87018 3.87301 3.88423 3.88480 3.89243 3.90672 3.91048 3.92001 3.92578 3.93070 3.93338 3.94551 3.94759 3.95321 3.95781 3.96284 3.97476 3.97886 3.99143 3.99352 4.00592 4.01160 4.01642 4.02005 4.02697 4.03526 4.04536 4.05308 4.05417 4.06757 4.07354 4.07941 4.08471 4.09729 4.10410 4.11123 4.11567 4.12223 4.13338 4.13585 4.14375 4.14603 4.15082 4.15591 4.16743 4.18104 4.18629 4.19139 4.19681 4.21123 4.22003 4.22932 4.23394 4.24186 4.25993 4.26414 4.26956 4.27325 4.28527 4.29443 4.30665 4.31026 4.32011 4.32115 4.32887 4.33856 4.34082 4.34275 4.35855 4.36447 4.36802 4.37906 4.38694 4.38949 4.40144 4.41034 4.41305 4.41659 4.42712 4.43059 4.43511 4.44230 4.45729 4.46267 4.47516 4.48401 4.48722 4.50590 4.51031 4.52830 4.54836 4.55425 4.56846 4.59469 4.60628 4.62292 4.63095 4.64089 4.66270 4.66675 4.67428 4.68138 4.69604 4.70796 4.71970 4.72750 4.72958 4.73822 4.74491 4.74772 4.75568 4.76857 4.77387 4.80532 4.81390 4.82158 4.83694 4.84620 4.85826 4.87085 4.88135 4.89754 4.90142 4.90640 4.91359 4.91550 4.92988 4.94773 4.95653 4.97068 4.98095 4.98329 4.99738 5.00267 5.02416 5.03063 5.04326 5.05105 5.05894 5.07507 5.08039 5.08855 5.09480 5.09694 5.12107 5.12679 5.13743 5.14121 5.15188 5.16602 5.17325 5.18875 5.19783 5.22106 5.22480 5.23292 5.23454 5.26688 5.27939 5.28201 5.29029 5.30278 5.31149 5.31510 5.32661 5.34692 5.35766 5.38255 5.38831 5.39766 5.41413 5.42475 5.42530 5.43263 5.43847 5.44989 5.45546 5.45888 5.47174 5.47624 5.47785 5.50434 5.50641 5.51772 5.52735 5.53151 5.54390 5.55366 5.56920 5.58142 5.59777 5.60487 5.60903 5.61044 5.63476 5.66211 5.67429 5.68148 5.68712 5.69634 5.70907 5.73697 5.74477 5.75604 5.76207 5.77660 5.79683 5.81541 5.83859 5.85346 5.91850 5.92258 5.94639 6.02773 6.04132 6.08502 6.10202 6.12235 6.13915 6.17105 6.22129 6.22216 6.26598 6.29086 6.30583 6.32737 6.33137 6.49067 6.50772 6.56220 6.66523 6.69475 6.73978 6.82172 6.85107 6.90189 7.06142 7.08890 7.20822 7.29717 7.53222 7.59422 15.95228 22.88852 22.96608 22.99117 23.17444 23.26197 23.29974 23.38025 23.38488 23.46272 23.68275 23.69630 23.77234 23.78470 23.82580 24.06410 33.19399 33.32256 44.08274 44.37619 2-A. 0.2354 -3.3029 0.0043 3.3113 -93.0468 -115.8941 -119.1796 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 NSF 2024-10-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-868.442712 S2=0.762464 S2-1=0. S2A=0.750137 RMSD=8.529e-09 Dipole=0.5541015,-1.1766504,-0.0750965 Quadrupole=14.4541763,-8.0515457,-6.4026305,-0.3854674,-5.003908,-1.7472424 PG=C01 [X(C15H20B1N2O2)] 0 2.9408594115 0.4816351921 -0.107146328 0 3.5400989195 -1.3952283759 -1.2192745322 0 4.680310979 -0.7937392044 -0.7995121408 0 3.3941143224 -2.3168377243 -1.7748112767 0 5.7189010726 -1.0815294142 -0.9337660786 0 4.3147274213 0.3469469051 -0.1199150449 0 2.4797520971 -0.6227046717 -0.7944769653 0 2.1812791606 1.6033228685 0.5919752238 0 2.7948824261 2.2103332342 1.4471936488 0 0.7240767474 2.0717541129 0.2531748011 0 -0.0996573642 2.6337079263 1.2532585394 0 0.1963482235 2.0616699894 -1.05598986 0 -1.3706270096 3.1289614762 0.9729657184 0 0.2776491809 2.6852164534 2.2785601741 0 -1.072511985 2.5589268896 -1.3475000135 0 0.8146628596 1.6846334488 -1.8759102219 0 -1.8665480965 3.0940571712 -0.3322586803 0 -1.9782762638 3.5544471138 1.7759759981 0 -3.9370640836 -3.7878700151 1.7060499004 0 -4.4174261462 -2.8683560641 2.0483086609 0 -4.2903466541 -4.7354574843 2.1193352196 0 -2.9489545726 -3.753068125 0.8117863546 0 -2.4554681775 -4.6615390769 0.4583192507 0 -2.4118488445 -2.5052598797 0.20666173 0 -1.5083770932 -2.4981074983 -0.5951481613 0 -3.0288591687 -1.4071640333 0.636086647 0 -2.5831665764 -0.1624236793 0.1119640653 0 -1.5851469729 0.0971013313 0.4948325725 0 -2.5445608245 -0.1888608966 -0.9855137684 0 -3.3041267768 0.589175078 0.4484001004 0 -1.4397021619 2.5432065662 -2.377174031 0 -2.8590537433 3.4915863964 -0.5581289364 0 5.2271586387 1.2921223782 0.475742223 0 5.0046915605 2.3090669191 0.121543342 0 5.1410440893 1.2858659067 1.5724643046 0 6.2531376019 1.0250356046 0.1929692801 0 1.0977334261 -1.0468122195 -0.866727102 0 0.5864995262 -0.7843471956 0.0673000653 0 0.5556141728 -0.5715577549 -1.6953266468 0 1.0515198785 -2.134289569 -0.9923323521