Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 54 55 290 (5D, 7F) def2SVP 87 87 C1[X(C11H16BN2O)] C1[X(C11H16BN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 186.94149999999993 0 2 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.3245,-1.771,-1.4849;.4947,-1.9144,-.4475;.2532,-.669,-2.0421;-1.439,-1.398,-1.0389;-2.0893,-.9344,-1.8226;-2.1088,-2.122,-.1361;-3.4541,-1.7945,.1271;-4.0722,-1.901,-.7733;-3.7944,-2.5171,.8804;-3.5573,-.789,.5499;1.7102,.2506,.171;2.7652,.4599,-.79;3.7073,-.7907,.7838;1.9495,-.9298,1.9738;3.947,-.1369,-.378;2.6904,1.0885,-1.5649;4.3877,-1.3817,1.39;4.8674,-.0557,-.9515;2.3763,-.6158,1.1127;-.1859,1.6996,-.9421;-.6404,.4331,1.3399;-1.3772,2.3241,-.7811;.3936,1.926,-1.8459;-1.8093,1.1122,1.4278;-.4101,-.2813,2.1238;-2.2609,2.1254,.4044;-1.748,3.0413,-1.5333;-2.5012,.9462,2.2626;-2.4438,3.0971,.9106;.4581,1.0122,.3496;-3.2813,1.848,.0465; /usr/local/CompChem/Gaussian/g16/g16 Output=53_a_OlefOMe.log chk=53_a_OlefOMe.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 12 1 1 12 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 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 (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 1 1 1 2 3 3 4 4 6 7 7 7 10 10 11 11 11 12 12 13 13 13 14 15 20 20 20 21 21 21 22 22 24 24 26 26 2 3 4 11 20 23 5 6 7 8 9 10 28 31 12 19 30 15 16 15 17 19 19 18 22 23 30 24 25 30 26 27 26 28 29 31 1.3296 1.3633 1.2571 2.5588 2.6482 2.6062 1.1189 1.3371 1.4093 1.0974 1.0979 1.0956 2.657 2.6988 1.4424 1.4426 1.4764 1.3865 1.0006 1.3545 1.0862 1.3821 1.0111 1.0875 1.3547 1.0972 1.5987 1.3547 1.0854 1.5883 1.4918 1.1036 1.5093 1.0969 1.1108 1.1164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 1 1 5 4 6 6 6 8 8 9 7 7 28 2 2 2 12 12 19 11 11 15 15 15 17 12 12 13 11 11 13 3 3 22 22 23 24 24 25 20 20 26 21 21 26 22 22 22 24 24 29 10 11 11 20 10 1 1 1 2 3 3 4 4 4 6 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 26 26 26 28 30 30 30 31 3 4 4 11 20 23 5 6 6 7 8 9 10 9 10 10 28 31 31 12 19 30 19 30 30 15 16 16 17 19 19 13 18 18 13 14 14 22 30 23 30 30 25 30 30 26 27 27 26 28 28 24 29 31 29 31 31 24 20 21 21 26 98.3387 107.5375 106.309 112.9551 118.8794 142.8376 112.9319 121.5369 113.9587 118.5818 111.2163 105.7284 112.0462 108.9275 110.6521 108.0582 144.1556 144.594 56.0454 108.0111 82.4693 93.6013 100.6247 128.7624 128.4922 111.2842 123.5359 124.3495 129.0845 108.2698 122.6359 108.165 122.1729 129.6595 111.424 123.203 124.7412 127.4072 83.3538 117.8546 117.1565 122.7886 117.7884 117.0324 122.9232 123.6385 120.9338 115.4189 123.4127 121.1833 115.402 116.809 110.0674 108.652 109.115 108.9109 102.2915 81.8968 117.7551 118.291 112.453 106.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 4 2 2 4 4 2 2 3 3 1 1 1 1 1 1 5 4 4 4 6 6 8 8 9 9 7 31 7 28 2 2 19 19 30 30 2 2 12 12 30 30 2 2 12 12 19 19 11 11 16 16 17 17 19 19 15 15 17 17 3 3 23 23 30 30 3 3 22 22 23 23 25 25 30 30 24 24 25 25 20 20 20 27 27 27 21 21 21 28 28 28 21 26 22 24 29 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 26 26 26 2 2 3 3 3 3 4 4 4 4 11 11 11 20 20 6 6 7 7 7 10 10 10 10 10 10 28 28 31 31 12 12 12 12 12 12 19 19 19 19 19 19 30 30 30 30 30 30 15 15 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 30 30 30 30 30 30 24 24 24 24 30 30 30 30 26 26 26 26 26 26 26 26 26 26 26 26 28 28 31 31 31 11 11 20 23 20 23 5 6 5 6 12 19 30 22 30 7 7 8 9 10 28 31 28 31 28 31 24 24 26 26 15 16 15 16 15 16 13 14 13 14 13 14 20 21 20 21 20 21 13 18 13 18 12 18 12 18 11 14 11 14 26 27 26 27 26 27 11 21 11 21 11 21 26 28 26 28 11 20 11 20 24 29 31 24 29 31 22 29 31 22 29 31 10 10 10 10 10 22.2875 -87.8317 -76.9554 -80.3555 34.1574 30.7573 161.3077 -57.7086 56.7749 -162.2415 -76.4295 -175.2059 56.4235 -60.5509 58.7484 -167.7015 -27.081 61.3657 179.453 -63.0636 -40.6953 66.8303 -165.4377 -57.912 75.3862 -177.0882 80.0692 -58.1679 -94.1407 43.545 -90.0187 100.0264 -4.5625 -174.5174 159.7525 -10.2024 111.6671 -77.0643 4.6574 175.926 -159.7181 11.5505 -86.6191 54.0383 29.9874 170.6447 -169.8582 -29.2008 2.9806 -177.5598 172.8381 -7.7024 179.0034 -0.4024 0.1389 -179.2668 -3.2144 -174.3224 177.8322 6.7243 87.6288 -93.4998 -179.2156 -0.3443 -15.5824 163.289 47.1024 -95.7392 175.9746 33.133 -21.2641 -164.1056 -179.4922 -0.0354 17.0511 -163.4921 -176.4038 -33.7792 21.0597 163.6843 -3.3097 121.805 -126.9402 177.7621 -57.1231 54.1317 2.5683 -123.0243 126.066 -176.9173 57.4902 -53.4196 -93.1648 86.3333 105.9704 -22.2597 -137.6583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 305 A 290 A 487 305 947.3005287481 31 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 72 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00022 0.00055 0.00151 0.00344 0.00393 0.00641 0.00815 0.01026 0.01196 0.01244 0.01415 0.01432 0.01559 0.01596 0.01651 0.01770 0.01938 0.01964 0.02182 0.02421 0.02539 0.03025 0.03144 0.03509 0.03929 0.03989 0.04611 0.05236 0.05621 0.05932 0.06516 0.06953 0.07629 0.08231 0.09655 0.11330 0.11747 0.12585 0.12702 0.14826 0.15073 0.15736 0.15934 0.15979 0.15996 0.16014 0.16186 0.16818 0.17316 0.18375 0.19944 0.21412 0.22055 0.22488 0.23129 0.23805 0.24575 0.27354 0.28743 0.30270 0.31749 0.32349 0.32708 0.32783 0.33232 0.33340 0.33871 0.33986 0.34103 0.34429 0.35113 0.35271 0.35685 0.37179 0.37698 0.38739 0.44070 0.44614 0.46926 0.47624 0.48475 0.49694 0.54308 0.54837 0.58899 0.64730 -9.95355975e-10 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.06346 2.05904 2.51377 7.41805 9.61204 10.06590 2.07346 2.57065 2.66551 2.08382 2.07322 2.08463 5.71937 8.64676 2.59553 2.59264 2.87623 2.61051 1.90751 2.56322 2.05123 2.60577 1.92639 2.05088 2.55414 2.07792 2.93160 2.55425 2.07460 2.93135 2.84234 2.07405 2.84137 2.07527 2.09567 2.09770 2.07664 2.11761 2.08851 1.28990 1.47477 1.60204 2.14311 2.13202 2.00638 2.01476 1.93502 1.87358 1.93883 1.90340 1.91061 1.90151 2.63873 2.64379 0.55541 1.73814 0.89807 1.93425 1.81061 2.24042 2.23197 1.94270 2.14156 2.19856 2.27356 1.87132 2.13828 1.86070 2.14255 2.27987 1.93898 2.11952 2.18254 1.99572 1.02959 2.02726 2.09807 2.15744 2.03663 2.10449 2.14099 2.16367 2.10839 2.01110 2.15731 2.11072 2.01491 2.02042 1.90695 1.90538 1.90386 1.91135 1.80337 1.56753 2.14183 2.12127 2.02008 1.38261 1.89406 -1.21596 -2.10007 -1.93724 1.01048 1.17331 3.12496 0.04851 0.01516 -3.06129 -2.16688 2.37122 0.23362 -1.91192 0.04048 -2.68868 0.51331 1.21364 -2.99220 -0.91496 -1.22846 -0.01187 2.91198 -2.15462 0.83193 2.04852 1.19668 -0.93018 -1.18044 0.93127 -0.89928 2.26940 0.01639 -3.09812 -3.10556 0.06312 1.56762 -1.28071 -0.02761 -2.87594 3.09447 0.24615 -1.93775 1.19814 0.18975 -2.95755 -2.92767 0.20821 0.00058 -3.13055 3.11401 -0.01712 3.13121 -0.02198 -0.01750 3.11250 0.02906 2.86462 -3.11897 -0.28341 1.18627 -1.94718 3.12900 -0.00445 0.01704 -3.11641 1.29820 -1.83800 3.07710 -0.05910 -0.03256 3.11443 3.10430 -0.01208 0.01122 -3.10517 -3.09108 0.04519 0.10200 -3.04492 0.03922 2.19618 -2.12646 -3.11010 -0.95314 1.00740 -0.05414 -2.21271 2.10843 3.06351 0.90494 -1.05710 -0.72864 2.43620 2.01094 -0.21765 -2.24448 -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 -0.00000 -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 -0.00000 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 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00011 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00011 -0.00014 -0.00011 -0.00013 0.00004 0.00003 0.00004 0.00002 0.00015 0.00016 0.00023 0.00017 0.00007 0.00001 -0.00001 -0.00006 -0.00006 -0.00006 -0.00044 -0.00022 -0.00044 -0.00022 -0.00044 -0.00022 0.00057 0.00003 0.00032 0.00001 0.00019 0.00006 0.00001 -0.00011 -0.00001 -0.00014 -0.00005 -0.00011 -0.00001 -0.00007 0.00002 -0.00005 -0.00014 -0.00011 0.00000 0.00003 -0.00003 0.00001 -0.00002 -0.00000 0.00012 0.00013 0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00006 -0.00002 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00013 -0.00017 0.00004 0.00001 0.00005 0.00002 -0.00001 0.00000 0.00003 0.00005 -0.00006 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00005 -0.00009 -0.00008 -0.00008 2.06345 2.05905 2.51377 7.41847 9.61298 10.06665 2.07346 2.57065 2.66552 2.08382 2.07322 2.08464 5.71973 8.64672 2.59553 2.59264 2.87623 2.61050 1.90751 2.56322 2.05123 2.60577 1.92639 2.05088 2.55414 2.07792 2.93161 2.55425 2.07459 2.93134 2.84234 2.07405 2.84138 2.07527 2.09567 2.09771 2.07664 2.11761 2.08851 1.28980 1.47473 1.60202 2.14310 2.13202 2.00639 2.01476 1.93502 1.87358 1.93882 1.90340 1.91062 1.90151 2.63864 2.64399 0.55545 1.73813 0.89791 1.93439 1.81060 2.24042 2.23198 1.94271 2.14156 2.19856 2.27356 1.87132 2.13828 1.86070 2.14256 2.27986 1.93898 2.11953 2.18254 1.99589 1.02950 2.02727 2.09808 2.15743 2.03663 2.10449 2.14100 2.16366 2.10840 2.01110 2.15731 2.11070 2.01492 2.02042 1.90695 1.90538 1.90386 1.91134 1.80337 1.56742 2.14180 2.12130 2.02008 1.38264 1.89405 -1.21597 -2.10018 -1.93738 1.01037 1.17318 3.12501 0.04854 0.01520 -3.06127 -2.16673 2.37138 0.23385 -1.91175 0.04055 -2.68867 0.51330 1.21358 -2.99226 -0.91502 -1.22890 -0.01209 2.91154 -2.15483 0.83149 2.04830 1.19726 -0.93014 -1.18012 0.93128 -0.89909 2.26946 0.01641 -3.09823 -3.10557 0.06298 1.56757 -1.28083 -0.02761 -2.87601 3.09449 0.24610 -1.93790 1.19803 0.18975 -2.95752 -2.92770 0.20822 0.00056 -3.13055 3.11413 -0.01698 3.13124 -0.02197 -0.01748 3.11250 0.02905 2.86468 -3.11899 -0.28336 1.18626 -1.94719 3.12900 -0.00445 0.01706 -3.11640 1.29806 -1.83817 3.07713 -0.05909 -0.03251 3.11445 3.10429 -0.01208 0.01125 -3.10512 -3.09114 0.04516 0.10199 -3.04490 0.03920 2.19617 -2.12647 -3.11012 -0.95315 1.00740 -0.05415 -2.21273 2.10842 3.06348 0.90491 -1.05713 -0.72870 2.43615 2.01085 -0.21773 -2.24457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000991 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.875891e-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 1 1 1 2 3 3 4 4 6 7 7 7 10 10 11 11 11 12 12 13 13 13 14 15 20 20 20 21 21 21 22 22 24 24 26 26 2 3 4 11 20 23 5 6 7 8 9 10 28 31 12 19 30 15 16 15 17 19 19 18 22 23 30 24 25 30 26 27 26 28 29 31 1.0919 1.0896 1.3302 3.9255 5.0865 5.3266 1.0972 1.3603 1.4105 1.1027 1.0971 1.1031 3.0266 4.5757 1.3735 1.372 1.522 1.3814 1.0094 1.3564 1.0855 1.3789 1.0194 1.0853 1.3516 1.0996 1.5513 1.3516 1.0978 1.5512 1.5041 1.0975 1.5036 1.0982 1.109 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 1 5 4 6 6 6 8 8 9 7 7 28 2 2 2 12 12 19 11 11 15 15 15 17 12 12 13 11 11 13 3 3 22 22 23 24 24 25 20 20 26 21 21 26 22 22 22 24 24 29 10 11 11 20 10 1 1 1 2 3 3 4 4 4 6 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 26 26 26 28 30 30 30 31 3 4 4 11 20 23 5 6 6 7 8 9 10 9 10 10 28 31 31 12 19 30 19 30 30 15 16 16 17 19 19 13 18 18 13 14 14 22 30 23 30 30 25 30 30 26 27 27 26 28 28 24 29 31 29 31 31 24 20 21 21 26 118.9829 121.3299 119.6625 73.9059 84.4981 91.7902 122.7913 122.1559 114.9573 115.4373 110.8687 107.3481 111.0867 109.0566 109.47 108.9486 151.1882 151.4782 31.8228 99.5879 51.4557 110.8245 103.7401 128.3669 127.8823 111.3088 122.7026 125.9683 130.2654 107.2187 122.5147 106.6105 122.7594 130.6268 111.0954 121.4395 125.0501 114.3463 58.9912 116.1537 120.2106 123.6123 116.6901 120.5785 122.6698 123.9689 120.802 115.2276 123.6045 120.9351 115.446 115.7615 109.26 109.1703 109.0834 109.512 103.3255 89.813 122.7177 121.5396 115.742 79.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 4 2 2 4 4 2 2 3 3 1 1 1 1 1 1 5 4 4 4 6 6 8 8 9 9 7 31 7 28 2 2 19 19 30 30 2 2 12 12 30 30 2 2 12 12 19 19 11 11 16 16 17 17 19 19 15 15 17 17 3 3 23 23 30 30 3 3 22 22 23 23 25 25 30 30 24 24 25 25 20 20 20 27 27 27 21 21 21 28 28 28 21 26 22 24 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 26 26 2 2 3 3 3 3 4 4 4 4 11 11 11 20 20 6 6 7 7 7 10 10 10 10 10 10 28 28 31 31 12 12 12 12 12 12 19 19 19 19 19 19 30 30 30 30 30 30 15 15 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 30 30 30 30 30 30 24 24 24 24 30 30 30 30 26 26 26 26 26 26 26 26 26 26 26 26 28 28 31 31 11 11 20 23 20 23 5 6 5 6 12 19 30 22 30 7 7 8 9 10 28 31 28 31 28 31 24 24 26 26 15 16 15 16 15 16 13 14 13 14 13 14 20 21 20 21 20 21 13 18 13 18 12 18 12 18 11 14 11 14 26 27 26 27 26 27 11 21 11 21 11 21 26 28 26 28 11 20 11 20 24 29 31 24 29 31 22 29 31 22 29 31 10 10 10 10 108.5215 -69.6692 -120.3253 -110.9957 57.8961 67.2258 179.0471 2.7794 0.8686 -175.3991 -124.1532 135.8608 13.3854 -109.5449 2.3192 -154.05 29.4103 69.5362 -171.4402 -52.4233 -70.3858 -0.6801 166.844 -123.4504 47.6662 117.3718 68.565 -53.2952 -67.6343 53.3578 -51.5247 130.0271 0.9392 -177.509 -177.9355 3.6163 89.8178 -73.3794 -1.5818 -164.779 177.3003 14.1031 -111.025 68.6482 10.8716 -169.4552 -167.7434 11.9298 0.0332 -179.3673 178.4198 -0.9808 179.4051 -1.2591 -1.0025 178.3333 1.6648 164.1305 -178.7041 -16.2383 67.9685 -111.565 179.2787 -0.2548 0.9763 -178.5572 74.3811 -105.3096 176.3046 -3.3861 -1.8656 178.4437 177.8635 -0.6923 0.6427 -177.9131 -177.1057 2.589 5.8441 -174.4612 2.2471 125.8318 -121.8372 -178.1958 -54.6111 57.7199 -3.1021 -126.7792 120.8043 175.526 51.849 -60.5675 -41.748 139.5841 115.2183 -12.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0240706123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94149999999993 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1.356395 3.170556 0.000000 5.083249 5.152761 5.173747 5.304256 5.590402 5.595993 6.679986 7.584543 6.960361 6.603588 2.098451 1.009410 3.171594 4.057689 2.136637 0.000000 4.161500 3.429413 4.934271 4.485099 5.433853 4.050018 5.256826 5.938490 5.189861 5.880442 3.294192 3.263082 1.085462 2.561012 2.218387 4.216386 0.000000 5.262598 4.793025 5.555601 5.825257 6.522156 5.890559 7.174125 7.958948 7.304412 7.485315 3.300892 2.169942 2.221407 4.214509 1.085278 2.563372 2.764681 0.000000 3.395443 3.252661 4.125315 3.250340 3.913636 2.910482 4.022074 4.932699 4.106999 4.303723 1.371967 2.159614 1.378917 1.019403 2.201941 3.130215 2.165342 3.269427 0.000000 5.098693 5.719226 5.086473 4.726317 4.404199 5.160055 5.750631 6.651279 6.198165 5.193776 2.697347 3.228976 4.933628 4.366727 4.578213 2.997476 5.976371 5.366919 3.987166 0.000000 4.468266 5.057929 4.932653 3.520162 3.238210 3.363691 3.517452 4.527208 3.771872 2.906522 2.681941 3.982117 4.548128 2.968219 4.926991 4.393803 5.330277 5.973798 3.194581 2.627396 0.000000 5.853972 6.621621 5.776447 5.298818 4.716409 5.761520 6.078828 6.917549 6.568461 5.312570 3.913666 4.573738 6.172799 5.305409 5.911762 4.329010 7.182593 6.717782 5.104244 1.351594 2.915158 0.000000 5.470190 6.007377 5.326644 5.346181 5.120510 5.882658 6.631164 7.508708 7.095559 6.159805 3.005132 3.047582 5.052166 4.929782 4.409891 2.500888 6.129201 5.016762 4.365090 1.099590 3.657759 2.084726 0.000000 5.344775 6.089196 5.660191 4.307965 3.705621 4.295033 4.120494 4.995578 4.445014 3.216267 3.906800 5.119225 5.881986 4.272066 6.179963 5.362841 6.674801 7.199139 4.535487 2.922517 1.351650 2.547345 4.020799 0.000000 4.436160 4.885898 5.110015 3.376738 3.302193 2.806108 2.789850 3.867171 2.811039 2.359538 2.965637 4.324652 4.356663 2.498355 5.012494 4.924089 4.960608 6.089536 2.993758 3.649138 1.097828 4.010905 4.621216 2.089305 0.000000 6.028211 6.862507 6.090081 5.178004 4.444884 5.468243 5.432839 6.227043 5.880316 4.502056 4.494973 5.466443 6.683434 5.365907 6.705849 5.440438 7.593493 7.630696 5.433084 2.522085 2.517410 1.504103 3.486698 1.503591 3.485864 0.000000 6.671362 7.465402 6.454431 6.213122 5.579487 6.782376 7.107122 7.899246 7.636674 6.312289 4.824485 5.288863 7.061026 6.342080 6.655609 4.869463 8.098309 7.363404 6.079193 2.133225 4.009571 1.097541 2.398705 3.521335 5.103972 2.207742 0.000000 5.914901 6.659941 6.304199 4.737684 4.089636 4.554101 4.028375 4.812210 4.250688 3.026559 4.813658 6.088033 6.618842 4.815373 7.061767 6.399239 7.311235 8.108064 5.244213 4.016633 2.135204 3.522676 5.113240 1.098187 2.409639 2.210369 4.396672 0.000000 7.103064 7.909248 7.194625 6.211365 5.487778 6.383628 6.227961 7.037328 6.554573 5.261219 5.294236 6.219836 7.489798 6.195477 7.481252 6.127299 8.403616 8.383289 6.243358 3.258472 3.257729 2.143029 4.128996 2.140315 4.121868 1.108981 2.518470 2.502807 0.000000 4.190257 4.687635 4.488721 3.674052 3.583784 3.822718 4.467424 5.445971 4.803701 4.074253 1.522033 2.607336 3.747236 2.868577 3.755484 2.884855 4.716983 4.727600 2.600642 1.551338 1.551202 2.518644 2.346135 2.523177 2.334513 2.974146 3.531536 3.536078 3.789247 0.000000 6.089875 7.031218 6.029655 5.238730 4.339407 5.697627 5.569888 6.205644 6.161366 4.575666 5.215232 6.189328 7.343114 5.933180 7.401340 6.169777 8.220594 8.325308 6.091437 3.237312 3.231976 2.142682 4.108893 2.146617 4.122109 1.110055 2.536138 2.561850 1.740553 3.738484 0.000000 C11H16BN2O(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 0 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:1.8758,-1.3924,-1.9716;2.8953,-1.1663,-1.6523;1.5628,-1.1115,-2.9768;1.0048,-1.9688,-1.1479;-.0293,-2.1928,-1.4384;1.3128,-2.2567,.1455;.586,-3.321,.7189;.8798,-4.2842,.2698;.8219,-3.3384,1.7902;-.5,-3.1729,.5936;.564,1.2953,.3262;1.1288,2.4917,-.0429;2.8045,1.2714,.6798;1.5601,-.445,.9257;2.4939,2.4888,.1686;.5853,3.2652,-.3968;3.7639,.8587,.9755;3.1239,3.3451,-.0499;1.6266,.5635,.7926;-1.9496,1.6756,-.5754;-1.408,-.429,.9013;-3.2119,1.2086,-.6994;-1.7312,2.6238,-1.0874;-2.6913,-.8236,.7457;-.781,-1.0403,1.5634;-3.6966,-.0764,-.0862;-3.9616,1.7623,-1.2791;-3.0718,-1.7201,1.2531;-4.596,.1284,.5294;-.8921,.8652,.2193;-4.0813,-.7407,-.8881; 0.6457765 0.4992804 0.3331988 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= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 0.7669 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 C H H C H O C H H H C N C H C H H H N C C C H C H C H H H B H 13 1 1 13 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 -0.00218 0.00001 0.00011 0.00297 -0.00006 0.00075 0.00096 0.00000 -0.00001 -0.00002 0.02785 0.06025 -0.00298 -0.00302 -0.00223 -0.00298 -0.00057 -0.00061 0.06014 -0.03306 -0.03329 0.02755 0.00091 0.02922 0.00097 -0.01415 -0.00237 -0.00240 0.00907 0.10002 0.00862 -2.45479 0.05825 0.48187 3.34413 -0.28262 -0.45728 1.08457 0.01387 -0.05676 -0.08156 31.31168 19.46590 -3.34646 -13.51028 -2.50616 -13.32121 -2.54328 -2.71757 19.43031 -37.16921 -37.42319 30.96996 4.08210 32.84760 4.32626 -15.90551 -10.60063 -10.70894 40.55285 143.46383 38.54344 -0.87593 0.02079 0.17194 1.19327 -0.10085 -0.16317 0.38700 0.00495 -0.02025 -0.02910 11.17279 6.94592 -1.19410 -4.82080 -0.89426 -4.75334 -0.90751 -0.96970 6.93322 -13.26290 -13.35353 11.05085 1.45660 11.72084 1.54372 -5.67548 -3.78257 -3.82122 14.47027 51.19146 13.75326 -0.81883 0.01943 0.16074 1.11548 -0.09427 -0.15253 0.36177 0.00463 -0.01893 -0.02721 10.44445 6.49312 -1.11626 -4.50654 -0.83597 -4.44348 -0.84835 -0.90648 6.48125 -12.39831 -12.48303 10.33047 1.36164 10.95678 1.44309 -5.30551 -3.53599 -3.57212 13.52698 47.85438 12.85671 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 0.005311 -0.001772 -0.000606 -0.003050 0.000119 -0.003866 -0.000076 0.000581 0.000320 0.000987 -0.006621 -0.163466 -0.001875 -0.013088 -0.003606 -0.019681 0.001562 0.004781 -0.162244 0.026736 0.033325 -0.016381 0.000833 -0.016108 0.005736 0.000786 -0.005386 0.001136 0.000068 -0.038888 0.003875 -0.003582 0.006333 -0.002806 0.005218 0.000277 0.004436 0.001625 0.000075 0.000344 0.000869 0.049614 0.231280 0.012442 -0.005334 0.009753 0.002457 -0.000576 -0.003555 0.241559 -0.051676 -0.021638 0.049333 -0.001709 0.044688 -0.002867 -0.000372 0.002620 -0.005912 0.001012 0.081344 -0.002750 -0.001728 -0.004561 0.003413 -0.002168 -0.000396 -0.000571 -0.001549 -0.000656 -0.000664 -0.001856 -0.042993 -0.067815 -0.010567 0.018422 -0.006148 0.017224 -0.000987 -0.001227 -0.079315 0.024940 -0.011687 -0.032953 0.000876 -0.028580 -0.002869 -0.000415 0.002766 0.004776 -0.001080 -0.042455 -0.001125 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 0.004079 0.004067 0.001789 0.006765 0.000492 0.004240 0.001175 0.000839 0.000910 0.002314 0.122038 0.157669 0.014299 0.007602 0.013853 0.002153 -0.003148 0.000107 0.159429 -0.042101 -0.030074 0.089117 -0.005012 0.091835 0.000443 0.002068 -0.001203 0.005227 -0.002965 0.087773 -0.000335 0.002830 0.001384 0.003510 0.005156 0.001835 0.002632 0.000026 0.000375 -0.000299 0.000202 0.078289 0.087670 0.009343 -0.013322 0.010006 0.001719 0.003884 -0.004050 0.089994 -0.010324 -0.024049 0.054929 0.005424 0.053550 -0.006474 0.001212 0.007741 -0.009224 -0.001117 0.053956 0.000820 0.000042 0.002122 0.004094 0.009189 0.000907 0.008055 0.000882 0.000306 -0.000207 0.000585 0.099368 0.260834 0.013834 -0.008039 0.019398 -0.015634 -0.002589 0.000531 0.248770 -0.025139 -0.050569 0.071631 -0.002449 0.079589 -0.000344 0.001089 -0.007100 0.001420 0.000312 0.103833 -0.000924 -0.4048 0.8652 0.2959 -0.1397 -0.3784 0.9151 0.9037 0.3291 0.274 -0.0055 -0.0022 0.0077 -0.735 -0.292 1.027 -0.262 -0.104 0.366 -0.245 -0.097 0.343 1 C 13 -0.3086 -0.066 0.9489 0.8705 -0.4217 0.2537 0.3834 0.9043 0.1876 -0.0052 -0.0033 0.0085 -2.752 -1.781 4.534 -0.982 -0.636 1.618 -0.918 -0.594 1.512 2 H 1 -0.0155 0.8983 -0.4391 0.8968 -0.1817 -0.4033 0.4421 0.4001 0.8028 -0.0048 -0.0025 0.0074 -2.582 -1.359 3.941 -0.921 -0.485 1.406 -0.861 -0.453 1.315 3 H 1 -0.2531 -0.449 0.8569 0.8719 -0.4897 0.001 0.4193 0.7474 0.5154 -0.0085 -0.0068 0.0153 -1.141 -0.918 2.06 -0.407 -0.328 0.735 -0.381 -0.306 0.687 4 C 13 -0.6128 -0.1708 0.7716 -0.4547 0.8748 -0.1675 0.6463 0.4535 0.6137 -0.0021 -2.0E-4 0.0022 -1.096 -0.081 1.177 -0.391 -0.029 0.42 -0.366 -0.027 0.393 5 H 1 0.2895 -0.6336 0.7175 0.9088 -0.0533 -0.4138 0.3005 0.7718 0.5604 -0.0066 -0.0053 0.0119 0.479 0.384 -0.864 0.171 0.137 -0.308 0.16 0.128 -0.288 6 O 17 0.189 -0.3027 0.9342 0.8861 -0.3574 -0.2951 0.4232 0.8835 0.2007 -0.0018 -6.0E-4 0.0024 -0.246 -0.075 0.32 -0.088 -0.027 0.114 -0.082 -0.025 0.107 7 C 13 -0.1344 -0.2155 0.9672 -0.6137 0.7845 0.0895 0.778 0.5815 0.2377 -8.0E-4 -5.0E-4 0.0013 -0.414 -0.291 0.705 -0.148 -0.104 0.252 -0.138 -0.097 0.235 8 H 1 0.3679 -0.1316 0.9205 -0.617 0.706 0.3476 0.6957 0.6958 -0.1786 -8.0E-4 -6.0E-4 0.0013 -0.402 -0.295 0.697 -0.143 -0.105 0.249 -0.134 -0.098 0.233 9 H 1 0.2054 -0.348 0.9147 0.6762 -0.6252 -0.3897 0.7075 0.6985 0.1068 -0.002 -0.0013 0.0033 -1.085 -0.677 1.762 -0.387 -0.242 0.629 -0.362 -0.226 0.588 10 H 1 -0.1116 -0.4703 0.8754 0.8235 -0.5369 -0.1834 0.5563 0.7004 0.4472 -0.1064 -0.1036 0.21 -14.273 -13.905 28.178 -5.093 -4.962 10.055 -4.761 -4.638 9.399 11 C 13 0.6057 -0.545 0.5797 0.7418 0.1232 -0.6592 0.2879 0.8293 0.4789 -0.2214 -0.2152 0.4366 -8.54 -8.3 16.839 -3.047 -2.962 6.009 -2.849 -2.768 5.617 12 N 14 -0.2807 -0.2867 0.916 0.8259 -0.5583 0.0784 0.4889 0.7785 0.3935 -0.0178 -0.0107 0.0284 -2.383 -1.43 3.813 -0.85 -0.51 1.361 -0.795 -0.477 1.272 13 C 13 0.906 -0.3454 0.2445 0.2299 0.8868 0.4009 -0.3553 -0.307 0.8829 -0.0196 -0.007 0.0266 -10.448 -3.734 14.182 -3.728 -1.332 5.06 -3.485 -1.245 4.731 14 H 1 -0.0683 -0.5325 0.8437 0.8949 -0.4065 -0.1841 0.441 0.7424 0.5043 -0.0192 -0.012 0.0312 -2.577 -1.604 4.181 -0.919 -0.573 1.492 -0.859 -0.535 1.395 15 C 13 0.9779 -0.1732 -0.1171 0.209 0.827 0.5219 0.0064 -0.5348 0.845 -0.0203 -0.0069 0.0271 -10.814 -3.662 14.477 -3.859 -1.307 5.166 -3.607 -1.222 4.829 16 H 1 -0.4952 0.1937 0.8469 0.516 0.8499 0.1074 0.699 -0.4902 0.5207 -0.0038 -0.0028 0.0067 -2.054 -1.501 3.555 -0.733 -0.536 1.269 -0.685 -0.501 1.186 17 H 1 -0.2624 0.7965 -0.5448 0.3661 0.6045 0.7075 0.8928 -0.0138 -0.4502 -0.004 -0.0029 0.0068 -2.109 -1.53 3.64 -0.753 -0.546 1.299 -0.704 -0.51 1.214 18 H 1 0.8468 -0.0058 -0.5319 0.4435 -0.5445 0.7119 0.2938 0.8387 0.4585 -0.2199 -0.2135 0.4334 -8.48 -8.235 16.715 -3.026 -2.939 5.964 -2.829 -2.747 5.576 19 N 14 0.3846 0.8866 0.257 -0.1412 -0.2186 0.9655 0.9122 -0.4076 0.0411 -0.0772 0.0321 0.0451 -10.363 4.313 6.05 -3.698 1.539 2.159 -3.457 1.439 2.018 20 C 13 0.3201 0.7064 0.6313 -0.1653 -0.6145 0.7714 0.9328 -0.3513 -0.0799 -0.0805 0.0338 0.0467 -10.797 4.529 6.268 -3.853 1.616 2.237 -3.602 1.511 2.091 21 C 13 0.8034 -0.2526 -0.5392 0.2869 -0.6292 0.7223 0.5217 0.735 0.4331 -0.0813 -0.0735 0.1548 -10.903 -9.867 20.771 -3.891 -3.521 7.412 -3.637 -3.291 6.928 22 C 13 0.7088 0.6223 -0.3322 -0.2161 0.6398 0.7375 0.6715 -0.4509 0.588 -0.0061 -0.0028 0.0089 -3.26 -1.514 4.774 -1.163 -0.54 1.704 -1.087 -0.505 1.593 23 H 1 -0.6342 0.6807 -0.3666 -0.5749 -0.0981 0.8123 0.517 0.7259 0.4536 -0.0837 -0.0761 0.1598 -11.236 -10.211 21.447 -4.009 -3.644 7.653 -3.748 -3.406 7.154 24 C 13 0.4715 0.027 0.8815 -0.053 0.9986 -0.0023 0.8803 0.0457 -0.4723 -0.0063 -0.0029 0.0092 -3.384 -1.542 4.926 -1.208 -0.55 1.758 -1.129 -0.514 1.643 25 H 1 -0.5542 0.82 -0.1432 -0.4237 -0.1298 0.8965 0.7165 0.5575 0.4194 -0.002 -0.0011 0.0031 -0.263 -0.154 0.417 -0.094 -0.055 0.149 -0.088 -0.051 0.139 26 C 13 0.7837 -0.2356 -0.5747 0.5064 0.7781 0.3716 0.3597 -0.5823 0.7291 -0.0107 -0.0016 0.0123 -5.709 -0.829 6.538 -2.037 -0.296 2.333 -1.904 -0.276 2.181 27 H 1 -0.5955 0.6939 -0.4048 0.4653 0.7087 0.5304 -0.6549 -0.1275 0.7448 -0.0112 -0.0014 0.0126 -5.99 -0.756 6.746 -2.137 -0.27 2.407 -1.998 -0.252 2.25 28 H 1 0.7371 0.5499 0.3928 -0.1784 -0.4023 0.8979 -0.6518 0.7319 0.1985 -0.0027 -0.001 0.0037 -1.461 -0.533 1.994 -0.521 -0.19 0.711 -0.487 -0.178 0.665 29 H 1 -0.1794 -0.4182 0.8905 0.8922 -0.4505 -0.0318 0.4145 0.7888 0.4539 -0.1021 -0.0851 0.1872 -17.479 -14.577 32.056 -6.237 -5.201 11.438 -5.831 -4.862 10.693 30 B 11 7.51214478e-01 3.46810406e-01 4.39265043e-01 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 6 1 1 6 1 8 6 1 1 1 6 7 6 1 6 1 1 1 7 6 6 6 1 6 1 6 1 1 1 5 1 0.234717157 0.068987688 0.017688405 -0.044335723 -0.013978779 -0.065715282 -0.036934036 -0.077133806 0.018597895 -0.151976933 -0.007749026 -0.013378789 -0.002000169 0.014876528 0.018355352 -0.005088750 0.008080192 0.021817099 0.007912456 -0.006619566 0.003299207 -0.002584580 0.001255311 -0.003422612 -0.001722758 0.000190353 -0.000873600 0.000382330 0.005119024 -0.000277296 0.087054796 -0.014993185 0.009102621 -0.022157317 -0.015709227 0.038424471 -0.004408329 -0.001242684 0.000268672 -0.001256304 0.001521693 -0.001998769 -0.006516530 0.003182284 -0.004045642 -0.003427940 0.005474797 -0.005859143 -0.000950437 -0.000702689 -0.000007267 -0.001239297 -0.000830534 0.000193458 -0.013231850 0.024544770 -0.027550900 0.007834519 0.023538179 0.030109198 0.009218998 0.039602004 0.004435190 0.007335078 -0.001608372 -0.010578717 -0.001700767 0.000137939 -0.002106201 0.002285627 -0.005243911 -0.005452470 -0.000670712 -0.006892784 0.005725906 -0.006629410 0.001703343 0.008944413 -0.001889290 -0.006851218 -0.000317139 -0.003118223 -0.003648184 -0.002171236 0.001357070 -0.000411615 -0.000825565 -0.050483126 -0.034453217 -0.033816813 0.004224447 -0.000145308 0.001435553 0.234717157 0.035826907 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7676 0.7699 0.7694 0.7695 0.7697 0.7695 0.7696 0.7698 0.7702 0.7707 0.7716 0.7718 0.7718 0.7719 0.7720 0.7722 0.7723 0.7723 0.7726 0.7727 0.7729 0.7729 0.7737 0.7727 0.7731 0.7729 0.7732 0.7732 0.7729 0.7737 0.7730 0.7732 0.7733 0.7736 0.7733 0.7736 0.7732 0.7741 0.7732 0.7741 0.7737 0.7740 0.7732 0.7741 0.7740 0.7740 0.7740 0.7742 0.7741 0.7741 0.7740 0.7739 0.7738 0.7738 0.7738 0.7738 0.7739 0.7740 0.7740 0.7740 0.7739 0.7739 0.7739 0.7738 0.7738 0.7738 0.7738 0.7739 0.7739 0.7739 open 1 1 1 -637.644521452913 -637.644521639631 -0.000000186717 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NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 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. 0.7739 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C H H C H O C H H H C N C H C H H H N C C C H C H C H H H B H 13 1 1 13 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 0.00091 -0.00007 -0.00001 -0.00018 0.00013 -0.00102 -0.00017 -0.00001 0.00001 -0.00000 -0.01565 0.04901 -0.00454 -0.00166 -0.00270 -0.00261 -0.00030 -0.00048 0.04611 -0.04080 -0.04022 0.04088 0.00148 0.03976 0.00143 -0.02149 -0.00343 -0.00330 0.01263 0.03750 0.01386 1.02522 -0.30446 -0.03675 -0.19819 0.59554 0.61652 -0.18588 -0.04208 0.06696 -0.01461 -17.59442 15.83628 -5.10075 -7.44156 -3.03733 -11.64804 -1.33586 -2.15541 14.89996 -45.86172 -45.20967 45.96250 6.61142 44.69526 6.40578 -24.15854 -15.35210 -14.76492 56.43585 53.78221 61.95208 0.36582 -0.10864 -0.01311 -0.07072 0.21250 0.21999 -0.06632 -0.01502 0.02389 -0.00521 -6.27813 5.65078 -1.82007 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2.24615 2.25968 2.26719 2.27957 2.29080 2.32601 2.34299 2.36484 2.38349 2.40210 2.41440 2.41886 2.43374 2.44782 2.45472 2.48926 2.49500 2.50639 2.52249 2.54801 2.56901 2.59778 2.62136 2.69391 2.72455 2.73434 2.74140 2.74415 2.75954 2.77208 2.79960 2.83279 2.83765 2.84519 2.85916 2.89608 2.90935 2.94161 2.94499 2.97376 3.00347 3.00874 3.02491 3.04658 3.05333 3.06910 3.11203 3.13722 3.16587 3.17980 3.19638 3.27956 3.29407 3.46872 3.47589 3.49541 3.64331 3.68845 3.71024 -19.29624 -14.49401 -14.48413 -10.35663 -10.35291 -10.33971 -10.33949 -10.33788 -10.28564 -10.27854 -10.27002 -10.26767 -10.24648 -10.24549 -6.77531 -1.16674 -1.11912 -0.98548 -0.87531 -0.86474 -0.85411 -0.79472 -0.77987 -0.74961 -0.73939 -0.70679 -0.67150 -0.65784 -0.62276 -0.60672 -0.58358 -0.58263 -0.56344 -0.55804 -0.54634 -0.53292 -0.53130 -0.52165 -0.49672 -0.49430 -0.48369 -0.47567 -0.47305 -0.44786 -0.44216 -0.41680 -0.41488 -0.38939 -0.38679 -0.34161 -0.33821 -0.31633 -0.30592 -0.30170 0.02980 0.09097 0.10618 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1.63480 1.66775 1.67318 1.68739 1.68850 1.69785 1.69943 1.73322 1.74657 1.77004 1.78630 1.79048 1.80771 1.81782 1.83051 1.84330 1.85427 1.86797 1.87677 1.88392 1.89578 1.90099 1.91413 1.93334 1.93789 1.94312 1.94953 1.96271 1.97456 1.97860 1.98548 1.99442 2.00383 2.02084 2.02735 2.03240 2.04609 2.05154 2.08523 2.10243 2.10828 2.12883 2.14567 2.16409 2.16648 2.18915 2.21251 2.21499 2.24555 2.24819 2.26188 2.26865 2.28150 2.29244 2.32774 2.34309 2.36605 2.38382 2.40229 2.41566 2.42029 2.43779 2.45044 2.45731 2.48974 2.49798 2.50918 2.52266 2.55094 2.57205 2.60303 2.62546 2.69559 2.72511 2.73652 2.74368 2.74506 2.76317 2.77613 2.80544 2.83782 2.84150 2.84662 2.86112 2.89618 2.90943 2.94453 2.94733 2.98031 3.00418 3.00998 3.02810 3.04773 3.05388 3.07039 3.11430 3.13728 3.16859 3.17994 3.19891 3.28085 3.29409 3.47036 3.47684 3.49700 3.64616 3.68846 3.71182 2-A. 1.32242083e+00 -9.94455581e-02 -5.79527168e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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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)|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)|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) 0 2-A -637.6445217 0.773858 0. 0.750418 8.272E-9 2.209E-6 8.8279987,-3.5610757,-5.2669229,2.4259467,-3.6353268,-4.8212642 C01 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AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.1585,-2.2553,-1.9886;.6889,-2.9104,-1.7759;-.2554,-1.8241,-2.9845;-1.0485,-1.9484,-1.0488;-1.8999,-1.281,-1.232;-.9258,-2.3834,.2343;-2.1333,-2.4922,.9552;-2.7491,-3.3206,.5673;-1.8726,-2.6988,2.0007;-2.7094,-1.5527,.9086;1.3778,.4273,.172;2.611,.7429,-.3439;2.7957,-1.3354,.3385;.7226,-1.4472,.8332;3.4835,-.3237,-.2474;2.8291,1.6555,-.7161;3.1086,-2.3445,.5875;4.512,-.274,-.5901;1.5284,-.8643,.6092;.0004,2.6325,-.5462;-1.1151,.8732,1.0549;-1.1612,3.3231,-.5242;.8092,3.0635,-1.1539;-2.2376,1.6261,1.0411;-1.1191,-.006,1.7124;-2.3841,2.8868,.235;-1.2683,4.2607,-1.0847;-3.1076,1.3537,1.6534;-2.7121,3.7086,.9036;.1261,1.2917,.224;-3.2327,2.7782,-.4723; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 87 C1[X(C11H16BN2O)] 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 0 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.1585,-2.2553,-1.9886;.6889,-2.9104,-1.7759;-.2554,-1.8241,-2.9845;-1.0485,-1.9484,-1.0488;-1.8999,-1.281,-1.232;-.9258,-2.3834,.2343;-2.1333,-2.4922,.9552;-2.7491,-3.3206,.5673;-1.8726,-2.6988,2.0007;-2.7094,-1.5527,.9086;1.3778,.4273,.172;2.611,.7429,-.3439;2.7957,-1.3354,.3385;.7226,-1.4472,.8332;3.4835,-.3237,-.2474;2.8291,1.6555,-.7161;3.1086,-2.3445,.5875;4.512,-.274,-.5901;1.5284,-.8643,.6092;.0004,2.6325,-.5462;-1.1151,.8732,1.0549;-1.1612,3.3231,-.5242;.8092,3.0635,-1.1539;-2.2376,1.6261,1.0411;-1.1191,-.006,1.7124;-2.3841,2.8868,.235;-1.2683,4.2607,-1.0847;-3.1076,1.3537,1.6534;-2.7121,3.7086,.9036;.1261,1.2917,.224;-3.2327,2.7782,-.4723; 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 12 1 1 12 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "53_a_OlefOMe.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 1 1 1 2 3 3 4 4 6 7 7 7 10 10 11 11 11 12 12 13 13 13 14 15 20 20 20 21 21 21 22 22 24 24 26 26 2 3 4 11 20 23 5 6 7 8 9 10 28 31 12 19 30 15 16 15 17 19 19 18 22 23 30 24 25 30 26 27 26 28 29 31 1.0919 1.0896 1.3302 3.9255 5.0865 5.3266 1.0972 1.3603 1.4105 1.1027 1.0971 1.1031 3.0266 4.5757 1.3735 1.372 1.522 1.3814 1.0094 1.3564 1.0855 1.3789 1.0194 1.0853 1.3516 1.0996 1.5513 1.3516 1.0978 1.5512 1.5041 1.0975 1.5036 1.0982 1.109 1.1101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 1 1 5 4 6 6 6 8 8 9 7 7 28 2 2 2 12 12 19 11 11 15 15 15 17 12 12 13 11 11 13 3 3 22 22 23 24 24 25 20 20 26 21 21 26 22 22 22 24 24 29 10 11 11 20 10 1 1 1 2 3 3 4 4 4 6 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 26 26 26 28 30 30 30 31 3 4 4 11 20 23 5 6 6 7 8 9 10 9 10 10 28 31 31 12 19 30 19 30 30 15 16 16 17 19 19 13 18 18 13 14 14 22 30 23 30 30 25 30 30 26 27 27 26 28 28 24 29 31 29 31 31 24 20 21 21 26 118.9829 121.3299 119.6625 73.9059 84.4981 91.7902 122.7913 122.1559 114.9573 115.4373 110.8687 107.3481 111.0867 109.0566 109.47 108.9486 151.1882 151.4782 31.8228 99.5879 51.4557 110.8245 103.7401 128.3669 127.8823 111.3088 122.7026 125.9683 130.2654 107.2187 122.5147 106.6105 122.7594 130.6268 111.0954 121.4395 125.0501 114.3463 58.9912 116.1537 120.2106 123.6123 116.6901 120.5785 122.6698 123.9689 120.802 115.2276 123.6045 120.9351 115.446 115.7615 109.26 109.1703 109.0834 109.512 103.3255 89.813 122.7177 121.5396 115.742 79.2177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 4 2 2 4 4 2 2 3 3 1 1 1 1 1 1 5 4 4 4 6 6 8 8 9 9 7 31 7 28 2 2 19 19 30 30 2 2 12 12 30 30 2 2 12 12 19 19 11 11 16 16 17 17 19 19 15 15 17 17 3 3 23 23 30 30 3 3 22 22 23 23 25 25 30 30 24 24 25 25 20 20 20 27 27 27 21 21 21 28 28 28 21 26 22 24 29 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 26 26 26 2 2 3 3 3 3 4 4 4 4 11 11 11 20 20 6 6 7 7 7 10 10 10 10 10 10 28 28 31 31 12 12 12 12 12 12 19 19 19 19 19 19 30 30 30 30 30 30 15 15 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 30 30 30 30 30 30 24 24 24 24 30 30 30 30 26 26 26 26 26 26 26 26 26 26 26 26 28 28 31 31 31 11 11 20 23 20 23 5 6 5 6 12 19 30 22 30 7 7 8 9 10 28 31 28 31 28 31 24 24 26 26 15 16 15 16 15 16 13 14 13 14 13 14 20 21 20 21 20 21 13 18 13 18 12 18 12 18 11 14 11 14 26 27 26 27 26 27 11 21 11 21 11 21 26 28 26 28 11 20 11 20 24 29 31 24 29 31 22 29 31 22 29 31 10 10 10 10 10 108.5215 -69.6692 -120.3253 -110.9957 57.8961 67.2258 179.0471 2.7794 0.8686 -175.3991 -124.1532 135.8608 13.3854 -109.5449 2.3192 -154.05 29.4103 69.5362 -171.4402 -52.4233 -70.3858 -0.6801 166.844 -123.4504 47.6662 117.3718 68.565 -53.2952 -67.6343 53.3578 -51.5247 130.0271 0.9392 -177.509 -177.9355 3.6163 89.8178 -73.3794 -1.5818 -164.779 177.3003 14.1031 -111.025 68.6482 10.8716 -169.4552 -167.7434 11.9298 0.0332 -179.3673 178.4198 -0.9808 179.4051 -1.2591 -1.0025 178.3333 1.6648 164.1305 -178.7041 -16.2383 67.9685 -111.565 179.2787 -0.2548 0.9763 -178.5572 74.3811 -105.3096 176.3046 -3.3861 -1.8656 178.4437 177.8635 -0.6923 0.6427 -177.9131 -177.1057 2.589 5.8441 -174.4612 2.2471 125.8318 -121.8372 -178.1958 -54.6111 57.7199 -3.1021 -126.7792 120.8043 175.526 51.849 -60.5675 -41.748 139.5841 115.2183 -12.4704 -128.5994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00018 0.00039 0.00078 0.00155 0.00224 0.00369 0.00399 0.00441 0.00581 0.00759 0.00973 0.01112 0.01135 0.01175 0.01206 0.01396 0.01461 0.01698 0.01753 0.01822 0.01987 0.02167 0.02417 0.03021 0.03282 0.03531 0.03893 0.04444 0.04601 0.04931 0.05292 0.05840 0.06331 0.06558 0.07298 0.07997 0.08382 0.09767 0.09916 0.10113 0.10448 0.10563 0.10808 0.10982 0.11795 0.12070 0.12161 0.12950 0.13328 0.15431 0.17462 0.18925 0.20291 0.21076 0.21449 0.22067 0.23189 0.26318 0.27521 0.28508 0.30126 0.31703 0.32354 0.32820 0.33209 0.33316 0.34361 0.35017 0.35024 0.35099 0.35503 0.35563 0.36392 0.37835 0.38128 0.38440 0.39037 0.43394 0.44710 0.44868 0.45615 0.48641 0.49346 0.55914 0.58172 0.64975 Angle between quadratic step and forces= 74.90 degrees. 1 2 0.00017934 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.06346 2.05904 2.51377 7.41805 9.61204 10.06590 2.07346 2.57065 2.66551 2.08382 2.07322 2.08463 5.71937 8.64676 2.59553 2.59264 2.87623 2.61051 1.90751 2.56322 2.05123 2.60577 1.92639 2.05088 2.55414 2.07792 2.93160 2.55425 2.07460 2.93135 2.84234 2.07405 2.84137 2.07527 2.09567 2.09770 2.07664 2.11761 2.08851 1.28990 1.47477 1.60204 2.14311 2.13202 2.00638 2.01476 1.93502 1.87358 1.93883 1.90340 1.91061 1.90151 2.63873 2.64379 0.55541 1.73814 0.89807 1.93425 1.81061 2.24042 2.23197 1.94270 2.14156 2.19856 2.27356 1.87132 2.13828 1.86070 2.14255 2.27987 1.93898 2.11952 2.18254 1.99572 1.02959 2.02726 2.09807 2.15744 2.03663 2.10449 2.14099 2.16367 2.10839 2.01110 2.15731 2.11072 2.01491 2.02042 1.90695 1.90538 1.90386 1.91135 1.80337 1.56753 2.14183 2.12127 2.02008 1.38261 1.89406 -1.21596 -2.10007 -1.93724 1.01048 1.17331 3.12496 0.04851 0.01516 -3.06129 -2.16688 2.37122 0.23362 -1.91192 0.04048 -2.68868 0.51331 1.21364 -2.99220 -0.91496 -1.22846 -0.01187 2.91198 -2.15462 0.83193 2.04852 1.19668 -0.93018 -1.18044 0.93127 -0.89928 2.26940 0.01639 -3.09812 -3.10556 0.06312 1.56762 -1.28071 -0.02761 -2.87594 3.09447 0.24615 -1.93775 1.19814 0.18975 -2.95755 -2.92767 0.20821 0.00058 -3.13055 3.11401 -0.01712 3.13121 -0.02198 -0.01750 3.11250 0.02906 2.86462 -3.11897 -0.28341 1.18627 -1.94718 3.12900 -0.00445 0.01704 -3.11641 1.29820 -1.83800 3.07710 -0.05910 -0.03256 3.11443 3.10430 -0.01208 0.01122 -3.10517 -3.09108 0.04519 0.10200 -3.04492 0.03922 2.19618 -2.12646 -3.11010 -0.95314 1.00740 -0.05414 -2.21271 2.10843 3.06351 0.90494 -1.05710 -0.72864 2.43620 2.01094 -0.21765 -2.24448 -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 -0.00000 -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 -0.00000 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 -0.00000 -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 -0.00000 -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 -0.00000 -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 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0.00003 -0.00007 -0.00009 -0.00009 -0.00007 -0.00010 -0.00009 0.00007 0.00007 -0.00001 0.00000 0.00001 2.06345 2.05905 2.51378 7.41936 9.61284 10.06674 2.07346 2.57066 2.66552 2.08382 2.07322 2.08464 5.72001 8.64732 2.59552 2.59263 2.87624 2.61050 1.90751 2.56322 2.05123 2.60576 1.92639 2.05088 2.55414 2.07792 2.93160 2.55425 2.07460 2.93134 2.84234 2.07405 2.84138 2.07527 2.09567 2.09770 2.07666 2.11761 2.08849 1.28965 1.47485 1.60211 2.14311 2.13202 2.00639 2.01475 1.93502 1.87358 1.93883 1.90340 1.91061 1.90152 2.63882 2.64376 0.55537 1.73834 0.89785 1.93424 1.81060 2.24042 2.23198 1.94271 2.14156 2.19856 2.27356 1.87132 2.13829 1.86070 2.14256 2.27987 1.93899 2.11956 2.18256 1.99570 1.02953 2.02727 2.09807 2.15743 2.03664 2.10447 2.14100 2.16365 2.10840 2.01111 2.15731 2.11072 2.01490 2.02042 1.90696 1.90539 1.90387 1.91131 1.80338 1.56751 2.14177 2.12130 2.02010 1.38264 1.89407 -1.21594 -2.10032 -1.93750 1.01023 1.17305 3.12503 0.04859 0.01523 -3.06121 -2.16687 2.37141 0.23377 -1.91191 0.04048 -2.68840 0.51359 1.21351 -2.99233 -0.91508 -1.22823 -0.01167 2.91222 -2.15440 0.83217 2.04873 1.19653 -0.93014 -1.18062 0.93125 -0.89907 2.26940 0.01640 -3.09831 -3.10556 0.06291 1.56785 -1.28074 -0.02759 -2.87619 3.09449 0.24590 -1.93790 1.19799 0.18989 -2.95740 -2.92753 0.20836 0.00055 -3.13056 3.11420 -0.01691 3.13123 -0.02198 -0.01746 3.11252 0.02902 2.86487 -3.11899 -0.28315 1.18626 -1.94721 3.12902 -0.00445 0.01711 -3.11636 1.29821 -1.83798 3.07706 -0.05914 -0.03254 3.11445 3.10434 -0.01204 0.01132 -3.10507 -3.09112 0.04514 0.10202 -3.04490 0.03920 2.19618 -2.12644 -3.11011 -0.95313 1.00743 -0.05421 -2.21281 2.10835 3.06343 0.90484 -1.05719 -0.72857 2.43628 2.01092 -0.21765 -2.24448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001196 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.141614e-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 1 1 1 2 3 3 4 4 6 7 7 7 10 10 11 11 11 12 12 13 13 13 14 15 20 20 20 21 21 21 22 22 24 24 26 26 2 3 4 11 20 23 5 6 7 8 9 10 28 31 12 19 30 15 16 15 17 19 19 18 22 23 30 24 25 30 26 27 26 28 29 31 1.0919 1.0896 1.3302 3.9255 5.0865 5.3266 1.0972 1.3603 1.4105 1.1027 1.0971 1.1031 3.0266 4.5757 1.3735 1.372 1.522 1.3814 1.0094 1.3564 1.0855 1.3789 1.0194 1.0853 1.3516 1.0996 1.5513 1.3516 1.0978 1.5512 1.5041 1.0975 1.5036 1.0982 1.109 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 1 5 4 6 6 6 8 8 9 7 7 28 2 2 2 12 12 19 11 11 15 15 15 17 12 12 13 11 11 13 3 3 22 22 23 24 24 25 20 20 26 21 21 26 22 22 22 24 24 29 10 11 11 20 10 1 1 1 2 3 3 4 4 4 6 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 26 26 26 28 30 30 30 31 3 4 4 11 20 23 5 6 6 7 8 9 10 9 10 10 28 31 31 12 19 30 19 30 30 15 16 16 17 19 19 13 18 18 13 14 14 22 30 23 30 30 25 30 30 26 27 27 26 28 28 24 29 31 29 31 31 24 20 21 21 26 118.9829 121.3299 119.6625 73.9059 84.4981 91.7902 122.7913 122.1559 114.9573 115.4373 110.8687 107.3481 111.0867 109.0566 109.47 108.9486 151.1882 151.4782 31.8228 99.5879 51.4557 110.8245 103.7401 128.3669 127.8823 111.3088 122.7026 125.9683 130.2654 107.2187 122.5147 106.6105 122.7594 130.6268 111.0954 121.4395 125.0501 114.3463 58.9912 116.1537 120.2106 123.6123 116.6901 120.5785 122.6698 123.9689 120.802 115.2276 123.6045 120.9351 115.446 115.7615 109.26 109.1703 109.0834 109.512 103.3255 89.813 122.7177 121.5396 115.742 79.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 4 2 2 4 4 2 2 3 3 1 1 1 1 1 1 5 4 4 4 6 6 8 8 9 9 7 31 7 28 2 2 19 19 30 30 2 2 12 12 30 30 2 2 12 12 19 19 11 11 16 16 17 17 19 19 15 15 17 17 3 3 23 23 30 30 3 3 22 22 23 23 25 25 30 30 24 24 25 25 20 20 20 27 27 27 21 21 21 28 28 28 21 26 22 24 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 26 26 2 2 3 3 3 3 4 4 4 4 11 11 11 20 20 6 6 7 7 7 10 10 10 10 10 10 28 28 31 31 12 12 12 12 12 12 19 19 19 19 19 19 30 30 30 30 30 30 15 15 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 30 30 30 30 30 30 24 24 24 24 30 30 30 30 26 26 26 26 26 26 26 26 26 26 26 26 28 28 31 31 11 11 20 23 20 23 5 6 5 6 12 19 30 22 30 7 7 8 9 10 28 31 28 31 28 31 24 24 26 26 15 16 15 16 15 16 13 14 13 14 13 14 20 21 20 21 20 21 13 18 13 18 12 18 12 18 11 14 11 14 26 27 26 27 26 27 11 21 11 21 11 21 26 28 26 28 11 20 11 20 24 29 31 24 29 31 22 29 31 22 29 31 10 10 10 10 108.5215 -69.6692 -120.3253 -110.9957 57.8961 67.2258 179.0471 2.7794 0.8686 -175.3991 -124.1532 135.8608 13.3854 -109.5449 2.3192 -154.05 29.4103 69.5362 -171.4402 -52.4233 -70.3858 -0.6801 166.844 -123.4504 47.6662 117.3718 68.565 -53.2952 -67.6343 53.3578 -51.5247 130.0271 0.9392 -177.509 -177.9355 3.6163 89.8178 -73.3794 -1.5818 -164.779 177.3003 14.1031 -111.025 68.6482 10.8716 -169.4552 -167.7434 11.9298 0.0332 -179.3673 178.4198 -0.9808 179.4051 -1.2591 -1.0025 178.3333 1.6648 164.1305 -178.7041 -16.2383 67.9685 -111.565 179.2787 -0.2548 0.9763 -178.5572 74.3811 -105.3096 176.3046 -3.3861 -1.8656 178.4437 177.8635 -0.6923 0.6427 -177.9131 -177.1057 2.589 5.8441 -174.4612 2.2471 125.8318 -121.8372 -178.1958 -54.6111 57.7199 -3.1021 -126.7792 120.8043 175.526 51.849 -60.5675 -41.748 139.5841 115.2183 -12.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 54 944.8042547316 31 31 31 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 -0.0220093239 0.000000 1.091933 0.000000 1.089596 1.879505 0.000000 1.330230 2.114794 2.095551 0.000000 2.134094 3.106827 2.463859 1.097225 0.000000 2.355036 2.631606 3.335057 1.360331 2.077012 0.000000 3.552709 3.949410 4.415183 2.342738 2.511023 1.410530 0.000000 3.791896 4.180662 4.590525 2.717817 2.849300 2.076950 1.102711 0.000000 4.364504 4.568130 5.313390 3.246750 3.529983 2.028811 1.097101 1.791534 0.000000 3.923600 4.538490 4.609970 2.597432 2.304578 2.079943 1.103141 1.801056 1.790681 0.000000 3.771617 3.925463 4.207155 3.608577 3.953840 3.634639 4.633017 5.588802 4.866368 4.600903 0.000000 4.400510 4.369415 4.666788 4.596993 5.023236 4.755719 5.887423 6.787711 6.119199 5.928327 1.373494 0.000000 3.871555 3.374904 4.537726 4.132624 4.951578 3.867639 5.100316 5.893900 5.139482 5.538822 2.268375 2.195315 0.000000 3.064603 2.991520 3.958975 2.632478 3.342132 1.988018 3.043465 3.953824 3.108715 3.434427 2.092959 3.122249 2.134274 0.000000 4.475116 4.103277 4.870576 4.880661 5.555747 4.890362 6.139719 6.963451 6.275479 6.418587 2.274598 1.381420 1.356395 3.170556 0.000000 5.083249 5.152761 5.173747 5.304256 5.590402 5.595993 6.679986 7.584543 6.960361 6.603588 2.098451 1.009410 3.171594 4.057689 2.136637 0.000000 4.161500 3.429413 4.934271 4.485099 5.433853 4.050018 5.256826 5.938490 5.189861 5.880442 3.294192 3.263082 1.085462 2.561012 2.218387 4.216386 0.000000 5.262598 4.793025 5.555601 5.825257 6.522156 5.890559 7.174125 7.958948 7.304412 7.485315 3.300892 2.169942 2.221407 4.214509 1.085278 2.563372 2.764681 0.000000 3.395443 3.252661 4.125315 3.250340 3.913636 2.910482 4.022074 4.932699 4.106999 4.303723 1.371967 2.159614 1.378917 1.019403 2.201941 3.130215 2.165342 3.269427 0.000000 5.098693 5.719226 5.086473 4.726317 4.404199 5.160055 5.750631 6.651279 6.198165 5.193776 2.697347 3.228976 4.933628 4.366727 4.578213 2.997476 5.976371 5.366919 3.987166 0.000000 4.468266 5.057929 4.932653 3.520162 3.238210 3.363691 3.517452 4.527208 3.771872 2.906522 2.681941 3.982117 4.548128 2.968219 4.926991 4.393803 5.330277 5.973798 3.194581 2.627396 0.000000 5.853972 6.621621 5.776447 5.298818 4.716409 5.761520 6.078828 6.917549 6.568461 5.312570 3.913666 4.573738 6.172799 5.305409 5.911762 4.329010 7.182593 6.717782 5.104244 1.351594 2.915158 0.000000 5.470190 6.007377 5.326644 5.346181 5.120510 5.882658 6.631164 7.508708 7.095559 6.159805 3.005132 3.047582 5.052166 4.929782 4.409891 2.500888 6.129201 5.016762 4.365090 1.099590 3.657759 2.084726 0.000000 5.344775 6.089196 5.660191 4.307965 3.705621 4.295033 4.120494 4.995578 4.445014 3.216267 3.906800 5.119225 5.881986 4.272066 6.179963 5.362841 6.674801 7.199139 4.535487 2.922517 1.351650 2.547345 4.020799 0.000000 4.436160 4.885898 5.110015 3.376738 3.302193 2.806108 2.789850 3.867171 2.811039 2.359538 2.965637 4.324652 4.356663 2.498355 5.012494 4.924089 4.960608 6.089536 2.993758 3.649138 1.097828 4.010905 4.621216 2.089305 0.000000 6.028211 6.862507 6.090081 5.178004 4.444884 5.468243 5.432839 6.227043 5.880316 4.502056 4.494973 5.466443 6.683434 5.365907 6.705849 5.440438 7.593493 7.630696 5.433084 2.522085 2.517410 1.504103 3.486698 1.503591 3.485864 0.000000 6.671362 7.465402 6.454431 6.213122 5.579487 6.782376 7.107122 7.899246 7.636674 6.312289 4.824485 5.288863 7.061026 6.342080 6.655609 4.869463 8.098309 7.363404 6.079193 2.133225 4.009571 1.097541 2.398705 3.521335 5.103972 2.207742 0.000000 5.914901 6.659941 6.304199 4.737684 4.089636 4.554101 4.028375 4.812210 4.250688 3.026559 4.813658 6.088033 6.618842 4.815373 7.061767 6.399239 7.311235 8.108064 5.244213 4.016633 2.135204 3.522676 5.113240 1.098187 2.409639 2.210369 4.396672 0.000000 7.103064 7.909248 7.194625 6.211365 5.487778 6.383628 6.227961 7.037328 6.554573 5.261219 5.294236 6.219836 7.489798 6.195477 7.481252 6.127299 8.403616 8.383289 6.243358 3.258472 3.257729 2.143029 4.128996 2.140315 4.121868 1.108981 2.518470 2.502807 0.000000 4.190257 4.687635 4.488721 3.674052 3.583784 3.822718 4.467424 5.445971 4.803701 4.074253 1.522033 2.607336 3.747236 2.868577 3.755484 2.884855 4.716983 4.727600 2.600642 1.551338 1.551202 2.518644 2.346135 2.523177 2.334513 2.974146 3.531536 3.536078 3.789247 0.000000 6.089875 7.031218 6.029655 5.238730 4.339407 5.697627 5.569888 6.205644 6.161366 4.575666 5.215232 6.189328 7.343114 5.933180 7.401340 6.169777 8.220594 8.325308 6.091437 3.237312 3.231976 2.142682 4.108893 2.146617 4.122109 1.110055 2.536138 2.561850 1.740553 3.738484 0.000000 C11H16BN2O(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 0 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:1.8758,-1.3924,-1.9716;2.8953,-1.1663,-1.6523;1.5628,-1.1115,-2.9768;1.0048,-1.9688,-1.1479;-.0293,-2.1928,-1.4384;1.3128,-2.2567,.1455;.586,-3.321,.7189;.8798,-4.2842,.2698;.8219,-3.3384,1.7902;-.5,-3.1729,.5936;.564,1.2953,.3262;1.1288,2.4917,-.0429;2.8045,1.2714,.6798;1.5601,-.445,.9257;2.4939,2.4888,.1686;.5853,3.2652,-.3968;3.7639,.8587,.9755;3.1239,3.3451,-.0499;1.6266,.5635,.7926;-1.9496,1.6756,-.5754;-1.408,-.429,.9013;-3.2119,1.2086,-.6994;-1.7312,2.6238,-1.0874;-2.6913,-.8236,.7457;-.781,-1.0403,1.5634;-3.6966,-.0764,-.0862;-3.9616,1.7623,-1.2791;-3.0718,-1.7201,1.2531;-4.596,.1284,.5294;-.8921,.8652,.2193;-4.0813,-.7407,-.8881; 0.6457765 0.4992804 0.3331988 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -637.644521651170 -637.644521651 1 0.7739 6.306354152086e+02 -3.369374232064e+03 1.156312049797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 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. 0.7739 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9351 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.67D-14 1.04D-09 XBig12= 2.54D+02 7.92D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.67D-14 1.04D-09 XBig12= 2.26D+01 7.63D-01. 93 vectors produced by pass 2 Test12= 2.67D-14 1.04D-09 XBig12= 6.94D-01 1.42D-01. 93 vectors produced by pass 3 Test12= 2.67D-14 1.04D-09 XBig12= 1.19D-02 1.76D-02. 93 vectors produced by pass 4 Test12= 2.67D-14 1.04D-09 XBig12= 1.08D-04 8.09D-04. 93 vectors produced by pass 5 Test12= 2.67D-14 1.04D-09 XBig12= 9.41D-07 8.55D-05. 93 vectors produced by pass 6 Test12= 2.67D-14 1.04D-09 XBig12= 7.21D-09 5.78D-06. 54 vectors produced by pass 7 Test12= 2.67D-14 1.04D-09 XBig12= 6.11D-11 5.38D-07. 10 vectors produced by pass 8 Test12= 2.67D-14 1.04D-09 XBig12= 5.08D-13 4.93D-08. 3 vectors produced by pass 9 Test12= 2.67D-14 1.04D-09 XBig12= 4.68D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 718 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.801 36.604 146.173 9.084 -19.585 109.493 224.534 30.621 156.066 8.390 -22.631 127.501 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 C H H C H O C H H H C N C H C H H H N C C C H C H C H H H B H 13 1 1 13 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 0.00091 -0.00007 -0.00001 -0.00018 0.00013 -0.00102 -0.00017 -0.00001 0.00001 -0.00000 -0.01565 0.04901 -0.00454 -0.00166 -0.00270 -0.00261 -0.00030 -0.00048 0.04612 -0.04080 -0.04022 0.04088 0.00148 0.03976 0.00143 -0.02149 -0.00343 -0.00330 0.01263 0.03750 0.01386 1.02524 -0.30446 -0.03676 -0.19821 0.59554 0.61652 -0.18588 -0.04208 0.06696 -0.01461 -17.59447 15.83632 -5.10079 -7.44159 -3.03733 -11.64808 -1.33586 -2.15542 14.90003 -45.86151 -45.20966 45.96222 6.61136 44.69527 6.40578 -24.15846 -15.35201 -14.76492 56.43568 53.78215 61.95205 0.36583 -0.10864 -0.01312 -0.07073 0.21250 0.21999 -0.06633 -0.01502 0.02389 -0.00521 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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) 0 2-A -637.6445217 0.773858 0. 0.750418 3.477E-9 2.208E-6 0.259208 0.275368 -637.3691536 -637.3682095 -637.4315832 8.8279917,-3.5610648,-5.2669269,2.4259406,-3.6353215,-4.8212681 C01 [X(C11H16B1N2O1)] 0.7391629 -1.0910245 -0.1591996 -0.2063279 -0.1596781 0.1478572 -0.122797 -0.3005905 -0.1951445 0.116362 -0.111434 -0.3115177 0.0324556 0.1035741 0.0107878 0.0727761 0.1297008 0.0429746 -0.0324793 0.0793983 0.0599855 0.0674031 0.0426521 0.0043181 0.0348454 0.1003919 0.0858382 0.0113828 0.0380521 0.0119246 0.0751789 -0.1368632 -0.0085293 -0.0398299 0.1413527 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0.000004140 0.000001937 -0.000001051 0.000000205 0.000001253 0.000006485 -0.000003475 0.000001569 0.000002825 0.000001943 0.000001268 0.000002525 0.000000843 0.000003185 -0.000000840 -0.000001030 0.000000015 -0.000002682 0.000000834 0.000001476 0.000001184 0.000000425 0.000001512 0.000001439 -0.000000771 -0.000001097 -0.000007354 0.000001716 0.000000578 -0.000000904 -0.000001365 -0.000001044 0.000000289 -0.000001206 -0.000001279 -0.000003275 -0.000001577 -0.000000986 -0.000000261 -0.000001313 -0.000001849 -0.000001157 0.000000220 0.000000583 -0.000000369 0.000000502 0.000003879 -0.000002475 -0.000001447 -0.000001045 -0.000002106 0.000000800 0.000001511 -0.000000164 -0.000001445 -0.000001135 -0.000002020 -0.000005701 0.000001385 0.000003127 -0.000001041 -0.000003395 -0.000001009 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.1585,-2.2553,-1.9886;.6889,-2.9104,-1.7759;-.2554,-1.8241,-2.9845;-1.0485,-1.9484,-1.0488;-1.8999,-1.281,-1.232;-.9258,-2.3834,.2343;-2.1333,-2.4922,.9552;-2.7491,-3.3206,.5673;-1.8726,-2.6988,2.0007;-2.7094,-1.5527,.9086;1.3778,.4273,.172;2.611,.7429,-.3439;2.7957,-1.3354,.3385;.7226,-1.4472,.8332;3.4835,-.3237,-.2474;2.8291,1.6555,-.7161;3.1086,-2.3445,.5875;4.512,-.274,-.5901;1.5284,-.8643,.6092;.0004,2.6325,-.5462;-1.1151,.8732,1.0549;-1.1612,3.3231,-.5242;.8092,3.0635,-1.1539;-2.2376,1.6261,1.0411;-1.1191,-.006,1.7124;-2.3841,2.8868,.235;-1.2683,4.2607,-1.0847;-3.1076,1.3537,1.6534;-2.7121,3.7086,.9036;.1261,1.2917,.224;-3.2327,2.7782,-.4723; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C11H16BN2O)] 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 0 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.1585,-2.2553,-1.9886;.6889,-2.9104,-1.7759;-.2554,-1.8241,-2.9845;-1.0485,-1.9484,-1.0488;-1.8999,-1.281,-1.232;-.9258,-2.3834,.2343;-2.1333,-2.4922,.9552;-2.7491,-3.3206,.5673;-1.8726,-2.6988,2.0007;-2.7094,-1.5527,.9086;1.3778,.4273,.172;2.611,.7429,-.3439;2.7957,-1.3354,.3385;.7226,-1.4472,.8332;3.4835,-.3237,-.2474;2.8291,1.6555,-.7161;3.1086,-2.3445,.5875;4.512,-.274,-.5901;1.5284,-.8643,.6092;.0004,2.6325,-.5462;-1.1151,.8732,1.0549;-1.1612,3.3231,-.5242;.8092,3.0635,-1.1539;-2.2376,1.6261,1.0411;-1.1191,-.006,1.7124;-2.3841,2.8868,.235;-1.2683,4.2607,-1.0847;-3.1076,1.3537,1.6534;-2.7121,3.7086,.9036;.1261,1.2917,.224;-3.2327,2.7782,-.4723; chk=53_a_OlefOMe.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 12 1 1 12 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "53_a_OlefOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 780 A 689 A 689 1037 780 55 54 944.8042547316 31 31 31 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 -0.0220093239 0.000000 1.091933 0.000000 1.089596 1.879505 0.000000 1.330230 2.114794 2.095551 0.000000 2.134094 3.106827 2.463859 1.097225 0.000000 2.355036 2.631606 3.335057 1.360331 2.077012 0.000000 3.552709 3.949410 4.415183 2.342738 2.511023 1.410530 0.000000 3.791896 4.180662 4.590525 2.717817 2.849300 2.076950 1.102711 0.000000 4.364504 4.568130 5.313390 3.246750 3.529983 2.028811 1.097101 1.791534 0.000000 3.923600 4.538490 4.609970 2.597432 2.304578 2.079943 1.103141 1.801056 1.790681 0.000000 3.771617 3.925463 4.207155 3.608577 3.953840 3.634639 4.633017 5.588802 4.866368 4.600903 0.000000 4.400510 4.369415 4.666788 4.596993 5.023236 4.755719 5.887423 6.787711 6.119199 5.928327 1.373494 0.000000 3.871555 3.374904 4.537726 4.132624 4.951578 3.867639 5.100316 5.893900 5.139482 5.538822 2.268375 2.195315 0.000000 3.064603 2.991520 3.958975 2.632478 3.342132 1.988018 3.043465 3.953824 3.108715 3.434427 2.092959 3.122249 2.134274 0.000000 4.475116 4.103277 4.870576 4.880661 5.555747 4.890362 6.139719 6.963451 6.275479 6.418587 2.274598 1.381420 1.356395 3.170556 0.000000 5.083249 5.152761 5.173747 5.304256 5.590402 5.595993 6.679986 7.584543 6.960361 6.603588 2.098451 1.009410 3.171594 4.057689 2.136637 0.000000 4.161500 3.429413 4.934271 4.485099 5.433853 4.050018 5.256826 5.938490 5.189861 5.880442 3.294192 3.263082 1.085462 2.561012 2.218387 4.216386 0.000000 5.262598 4.793025 5.555601 5.825257 6.522156 5.890559 7.174125 7.958948 7.304412 7.485315 3.300892 2.169942 2.221407 4.214509 1.085278 2.563372 2.764681 0.000000 3.395443 3.252661 4.125315 3.250340 3.913636 2.910482 4.022074 4.932699 4.106999 4.303723 1.371967 2.159614 1.378917 1.019403 2.201941 3.130215 2.165342 3.269427 0.000000 5.098693 5.719226 5.086473 4.726317 4.404199 5.160055 5.750631 6.651279 6.198165 5.193776 2.697347 3.228976 4.933628 4.366727 4.578213 2.997476 5.976371 5.366919 3.987166 0.000000 4.468266 5.057929 4.932653 3.520162 3.238210 3.363691 3.517452 4.527208 3.771872 2.906522 2.681941 3.982117 4.548128 2.968219 4.926991 4.393803 5.330277 5.973798 3.194581 2.627396 0.000000 5.853972 6.621621 5.776447 5.298818 4.716409 5.761520 6.078828 6.917549 6.568461 5.312570 3.913666 4.573738 6.172799 5.305409 5.911762 4.329010 7.182593 6.717782 5.104244 1.351594 2.915158 0.000000 5.470190 6.007377 5.326644 5.346181 5.120510 5.882658 6.631164 7.508708 7.095559 6.159805 3.005132 3.047582 5.052166 4.929782 4.409891 2.500888 6.129201 5.016762 4.365090 1.099590 3.657759 2.084726 0.000000 5.344775 6.089196 5.660191 4.307965 3.705621 4.295033 4.120494 4.995578 4.445014 3.216267 3.906800 5.119225 5.881986 4.272066 6.179963 5.362841 6.674801 7.199139 4.535487 2.922517 1.351650 2.547345 4.020799 0.000000 4.436160 4.885898 5.110015 3.376738 3.302193 2.806108 2.789850 3.867171 2.811039 2.359538 2.965637 4.324652 4.356663 2.498355 5.012494 4.924089 4.960608 6.089536 2.993758 3.649138 1.097828 4.010905 4.621216 2.089305 0.000000 6.028211 6.862507 6.090081 5.178004 4.444884 5.468243 5.432839 6.227043 5.880316 4.502056 4.494973 5.466443 6.683434 5.365907 6.705849 5.440438 7.593493 7.630696 5.433084 2.522085 2.517410 1.504103 3.486698 1.503591 3.485864 0.000000 6.671362 7.465402 6.454431 6.213122 5.579487 6.782376 7.107122 7.899246 7.636674 6.312289 4.824485 5.288863 7.061026 6.342080 6.655609 4.869463 8.098309 7.363404 6.079193 2.133225 4.009571 1.097541 2.398705 3.521335 5.103972 2.207742 0.000000 5.914901 6.659941 6.304199 4.737684 4.089636 4.554101 4.028375 4.812210 4.250688 3.026559 4.813658 6.088033 6.618842 4.815373 7.061767 6.399239 7.311235 8.108064 5.244213 4.016633 2.135204 3.522676 5.113240 1.098187 2.409639 2.210369 4.396672 0.000000 7.103064 7.909248 7.194625 6.211365 5.487778 6.383628 6.227961 7.037328 6.554573 5.261219 5.294236 6.219836 7.489798 6.195477 7.481252 6.127299 8.403616 8.383289 6.243358 3.258472 3.257729 2.143029 4.128996 2.140315 4.121868 1.108981 2.518470 2.502807 0.000000 4.190257 4.687635 4.488721 3.674052 3.583784 3.822718 4.467424 5.445971 4.803701 4.074253 1.522033 2.607336 3.747236 2.868577 3.755484 2.884855 4.716983 4.727600 2.600642 1.551338 1.551202 2.518644 2.346135 2.523177 2.334513 2.974146 3.531536 3.536078 3.789247 0.000000 6.089875 7.031218 6.029655 5.238730 4.339407 5.697627 5.569888 6.205644 6.161366 4.575666 5.215232 6.189328 7.343114 5.933180 7.401340 6.169777 8.220594 8.325308 6.091437 3.237312 3.231976 2.142682 4.108893 2.146617 4.122109 1.110055 2.536138 2.561850 1.740553 3.738484 0.000000 C11H16BN2O(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 0 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:1.8758,-1.3924,-1.9716;2.8953,-1.1663,-1.6523;1.5628,-1.1115,-2.9768;1.0048,-1.9688,-1.1479;-.0293,-2.1928,-1.4384;1.3128,-2.2567,.1455;.586,-3.321,.7189;.8798,-4.2842,.2698;.8219,-3.3384,1.7902;-.5,-3.1729,.5936;.564,1.2953,.3262;1.1288,2.4917,-.0429;2.8045,1.2714,.6798;1.5601,-.445,.9257;2.4939,2.4888,.1686;.5853,3.2652,-.3968;3.7639,.8587,.9755;3.1239,3.3451,-.0499;1.6266,.5635,.7926;-1.9496,1.6756,-.5754;-1.408,-.429,.9013;-3.2119,1.2086,-.6994;-1.7312,2.6238,-1.0874;-2.6913,-.8236,.7457;-.781,-1.0403,1.5634;-3.6966,-.0764,-.0862;-3.9616,1.7623,-1.2791;-3.0718,-1.7201,1.2531;-4.596,.1284,.5294;-.8921,.8652,.2193;-4.0813,-.7407,-.8881; 0.6457765 0.4992804 0.3331988 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= 774 774 774 774 774 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -638.011507131568 -638.171650574629 -0.160143443062 -638.337637042081 -0.165986467452 -638.337887415450 -0.000250373369 -638.337935544344 -0.000048128894 -638.337944014210 -0.000008469866 -638.337944796727 -0.000000782517 -638.337945060028 -0.000000263301 -638.337945235224 -0.000000175196 -638.337945366027 -0.000000130803 -638.337945404615 -0.000000038589 -638.337945409981 -0.000000005366 -638.337945410739 -0.000000000758 -638.337945410903 -0.000000000163 -638.337945410964 -0.000000000061 -638.337945410978 -0.000000000014 -638.337945411 16 0.7725 6.348130700895e+02 -3.374788915036e+03 1.156855654128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571630370 LenY= 1571021190 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. 0.7725 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 C H H C H O C H H H C N C H C H H H N C C C H C H C H H H B H 13 1 1 13 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 0.00037 -0.00007 -0.00001 -0.00007 0.00012 -0.00070 -0.00013 -0.00001 0.00002 -0.00001 -0.02192 0.02213 -0.00455 -0.00159 -0.00394 -0.00263 -0.00034 -0.00050 0.01980 -0.02233 -0.02215 0.01375 0.00139 0.01356 0.00138 -0.01474 -0.00327 -0.00318 0.01331 0.00624 0.01462 0.41161 -0.32578 -0.05758 -0.07357 0.51496 0.42383 -0.14951 -0.03853 0.07144 -0.03492 -24.64075 7.14871 -5.11449 -7.08481 -4.42760 -11.77656 -1.49757 -2.23127 6.39604 -25.10021 -24.90601 15.45993 6.20028 15.24365 6.16838 -16.57173 -14.62071 -14.19400 59.50229 8.94883 65.37002 0.14687 -0.11625 -0.02055 -0.02625 0.18375 0.15123 -0.05335 -0.01375 0.02549 -0.01246 -8.79243 2.55084 -1.82498 -2.52804 -1.57988 -4.20217 -0.53437 -0.79617 2.28227 -8.95638 -8.88708 5.51649 2.21241 5.43931 2.20103 -5.91320 -5.21703 -5.06477 21.23190 3.19317 23.32565 0.13730 -0.10867 -0.01921 -0.02454 0.17177 0.14138 -0.04987 -0.01285 0.02383 -0.01165 -8.21927 2.38455 -1.70601 -2.36324 -1.47689 -3.92824 -0.49954 -0.74427 2.13349 -8.37253 -8.30775 5.15688 2.06819 5.08473 2.05755 -5.52773 -4.87694 -4.73461 19.84783 2.98501 21.80509 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 -0.001794 0.000638 -0.000710 -0.000167 -0.001106 0.000577 -0.000245 -0.000359 -0.000504 -0.000116 -0.069784 -0.171891 -0.002929 -0.014134 -0.005760 -0.007738 0.004059 0.000766 -0.178156 0.050052 0.047861 -0.095360 0.007303 -0.097062 0.001996 -0.002630 0.000205 -0.011184 0.004340 -0.087781 0.000318 0.003698 -0.000103 -0.000556 0.001250 0.002489 0.001332 0.001578 0.001131 0.001243 0.001665 -0.049370 -0.135940 -0.007542 0.018142 -0.008178 0.008328 -0.001945 0.001527 -0.153590 0.008067 -0.000547 -0.029075 -0.004200 -0.011517 0.002272 -0.000070 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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)|Beta|Orbitals: 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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) GINC-NODO02 AIMARA 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-638.3379454 S2=0.77251 S2-1=0. 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