Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 63 64 323 (5D, 7F) def2SVP 96 96 C1[X(C11H17BNO4)] C1[X(C11H17BNO4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 220.93299999999988 0 2 AuxInfo=1/0/N:29,25,27,23,24,22,2,1;12,16,5,6,7,10,11,8,9/E:(2,3)(4,5);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4;3.3,4.3,5.3,6.1,7.1/rA:34nN4B4HHC3C3C3OOO1O1CHHHCHHHHHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s2;;s5;s5;s6;s7;s6;s7;s8;s12;s12;s12;s9;s16;s16;s16;s1;s1;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s5;s2;/rC:1.0849,.8149,-1.4062;.7047,-.4662,-2.295;1.5375,-.6386,-3.113;.6313,-1.4182,-1.6017;-2.3732,-.3386,-.8251;-1.7374,-1.3465,.1041;-2.3186,1.0359,-.2236;-1.9178,-2.5815,-.3403;-3.462,1.4031,.3329;-1.1268,-1.0705,1.1064;-1.3364,1.7465,-.2289;-1.2267,-3.6094,.356;-1.49,-4.5465,-.1455;-.1418,-3.4403,.2996;-1.5316,-3.6401,1.4115;-3.486,2.6758,.9668;-4.5001,2.7998,1.3607;-2.7511,2.7125,1.783;-3.2556,3.4726,.2459;.2441,1.1369,-.8926;1.3243,1.5734,-2.0449;2.1783,.5876,-.4809;1.8933,.2077,.8289;3.4948,.7076,-.9219;2.9469,-.0492,1.7042;.8556,.0944,1.1505;4.5394,.4543,-.0368;3.6996,.9854,-1.9586;4.2687,.0747,1.2781;2.7275,-.3494,2.7309;5.5717,.5506,-.3793;5.0893,-.1265,1.9695;-2.8019,-.5717,-1.7774;-.3343,-.2837,-2.8239; /usr/local/CompChem/Gaussian/g16/g16 Output=NH2Ph_BH2_p_2COOMe.log chk=NH2Ph_BH2_p_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 11 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 3 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 2 5 5 5 6 6 7 7 8 9 11 12 12 12 16 16 16 22 22 23 23 24 24 25 25 27 27 29 2 20 21 22 3 4 34 6 7 33 8 10 9 11 12 16 20 13 14 15 17 18 19 23 24 25 26 27 28 29 30 29 31 32 1.6049 1.0365 1.0201 1.4503 1.18 1.18 1.18 1.5111 1.5014 1.07 1.3248 1.2056 1.3235 1.2123 1.421 1.422 1.8194 1.095 1.0994 1.0991 1.095 1.0989 1.099 1.3932 1.3935 1.3936 1.0924 1.3924 1.0927 1.3943 1.092 1.395 1.092 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 20 20 21 1 1 1 3 3 4 6 6 7 5 5 8 5 5 9 6 7 7 8 8 8 13 13 14 9 9 9 17 17 18 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 9 11 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 20 21 22 21 22 22 3 4 34 4 34 34 7 33 33 8 10 10 9 11 11 12 16 20 13 14 15 14 15 15 17 18 19 18 19 19 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 109.283 107.6048 114.0063 105.6428 110.1249 109.8163 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 110.4262 124.7869 124.7869 110.9902 124.8623 124.137 113.0186 124.3559 122.6236 116.346 116.7659 120.5988 106.1245 110.0899 110.8446 110.2136 110.4385 109.1045 106.1054 110.4722 110.664 110.3898 110.3664 108.8313 119.2286 119.7903 120.9463 119.0839 119.9618 120.9412 119.4634 119.9491 120.5825 120.552 119.2949 120.1531 120.2023 119.5898 120.2074 119.75 120.1736 120.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 20 20 11 11 8 8 -1 -2 180.5197 estimate D2E/DX2|estimate D2E/DX2 188.4591 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 20 20 20 21 21 21 22 22 22 2 21 22 2 2 20 20 21 21 7 7 33 33 6 6 33 33 5 10 5 11 5 9 6 6 6 7 7 7 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 2 2 2 2 2 2 2 2 2 11 11 11 22 22 22 22 22 22 6 6 6 6 7 7 7 7 8 8 9 9 11 11 12 12 12 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 3 4 34 3 4 34 3 4 34 7 7 7 23 24 23 24 23 24 8 10 8 10 9 11 9 11 12 12 16 16 20 20 13 14 15 17 18 19 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 163.0576 -76.9424 43.0576 48.8078 168.8078 -71.1922 -73.2422 46.7578 166.7578 15.0845 128.0278 -112.728 -94.019 83.8552 29.2252 -152.9005 145.1565 -36.9693 172.6502 -8.4889 -7.3498 171.5111 -100.2505 79.2541 79.7495 -100.7459 172.4881 -6.3826 177.9754 -1.539 -4.3102 175.1484 -179.8697 -60.614 60.1941 179.9746 -60.3636 60.236 178.0772 -0.6177 0.2282 -178.4667 -178.3575 0.8305 -0.5205 178.6675 0.1494 -179.8559 178.8311 -1.1742 0.4363 -179.8189 -178.7464 0.9984 -0.2298 179.8998 179.7756 -0.0948 -0.0662 179.8043 -179.8094 0.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 340 A 323 A 544 340 1204.2358820711 34 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 30 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00250 0.00346 0.00448 0.00646 0.01086 0.01258 0.01395 0.01718 0.01860 0.02155 0.02162 0.02165 0.02172 0.02174 0.02178 0.02183 0.02186 0.02605 0.02728 0.02998 0.03431 0.04377 0.04842 0.05303 0.06264 0.06382 0.06583 0.07270 0.10212 0.10265 0.10619 0.10681 0.12478 0.13583 0.14723 0.15742 0.15900 0.15996 0.16000 0.16001 0.16004 0.16006 0.16012 0.16017 0.16023 0.16065 0.16132 0.16169 0.18841 0.19696 0.21689 0.22003 0.22037 0.22893 0.23593 0.24202 0.24929 0.25137 0.25591 0.25867 0.26176 0.26712 0.28364 0.29476 0.31344 0.32509 0.33783 0.33785 0.33799 0.33810 0.34239 0.34247 0.34505 0.34583 0.34586 0.34600 0.35049 0.36658 0.37610 0.41390 0.41544 0.42181 0.42377 0.42682 0.43715 0.44376 0.46490 0.46726 0.46852 0.47288 0.59431 0.61580 0.92708 0.96528 1.12662 -3.90468793e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.08445 1.94619 1.92784 2.72585 2.31237 2.31611 2.33542 2.76657 2.77184 2.05958 2.51069 2.29475 2.52410 2.28701 2.68261 2.67982 4.32357 2.06919 2.07867 2.07752 2.06955 2.07785 2.07814 2.63276 2.63178 2.63317 2.06365 2.63228 2.06410 2.63470 2.06362 2.63515 2.06344 2.06324 1.88199 1.88797 1.99577 1.83812 1.92122 1.93141 1.86762 1.85669 1.84642 1.97867 1.95047 1.95410 2.14768 2.06728 2.06822 1.93789 2.19011 2.15518 1.92745 2.20450 2.15106 2.02926 2.03043 1.87352 1.85209 1.91830 1.93515 1.92424 1.92679 1.90690 1.85364 1.93457 1.93159 1.92552 1.92328 1.89537 2.08286 2.09280 2.10683 2.08323 2.08154 2.11842 2.08633 2.09159 2.10519 2.10136 2.08543 2.09640 2.09872 2.08701 2.09744 2.08983 2.09721 2.09615 3.60679 4.17126 3.04727 -1.11564 0.96522 1.06754 -3.09536 -1.01451 -1.09304 1.02724 3.10810 0.28883 2.13104 -2.51465 -1.66267 1.43907 0.45879 -2.72266 2.48341 -0.69804 -3.10667 0.03851 0.03910 -3.09891 -2.94675 0.21449 0.19067 -2.93128 3.02855 -0.11655 -3.10211 0.02056 0.40997 -2.70962 -3.13437 -1.05394 1.05619 -3.13407 -1.04235 1.06173 3.11237 -0.02773 0.01097 -3.12914 -3.11510 0.01391 -0.01393 3.11508 -0.00242 3.13744 3.13765 -0.00567 0.00834 -3.13840 -3.12057 0.01588 -0.00303 3.14041 3.14030 0.00056 0.00005 3.13979 -3.13637 0.00338 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00000 -0.00001 -0.00004 -0.00000 -0.00002 0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00067 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00001 -0.00000 0.00009 -0.00011 0.00009 -0.00002 -0.00001 -0.00004 0.00007 -0.00000 -0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00005 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00039 0.00058 0.00025 0.00032 0.00029 0.00018 0.00025 0.00022 0.00008 0.00014 0.00012 0.00004 -0.00015 -0.00070 0.00033 0.00035 0.00018 0.00020 0.00028 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2.72583 2.31236 2.31609 2.33541 2.76656 2.77184 2.05958 2.51071 2.29475 2.52410 2.28700 2.68261 2.67982 4.32486 2.06919 2.07868 2.07751 2.06955 2.07785 2.07814 2.63277 2.63178 2.63316 2.06365 2.63229 2.06410 2.63471 2.06362 2.63515 2.06344 2.06324 1.88195 1.88796 1.99571 1.83821 1.92120 1.93145 1.86759 1.85665 1.84640 1.97873 1.95050 1.95408 2.14767 2.06723 2.06828 1.93786 2.19014 2.15518 1.92745 2.20447 2.15108 2.02927 2.03042 1.87341 1.85209 1.91828 1.93516 1.92424 1.92679 1.90691 1.85364 1.93457 1.93160 1.92552 1.92328 1.89536 2.08284 2.09283 2.10682 2.08323 2.08155 2.11840 2.08634 2.09159 2.10519 2.10135 2.08543 2.09640 2.09873 2.08701 2.09744 2.08982 2.09722 2.09615 3.60706 4.17189 3.04756 -1.11530 0.96550 1.06775 -3.09511 -1.01430 -1.09284 1.02749 3.10829 0.28907 2.13123 -2.51508 -1.66234 1.43939 0.45901 -2.72245 2.48375 -0.69770 -3.10682 0.03838 0.03894 -3.09905 -2.94657 0.21467 0.19085 -2.93109 3.02853 -0.11658 -3.10215 0.02051 0.40949 -2.71009 -3.13463 -1.05421 1.05592 -3.13416 -1.04244 1.06163 3.11237 -0.02776 0.01096 -3.12917 -3.11509 0.01392 -0.01392 3.11510 -0.00243 3.13743 3.13767 -0.00565 0.00833 -3.13840 -3.12059 0.01587 -0.00302 3.14041 3.14031 0.00056 0.00005 3.13980 -3.13637 0.00338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001657 0.000485 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.850349e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 5 5 5 6 6 7 7 8 9 11 12 12 12 16 16 16 22 22 23 23 24 24 25 25 27 27 29 2 20 21 22 3 4 34 6 7 33 8 10 9 11 12 16 20 13 14 15 17 18 19 23 24 25 26 27 28 29 30 29 31 32 1.6322 1.0299 1.0202 1.4425 1.2237 1.2256 1.2359 1.464 1.4668 1.0899 1.3286 1.2143 1.3357 1.2102 1.4196 1.4181 2.2879 1.095 1.1 1.0994 1.0952 1.0995 1.0997 1.3932 1.3927 1.3934 1.092 1.3929 1.0923 1.3942 1.092 1.3945 1.0919 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 20 20 21 1 1 1 3 3 4 6 6 7 5 5 8 5 5 9 6 7 7 8 8 8 13 13 14 9 9 9 17 17 18 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 9 11 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 20 21 22 21 22 22 3 4 34 4 34 34 7 33 33 8 10 10 9 11 11 12 16 20 13 14 15 14 15 15 17 18 19 18 19 19 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 107.8302 108.1728 114.3491 105.3162 110.0779 110.6614 107.0066 106.3803 105.7922 113.3693 111.7537 111.9614 123.053 118.4465 118.5001 111.0328 125.4842 123.4826 110.4348 126.3086 123.2467 116.2681 116.3351 107.3449 106.117 109.9104 110.8758 110.2507 110.3969 109.2576 106.2059 110.8427 110.6722 110.3242 110.1957 108.5966 119.3392 119.9085 120.7123 119.3602 119.2634 121.3763 119.5382 119.8391 120.6187 120.3989 119.4862 120.1149 120.248 119.5767 120.1747 119.7382 120.1614 120.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 20 11 8 -1 206.6536 -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 20 20 20 21 21 21 22 22 22 2 21 22 2 2 20 20 21 21 7 7 33 33 6 6 33 33 5 10 5 11 5 9 6 6 6 7 7 7 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 2 2 2 2 2 2 2 2 2 11 11 11 22 22 22 22 22 22 6 6 6 6 7 7 7 7 8 8 9 9 11 11 12 12 12 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 3 4 34 3 4 34 3 4 34 7 7 7 23 24 23 24 23 24 8 10 8 10 9 11 9 11 12 12 16 16 20 20 13 14 15 17 18 19 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 174.5954 -63.9214 55.3027 61.1657 -177.3512 -58.127 -62.6264 58.8568 178.081 16.549 122.0994 -144.0786 -95.2639 82.4524 26.2867 -155.997 142.2889 -39.9949 -177.9989 2.2065 2.2402 -177.5544 -168.8362 12.2892 10.9246 -167.95 173.523 -6.6776 -177.7378 1.1778 23.4893 -155.2498 -179.586 -60.3864 60.5152 -179.569 -59.7222 60.8328 178.3258 -1.5891 0.6284 -179.2864 -178.4823 0.7969 -0.7979 178.4812 -0.1389 179.7621 179.774 -0.3249 0.4779 -179.8168 -178.7955 0.9098 -0.1736 179.9325 179.9259 0.032 0.003 179.897 -179.7005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0228091215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.93299999999988 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4.901794 6.736965 5.535075 6.334543 4.706721 5.320651 9.358852 10.415560 9.270452 9.112267 4.619125 5.329767 3.394029 2.152218 3.879762 1.092021 2.499567 3.403379 4.971845 2.159671 0.000000 4.604552 5.331658 4.852812 5.623479 8.224507 7.649826 8.039899 8.302160 9.108415 6.926223 7.240479 8.087729 8.886890 7.103249 8.341606 9.346482 10.334126 9.471090 8.635852 5.381131 4.698427 3.395261 3.882949 2.152689 3.403646 4.974773 1.091923 2.488287 2.160440 4.308460 0.000000 5.315932 6.146951 6.062873 5.989537 8.574077 7.624500 8.641873 8.114953 9.885400 6.714153 7.869014 7.524414 8.288527 6.550569 7.532317 10.328192 11.381459 10.314943 9.831271 5.756042 5.768102 3.873839 3.408223 3.406265 2.160000 4.320971 2.159565 4.312852 1.091821 2.490702 2.490872 0.000000 4.514370 3.906055 4.915963 3.952742 1.089885 2.202554 2.205663 2.476449 2.479503 3.318893 3.317273 3.892489 4.340344 4.339612 4.440648 3.892045 4.342097 4.450459 4.339242 3.998080 4.806425 5.791699 6.129506 6.914650 7.487198 5.510260 8.140762 6.973850 8.394077 7.966381 9.038056 9.443738 0.000000 2.299875 1.235854 2.036076 2.040207 2.551199 2.913028 2.763336 3.535460 3.521830 3.352510 3.016394 4.417391 5.087209 4.094505 5.134576 4.385348 5.134335 5.023408 4.072513 2.502850 2.523003 3.582655 4.418860 4.369361 5.707507 4.316168 5.670714 4.232226 6.240638 6.485096 6.425652 7.309476 2.940151 0.000000 C11H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.93299999999988 AuxInfo=1/0/N:29,25,27,23,24,22,2,1;12,16,5,6,7,10,11,8,9/E:(2,3)(4,5);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4;3.3,4.3,5.3,6.1,7.1/rA:34nN4B4HHC3C3C3OOO1O1CHHHCHHHHHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s2;;s5;s5;s6;s7;s6;s7;s8;s12;s12;s12;s9;s16;s16;s16;s1;s1;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s5;s2;/rC:.6948,-.8763,.3663;.2243,-.2767,1.8096;.8199,-.9091,2.6713;.5084,.9155,1.7979;-2.6048,.6723,.2437;-1.5179,1.5675,-.1571;-2.7404,-.6978,-.2621;-1.6018,2.7326,.4759;-3.9322,-1.2016,.0695;-.6474,1.3033,-.9614;-1.9043,-1.3209,-.8765;-.523,3.6339,.2787;-.7571,4.523,.8735;.4149,3.1779,.6285;-.4232,3.899,-.7836;-4.1772,-2.544,-.3163;-5.19,-2.7806,.0266;-4.1076,-2.6562,-1.4079;-3.4494,-3.2218,.153;.1337,-.4161,-.3644;.4302,-1.8609,.3293;2.1006,-.7162,.0856;2.5269,.3785,-.6633;3.02,-1.6256,.6028;3.8881,.5526,-.905;1.7865,1.0832,-1.0476;4.3785,-1.4457,.3533;2.672,-2.465,1.2088;4.8162,-.3573,-.4006;4.2241,1.4078,-1.4951;5.0997,-2.16,.7559;5.8818,-.2177,-.5932;-3.3497,1.0429,.9477;-.9965,-.4603,1.8683; 0.6579108 0.2550450 0.2014145 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= 339 338 339 339 339 MxSgAt= 34 MxSgA2= 34. 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= 339 339 339 339 339 MxSgAt= 34 MxSgA2= 34. 1 0.7564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N B H H C C C O O O O C H H H C H H H H H C C C C H C H C H H H H H 14 11 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 -0.00206 0.00576 0.00197 0.00038 0.19110 -0.05642 -0.05034 0.00066 0.05821 0.03733 0.02644 -0.00188 0.00002 0.00124 0.00088 0.00809 0.00012 -0.00004 -0.00003 0.00007 -0.00000 0.00017 0.00041 -0.00004 0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.01335 0.00449 -0.66502 8.26551 8.78736 1.70487 214.83081 -63.42185 -56.59550 -0.39846 -35.28771 -22.62662 -16.02959 -2.11524 0.07147 5.54928 3.95072 9.09954 0.54316 -0.16195 -0.14984 0.32964 -0.00522 0.19109 0.46179 -0.04192 0.06632 0.00412 0.01604 0.03608 -0.01883 -0.00496 -0.00916 0.00765 -59.66948 20.07894 -0.23730 2.94934 3.13555 0.60834 76.65698 -22.63049 -20.19468 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0.2062 0.764 0.7907 0.12 0.6004 -0.0023 -0.0017 0.004 -1.233 -0.881 2.114 -0.44 -0.314 0.754 -0.411 -0.294 0.705 3 H 1 -0.4449 0.7767 0.4459 0.047 -0.4769 0.8777 0.8944 0.4114 0.1757 -0.0049 -0.0025 0.0074 -2.625 -1.337 3.961 -0.937 -0.477 1.414 -0.876 -0.446 1.321 4 H 1 -0.2652 0.5656 0.7809 0.3669 0.8082 -0.4607 0.8917 -0.1643 0.4218 -0.5316 -0.5258 1.0574 -71.332 -70.559 141.892 -25.453 -25.177 50.631 -23.794 -23.536 47.33 5 C 13 0.8723 -0.0166 0.4886 -0.2139 0.8857 0.412 -0.4396 -0.4639 0.7691 -0.0439 0.0096 0.0343 -5.888 1.291 4.596 -2.101 0.461 1.64 -1.964 0.431 1.533 6 C 13 -0.2976 -0.3875 0.8725 0.9546 -0.1343 0.266 0.0142 0.9121 0.4098 -0.0218 0.0034 0.0183 -2.924 0.462 2.462 -1.043 0.165 0.878 -0.975 0.154 0.821 7 C 13 -0.4395 0.3499 0.8273 0.2377 0.9335 -0.2685 0.8662 -0.0787 0.4934 -0.0645 -0.0454 0.1099 4.665 3.287 -7.951 1.665 1.173 -2.837 1.556 1.096 -2.652 8 O 17 0.8682 -0.0874 -0.4885 0.4652 -0.1996 0.8624 0.1729 0.976 0.1326 -0.0307 -0.0211 0.0518 2.224 1.524 -3.748 0.793 0.544 -1.337 0.742 0.508 -1.25 9 O 17 0.3494 0.9106 -0.2206 -0.5 0.3803 0.7781 0.7925 -0.1616 0.5881 -0.2295 -0.2112 0.4407 16.606 15.281 -31.887 5.925 5.453 -11.378 5.539 5.097 -10.636 10 O 17 0.9952 0.0847 -0.0484 0.0935 -0.6854 0.7221 -0.028 0.7232 0.6901 -0.0945 -0.0767 0.1711 6.836 5.547 -12.383 2.439 1.979 -4.419 2.28 1.85 -4.13 11 O 17 -0.3813 0.2428 0.892 0.7643 -0.46 0.4519 0.5201 0.8541 -0.0102 -0.0033 -5.0E-4 0.0038 -0.44 -0.069 0.509 -0.157 -0.025 0.182 -0.147 -0.023 0.17 12 C 13 0.2224 0.0518 0.9736 0.9582 -0.1958 -0.2085 0.1798 0.9793 -0.0932 -0.0019 -0.0017 0.0036 -0.992 -0.933 1.925 -0.354 -0.333 0.687 -0.331 -0.311 0.642 13 H 1 0.3746 -0.0392 0.9264 0.749 -0.5761 -0.3272 0.5465 0.8164 -0.1864 -0.0024 -0.0018 0.0042 -1.284 -0.955 2.239 -0.458 -0.341 0.799 -0.428 -0.319 0.747 14 H 1 0.9429 0.0495 0.3294 -0.3038 0.5333 0.7895 0.1366 0.8445 -0.5179 -0.0026 -0.0017 0.0043 -1.396 -0.914 2.31 -0.498 -0.326 0.824 -0.466 -0.305 0.771 15 H 1 0.844 -0.4299 0.3208 -0.4586 -0.268 0.8473 0.2783 0.8622 0.4234 -0.0065 -0.0065 0.013 -0.874 -0.867 1.741 -0.312 -0.309 0.621 -0.292 -0.289 0.581 16 C 13 -0.339 -0.327 0.8821 0.7611 -0.6465 0.0529 0.553 0.6893 0.468 -0.0021 -0.0015 0.0036 -1.114 -0.783 1.898 -0.398 -0.28 0.677 -0.372 -0.261 0.633 17 H 1 0.2261 -0.6703 0.7068 0.9731 0.1224 -0.1952 0.0443 0.7319 0.6799 -0.0024 -0.0019 0.0043 -1.275 -0.997 2.272 -0.455 -0.356 0.811 -0.425 -0.333 0.758 18 H 1 -0.6554 0.032 0.7546 0.7186 -0.2813 0.636 0.2326 0.9591 0.1613 -0.0023 -0.0017 0.004 -1.235 -0.921 2.156 -0.441 -0.329 0.769 -0.412 -0.307 0.719 19 H 1 -0.2548 -0.4124 0.8746 0.4355 0.7586 0.4846 0.8634 -0.5044 0.0137 -0.0057 -0.0046 0.0102 -3.015 -2.451 5.465 -1.076 -0.874 1.95 -1.006 -0.817 1.823 20 H 1 -0.4937 -0.4488 0.7449 0.2293 0.7591 0.6093 0.8388 -0.4716 0.2719 -0.0021 -0.0015 0.0036 -1.094 -0.82 1.914 -0.391 -0.293 0.683 -0.365 -0.273 0.639 21 H 1 0.1587 0.8351 -0.5268 0.1537 0.5061 0.8486 0.9753 -0.2156 -0.0481 -0.0015 -0.0014 0.0029 -0.206 -0.186 0.391 -0.073 -0.066 0.14 -0.069 -0.062 0.131 22 C 13 0.2071 0.9522 0.2244 0.1941 -0.2648 0.9446 0.9589 -0.152 -0.2397 -0.002 -0.0016 0.0036 -0.272 -0.21 0.483 -0.097 -0.075 0.172 -0.091 -0.07 0.161 23 C 13 0.1842 0.9794 -0.0833 -0.0191 0.0883 0.9959 0.9827 -0.1818 0.035 -9.0E-4 -6.0E-4 0.0015 -0.12 -0.079 0.199 -0.043 -0.028 0.071 -0.04 -0.026 0.066 24 C 13 0.3838 -0.14 0.9127 0.0996 0.9889 0.1098 0.918 -0.0488 -0.3936 -9.0E-4 -6.0E-4 0.0015 -0.119 -0.087 0.205 -0.042 -0.031 0.073 -0.04 -0.029 0.068 25 C 13 0.4553 0.6888 0.5642 0.1242 -0.6766 0.7258 0.8816 -0.2604 -0.3936 -0.0036 -0.0024 0.006 -1.916 -1.304 3.219 -0.683 -0.465 1.149 -0.639 -0.435 1.074 26 H 1 0.0606 -0.2456 0.9675 0.182 0.9557 0.2313 0.9814 -0.162 -0.1026 -5.0E-4 -3.0E-4 8.0E-4 -0.071 -0.042 0.113 -0.025 -0.015 0.04 -0.024 -0.014 0.038 27 C 13 0.285 0.9127 -0.293 -0.0769 0.3265 0.9421 0.9554 -0.2459 0.1632 -7.0E-4 -6.0E-4 0.0013 -0.349 -0.32 0.669 -0.124 -0.114 0.239 -0.116 -0.107 0.223 28 H 1 0.171 0.9281 0.3306 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NGot= 1572864000 LenX= 1572624202 LenY= 1572508161 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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3.11149 3.11853 3.14207 3.22135 3.23258 3.28078 3.30337 3.31538 3.32423 3.32787 3.50313 3.54989 3.55321 3.67384 3.71639 3.74840 3.78488 3.81958 2-A. -4.66179071e-01 -1.33509771e-01 -8.58388533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1849 -0.3393 -2.1818 2.5059 -82.7288 -83.1352 -114.3926 4.1641 -1.0261 -2.1187 10.6901 10.2837 -20.9737 4.1641 -1.0261 -2.1187 -40.0959 21.3247 -38.4972 -29.0379 -37.6448 -16.2577 -20.7655 7.5758 0.2562 -14.3337 -4367.5198 -1514.3890 -548.6374 138.9421 5.0456 79.5518 4.7244 -1.0443 18.1999 -974.6517 -913.6995 -374.0853 -33.3118 22.2239 13.7238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -809.0350583 0.75761 0. 0.750047 8.76E-9 3.83E-6 6.9375775,7.0969798,-14.0345573,-2.5849654,2.0845366,-6.0230464 C01 [X(C11H17B1N1O4)] -0.4809279 0.3510083 0.7857991 -0.000012269 0.000002237 -0.000002447 -0.000000593 -0.000001180 -0.000004676 0.000000483 -0.000002418 0.000001984 -0.000003738 -0.000002707 0.000003599 0.000001860 -0.000000691 0.000006533 -0.000001630 0.000007189 -0.000002360 0.000015257 0.000002431 0.000001715 0.000000913 -0.000004419 -0.000004577 -0.000008022 0.000005989 0.000001408 0.000005302 0.000006866 -0.000000257 -0.000013529 0.000003075 -0.000003679 -0.000003714 0.000000618 0.000004830 -0.000001822 0.000000326 0.000002235 -0.000000161 0.000000568 -0.000001145 0.000000188 0.000001380 0.000000722 0.000001727 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AuxInfo=1/0/N:29,25,27,23,24,22,2,1;12,16,5,6,7,10,11,8,9/E:(2,3)(4,5);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4;3.3,4.3,5.3,6.1,7.1/rA:34nN4B4HHC3C3C3OOO1O1CHHHCHHHHHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s2;;s5;s5;s6;s7;s6;s7;s8;s12;s12;s12;s9;s16;s16;s16;s1;s1;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s5;s2;/rC:.8603,.6622,-.428;.3743,-.1215,-1.7747;1.0964,.2548,-2.6881;.4783,-1.3188,-1.5345;-2.634,-.3712,-.2766;-1.7112,-1.3181,.3521;-2.5891,1.0738,-.0289;-1.9366,-2.5568,-.0723;-3.6766,1.6666,-.5289;-.8497,-1.0328,1.159;-1.6999,1.6785,.5263;-1.0132,-3.5458,.357;-1.3479,-4.4882,-.0889;-.0029,-3.2943,.0019;-1.0033,-3.6229,1.4536;-3.7384,3.0777,-.4021;-4.6881,3.3839,-.8535;-3.7041,3.3774,.6553;-2.8974,3.552,-.9285;.2039,.4248,.3293;.7426,1.6637,-.5826;2.2124,.3653,-.0224;2.4368,-.6216,.935;3.2791,1.03,-.6223;3.7445,-.9332,1.3015;1.5832,-1.1359,1.3817;4.583,.7146,-.2474;3.0877,1.7838,-1.3892;4.8194,-.2669,.7146;3.9226,-1.7037,2.0546;5.4198,1.2375,-.7151;5.8425,-.5133,1.0055;-3.3917,-.7589,-.9572;-.8019,.2136,-1.9529; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 96 C1[X(C11H17BNO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.93299999999988 AuxInfo=1/0/N:29,25,27,23,24,22,2,1;12,16,5,6,7,10,11,8,9/E:(2,3)(4,5);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4;3.3,4.3,5.3,6.1,7.1/rA:34nN4B4HHC3C3C3OOO1O1CHHHCHHHHHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s2;;s5;s5;s6;s7;s6;s7;s8;s12;s12;s12;s9;s16;s16;s16;s1;s1;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s5;s2;/rC:.8603,.6622,-.428;.3743,-.1215,-1.7747;1.0964,.2548,-2.6881;.4783,-1.3188,-1.5345;-2.634,-.3712,-.2766;-1.7112,-1.3181,.3521;-2.5891,1.0738,-.0289;-1.9366,-2.5568,-.0723;-3.6766,1.6666,-.5289;-.8497,-1.0328,1.159;-1.6999,1.6785,.5263;-1.0132,-3.5458,.357;-1.3479,-4.4882,-.0889;-.0029,-3.2943,.0019;-1.0033,-3.6229,1.4536;-3.7384,3.0777,-.4021;-4.6881,3.3839,-.8535;-3.7041,3.3774,.6553;-2.8974,3.552,-.9285;.2039,.4248,.3293;.7426,1.6637,-.5826;2.2124,.3653,-.0224;2.4368,-.6216,.935;3.2791,1.03,-.6223;3.7445,-.9332,1.3015;1.5832,-1.1359,1.3817;4.583,.7146,-.2474;3.0877,1.7838,-1.3892;4.8194,-.2669,.7146;3.9226,-1.7037,2.0546;5.4198,1.2375,-.7151;5.8425,-.5133,1.0055;-3.3917,-.7589,-.9572;-.8019,.2136,-1.9529; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 11 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 3 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NH2Ph_BH2_p_2COOMe.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 1 1 1 1 2 2 2 5 5 5 6 6 7 7 8 9 11 12 12 12 16 16 16 22 22 23 23 24 24 25 25 27 27 29 2 20 21 22 3 4 34 6 7 33 8 10 9 11 12 16 20 13 14 15 17 18 19 23 24 25 26 27 28 29 30 29 31 32 1.6322 1.0299 1.0202 1.4425 1.2237 1.2256 1.2359 1.464 1.4668 1.0899 1.3286 1.2143 1.3357 1.2102 1.4196 1.4181 2.2879 1.095 1.1 1.0994 1.0952 1.0995 1.0997 1.3932 1.3927 1.3934 1.092 1.3929 1.0923 1.3942 1.092 1.3945 1.0919 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 20 20 21 1 1 1 3 3 4 6 6 7 5 5 8 5 5 9 6 7 7 8 8 8 13 13 14 9 9 9 17 17 18 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 9 11 12 12 12 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 1 1 20 20 11 11 8 8 -1 -2 206.6536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 238.9953 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 20 20 20 21 21 21 22 22 22 2 21 22 2 2 20 20 21 21 7 7 33 33 6 6 33 33 5 10 5 11 5 9 6 6 6 7 7 7 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 2 2 2 2 2 2 2 2 2 11 11 11 22 22 22 22 22 22 6 6 6 6 7 7 7 7 8 8 9 9 11 11 12 12 12 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 3 4 34 3 4 34 3 4 34 7 7 7 23 24 23 24 23 24 8 10 8 10 9 11 9 11 12 12 16 16 20 20 13 14 15 17 18 19 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 174.5954 -63.9214 55.3027 61.1657 -177.3512 -58.127 -62.6264 58.8568 178.081 16.549 122.0994 -144.0786 -95.2639 82.4524 26.2867 -155.997 142.2889 -39.9949 -177.9989 2.2065 2.2402 -177.5544 -168.8362 12.2892 10.9246 -167.95 173.523 -6.6776 -177.7378 1.1778 23.4893 -155.2498 -179.586 -60.3864 60.5152 -179.569 -59.7222 60.8328 178.3258 -1.5891 0.6284 -179.2864 -178.4823 0.7969 -0.7979 178.4812 -0.1389 179.7621 179.774 -0.3249 0.4779 -179.8168 -178.7955 0.9098 -0.1736 179.9325 179.9259 0.032 0.003 179.897 -179.7005 0.1935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00191 0.00207 0.00258 0.00270 0.00373 0.00459 0.00504 0.01047 0.01334 0.01799 0.01849 0.01924 0.01977 0.02122 0.02173 0.02450 0.02504 0.02561 0.02758 0.03016 0.03034 0.03074 0.03636 0.03826 0.03869 0.04025 0.04812 0.06203 0.06674 0.08191 0.08243 0.08390 0.08419 0.09169 0.09856 0.10909 0.11042 0.11436 0.11793 0.12169 0.12259 0.12603 0.13299 0.13405 0.14321 0.15272 0.18576 0.18699 0.18960 0.18981 0.19095 0.19130 0.19183 0.19241 0.19726 0.19882 0.20616 0.21540 0.22034 0.22418 0.22950 0.25458 0.25780 0.25956 0.27791 0.28934 0.30851 0.34483 0.34569 0.34597 0.34651 0.35736 0.35790 0.36179 0.36348 0.36378 0.36489 0.36577 0.36677 0.37451 0.38018 0.39481 0.39857 0.41387 0.43528 0.43774 0.45361 0.45574 0.49868 0.49993 0.50218 0.52103 0.53521 0.87700 0.88166 1.12899 Angle between quadratic step and forces= 78.70 degrees. 1 2 0.00105675 0.00000072 0.00000030 0.00000004 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 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 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 3.08445 1.94619 1.92784 2.72585 2.31237 2.31611 2.33542 2.76657 2.77184 2.05958 2.51069 2.29475 2.52410 2.28701 2.68261 2.67982 4.32357 2.06919 2.07867 2.07752 2.06955 2.07785 2.07814 2.63276 2.63178 2.63317 2.06365 2.63228 2.06410 2.63470 2.06362 2.63515 2.06344 2.06324 1.88199 1.88797 1.99577 1.83812 1.92122 1.93141 1.86762 1.85669 1.84642 1.97867 1.95047 1.95410 2.14768 2.06728 2.06822 1.93789 2.19011 2.15518 1.92745 2.20450 2.15106 2.02926 2.03043 1.87352 1.85209 1.91830 1.93515 1.92424 1.92679 1.90690 1.85364 1.93457 1.93159 1.92552 1.92328 1.89537 2.08286 2.09280 2.10683 2.08323 2.08154 2.11842 2.08633 2.09159 2.10519 2.10136 2.08543 2.09640 2.09872 2.08701 2.09744 2.08983 2.09721 2.09615 3.60679 4.17126 3.04727 -1.11564 0.96522 1.06754 -3.09536 -1.01451 -1.09304 1.02724 3.10810 0.28883 2.13104 -2.51465 -1.66267 1.43907 0.45879 -2.72266 2.48341 -0.69804 -3.10667 0.03851 0.03910 -3.09891 -2.94675 0.21449 0.19067 -2.93128 3.02855 -0.11655 -3.10211 0.02056 0.40997 -2.70962 -3.13437 -1.05394 1.05619 -3.13407 -1.04235 1.06173 3.11237 -0.02773 0.01097 -3.12914 -3.11510 0.01391 -0.01393 3.11508 -0.00242 3.13744 3.13765 -0.00567 0.00834 -3.13840 -3.12057 0.01588 -0.00303 3.14041 3.14030 0.00056 0.00005 3.13979 -3.13637 0.00338 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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2.52414 2.28699 2.68261 2.67982 4.32569 2.06919 2.07868 2.07751 2.06956 2.07785 2.07814 2.63277 2.63176 2.63315 2.06365 2.63230 2.06410 2.63472 2.06362 2.63514 2.06344 2.06324 1.88194 1.88808 1.99570 1.83819 1.92113 1.93145 1.86762 1.85665 1.84642 1.97868 1.95054 1.95404 2.14774 2.06723 2.06820 1.93788 2.19013 2.15517 1.92742 2.20454 2.15106 2.02928 2.03042 1.87341 1.85209 1.91826 1.93516 1.92423 1.92680 1.90693 1.85365 1.93457 1.93161 1.92550 1.92328 1.89536 2.08281 2.09284 2.10683 2.08323 2.08154 2.11842 2.08633 2.09161 2.10517 2.10135 2.08544 2.09639 2.09872 2.08700 2.09745 2.08983 2.09721 2.09615 3.60701 4.17222 3.04782 -1.11509 0.96568 1.06798 -3.09492 -1.01415 -1.09268 1.02760 3.10836 0.28937 2.13167 -2.51493 -1.66145 1.44026 0.45983 -2.72165 2.48451 -0.69697 -3.10672 0.03849 0.03911 -3.09886 -2.94628 0.21491 0.19108 -2.93092 3.02858 -0.11655 -3.10218 0.02053 0.40900 -2.71063 -3.13499 -1.05460 1.05554 -3.13430 -1.04259 1.06148 3.11234 -0.02787 0.01096 -3.12925 -3.11505 0.01397 -0.01390 3.11512 -0.00244 3.13742 3.13773 -0.00558 0.00832 -3.13841 -3.12060 0.01586 -0.00300 3.14043 3.14032 0.00057 0.00005 3.13980 -3.13638 0.00337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.003621 0.001057 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.345762e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 340 A 323 A 323 544 340 64 63 1199.6717010355 34 34 34 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 -0.0235211864 0.000000 1.632220 0.000000 2.308637 1.223655 0.000000 2.301008 1.225630 2.046771 0.000000 3.647026 3.369901 4.485852 3.488083 0.000000 3.338038 3.209994 4.427074 2.890140 1.464005 0.000000 3.496770 3.641215 4.617917 4.171447 1.466795 2.576284 0.000000 4.279147 3.764192 4.893554 3.082631 2.303189 1.328601 3.689018 0.000000 4.647905 4.599922 5.425594 5.214215 2.302963 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0.000000 5.420271 5.897443 6.631201 6.658971 4.008154 5.109891 2.649052 6.234349 2.080772 5.277309 2.630535 7.433702 8.244499 7.657447 7.545551 1.099549 1.801358 0.000000 4.766762 4.991438 5.469719 5.957165 3.985711 5.173464 2.654359 6.242847 2.078804 5.437853 2.657184 7.455283 8.231042 7.491015 7.793672 1.099703 1.800077 1.785938 0.000000 1.029879 2.180417 3.151167 2.566927 3.008981 2.589534 2.889687 3.692273 4.163744 1.980666 2.287936 4.153038 5.169190 3.739219 4.371008 4.807724 5.838309 4.908745 4.580282 0.000000 1.020170 2.177969 2.557921 3.141829 3.954163 3.973088 3.428531 5.025007 4.419540 3.583191 2.682436 5.577088 6.516073 5.047647 5.928099 4.702281 5.703007 4.923611 4.115207 1.629861 0.000000 1.442456 2.585777 2.891975 2.851224 4.908565 4.285821 4.853502 5.074963 6.052304 3.567453 4.163061 5.083768 6.019678 4.277932 5.331526 6.550817 7.577496 6.673541 6.089816 2.039928 2.039579 0.000000 2.447656 3.441907 3.961277 3.227984 5.219469 4.246208 5.391023 4.887338 6.689738 3.319679 4.750683 4.559276 5.506607 3.737110 4.594664 7.321577 8.366943 7.333469 7.024592 2.539246 3.224272 1.393196 0.000000 2.454294 3.330489 3.103663 3.767398 6.086640 5.600505 5.898320 6.353836 6.985434 4.947224 5.150711 6.349826 7.221095 5.464485 6.655669 7.313496 8.310825 7.477105 6.678591 3.275468 2.614778 1.392680 2.421252 0.000000 3.722204 4.634700 4.933627 4.342707 6.594767 5.551035 6.775912 6.066179 8.073580 4.597536 6.087927 5.509371 6.364272 4.615930 5.458894 8.659310 9.715418 8.630173 8.318941 3.914793 4.393760 2.405455 1.393411 2.787747 0.000000 2.651531 3.528960 4.328314 3.123801 4.595572 3.456357 4.927600 4.064754 6.258651 2.445320 4.408078 3.687647 4.689551 3.013009 3.588946 7.018287 8.046972 6.989486 6.884004 2.333705 3.521770 2.149640 1.092035 3.403378 2.172247 0.000000 3.727466 4.554739 4.280806 4.758139 7.298276 6.641392 7.184479 7.296467 8.319122 5.877578 6.403312 7.059281 7.891150 6.096231 7.274230 8.651873 9.666732 8.751080 8.029443 4.426459 3.970174 2.406789 2.791037 1.392944 2.411882 3.882902 0.000000 2.672653 3.337875 2.826682 4.056610 6.214422 5.973492 5.880518 6.768938 6.819791 5.470764 5.157575 6.947709 7.791236 6.105239 7.351897 7.017401 7.956685 7.269594 6.257779 3.621624 2.482820 2.155552 3.407588 1.092274 3.879859 4.297197 2.164070 0.000000 4.224133 5.096819 5.070678 5.001009 7.519740 6.624603 7.565522 7.176859 8.801588 5.737907 6.805956 6.700633 7.516752 5.738316 6.761180 9.255814 10.304342 9.270071 8.765459 4.682995 4.693676 2.782020 2.419001 2.416976 1.394225 3.416614 1.394463 3.410335 0.000000 4.597604 5.455051 5.858004 4.989213 7.085077 5.898027 7.379571 6.291418 8.705271 4.901794 6.736965 5.535075 6.334543 4.706721 5.320651 9.358852 10.415560 9.270452 9.112267 4.619125 5.329767 3.394029 2.152218 3.879762 1.092021 2.499567 3.403379 4.971845 2.159671 0.000000 4.604552 5.331658 4.852812 5.623479 8.224507 7.649826 8.039899 8.302160 9.108415 6.926223 7.240479 8.087729 8.886890 7.103249 8.341606 9.346482 10.334126 9.471090 8.635852 5.381131 4.698427 3.395261 3.882949 2.152689 3.403646 4.974773 1.091923 2.488287 2.160440 4.308460 0.000000 5.315932 6.146951 6.062873 5.989537 8.574077 7.624500 8.641873 8.114953 9.885400 6.714153 7.869014 7.524414 8.288527 6.550569 7.532317 10.328192 11.381459 10.314943 9.831271 5.756042 5.768102 3.873839 3.408223 3.406265 2.160000 4.320971 2.159565 4.312852 1.091821 2.490702 2.490872 0.000000 4.514370 3.906055 4.915963 3.952742 1.089885 2.202554 2.205663 2.476449 2.479503 3.318893 3.317273 3.892489 4.340344 4.339612 4.440648 3.892045 4.342097 4.450459 4.339242 3.998080 4.806425 5.791699 6.129506 6.914650 7.487198 5.510260 8.140762 6.973850 8.394077 7.966381 9.038056 9.443738 0.000000 2.299875 1.235854 2.036076 2.040207 2.551199 2.913028 2.763336 3.535460 3.521830 3.352510 3.016394 4.417391 5.087209 4.094505 5.134576 4.385348 5.134335 5.023408 4.072513 2.502850 2.523003 3.582655 4.418860 4.369361 5.707507 4.316168 5.670714 4.232226 6.240638 6.485096 6.425652 7.309476 2.940151 0.000000 C11H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.93299999999988 AuxInfo=1/0/N:29,25,27,23,24,22,2,1;12,16,5,6,7,10,11,8,9/E:(2,3)(4,5);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4;3.3,4.3,5.3,6.1,7.1/rA:34nN4B4HHC3C3C3OOO1O1CHHHCHHHHHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s2;;s5;s5;s6;s7;s6;s7;s8;s12;s12;s12;s9;s16;s16;s16;s1;s1;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s5;s2;/rC:.6948,-.8763,.3663;.2243,-.2767,1.8096;.8199,-.9091,2.6713;.5084,.9155,1.7979;-2.6048,.6723,.2437;-1.5179,1.5675,-.1571;-2.7404,-.6978,-.2621;-1.6018,2.7326,.4759;-3.9322,-1.2016,.0695;-.6474,1.3033,-.9614;-1.9043,-1.3209,-.8765;-.523,3.6339,.2787;-.7571,4.523,.8735;.4149,3.1779,.6285;-.4232,3.899,-.7836;-4.1772,-2.544,-.3163;-5.19,-2.7806,.0266;-4.1076,-2.6562,-1.4079;-3.4494,-3.2218,.153;.1337,-.4161,-.3644;.4302,-1.8609,.3293;2.1006,-.7162,.0856;2.5269,.3785,-.6633;3.02,-1.6256,.6028;3.8881,.5526,-.905;1.7865,1.0832,-1.0476;4.3785,-1.4457,.3533;2.672,-2.465,1.2088;4.8162,-.3573,-.4006;4.2241,1.4078,-1.4951;5.0997,-2.16,.7559;5.8818,-.2177,-.5932;-3.3497,1.0429,.9477;-.9965,-.4603,1.8683; 0.6579108 0.2550450 0.2014145 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= 339 339 339 339 339 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -809.035058272732 -809.035058273 1 0.7576 8.011706146783e+02 -4.283787044089e+03 1.473933191289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624202 LenY= 1572508161 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. 0.7576 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10287 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 1.63D+02 3.67D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 1.89D+01 5.67D-01. 102 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 5.13D-01 2.32D-01. 102 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 1.01D-02 1.65D-02. 102 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 1.28D-04 1.93D-03. 102 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 1.53D-06 1.36D-04. 102 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 1.33D-08 7.64D-06. 56 vectors produced by pass 7 Test12= 3.30D-14 1.00D-09 XBig12= 1.01D-10 6.87D-07. 11 vectors produced by pass 8 Test12= 3.30D-14 1.00D-09 XBig12= 7.77D-13 6.61D-08. 3 vectors produced by pass 9 Test12= 3.30D-14 1.00D-09 XBig12= 7.38D-15 6.65D-09. 1 vectors produced by pass 10 Test12= 3.30D-14 1.00D-09 XBig12= 1.30D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 785 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.43 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -809.0350583 0.75761 0. 0.750047 4.201E-9 3.817E-6 0.2761437 0.2949562 -808.7401021 -808.7391579 -808.8086917 6.9375721,7.0969785,-14.0345505,-2.5849775,2.0845412,-6.0230524 C01 [X(C11H17B1N1O4)] -0.4809282 0.3510079 0.7858019 -0.9558288 -0.0193493 -0.1811694 -0.1564132 -0.2594852 -0.1340577 -0.425941 -0.0630104 -0.562213 0.7192473 0.0135877 -0.0730086 0.1038008 0.3944319 0.2099462 0.4335263 0.0614892 0.4959401 -0.310541 -0.0682454 0.1892356 -0.0788624 -0.1368817 0.0671065 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AuxInfo=1/0/N:29,25,27,23,24,22,2,1;12,16,5,6,7,10,11,8,9/E:(2,3)(4,5);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4;3.3,4.3,5.3,6.1,7.1/rA:34nN4B4HHC3C3C3OOO1O1CHHHCHHHHHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s2;;s5;s5;s6;s7;s6;s7;s8;s12;s12;s12;s9;s16;s16;s16;s1;s1;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s5;s2;/rC:.8603,.6622,-.428;.3743,-.1215,-1.7747;1.0964,.2548,-2.6881;.4783,-1.3188,-1.5345;-2.634,-.3712,-.2766;-1.7112,-1.3181,.3521;-2.5891,1.0738,-.0289;-1.9366,-2.5568,-.0723;-3.6766,1.6666,-.5289;-.8497,-1.0328,1.159;-1.6999,1.6785,.5263;-1.0132,-3.5458,.357;-1.3479,-4.4882,-.0889;-.0029,-3.2943,.0019;-1.0033,-3.6229,1.4536;-3.7384,3.0777,-.4021;-4.6881,3.3839,-.8535;-3.7041,3.3774,.6553;-2.8974,3.552,-.9285;.2039,.4248,.3293;.7426,1.6637,-.5826;2.2124,.3653,-.0224;2.4368,-.6216,.935;3.2791,1.03,-.6223;3.7445,-.9332,1.3015;1.5832,-1.1359,1.3817;4.583,.7146,-.2474;3.0877,1.7838,-1.3892;4.8194,-.2669,.7146;3.9226,-1.7037,2.0546;5.4198,1.2375,-.7151;5.8425,-.5133,1.0055;-3.3917,-.7589,-.9572;-.8019,.2136,-1.9529; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H17BNO4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.93299999999988 AuxInfo=1/0/N:29,25,27,23,24,22,2,1;12,16,5,6,7,10,11,8,9/E:(2,3)(4,5);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4;3.3,4.3,5.3,6.1,7.1/rA:34nN4B4HHC3C3C3OOO1O1CHHHCHHHHHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s2;;s5;s5;s6;s7;s6;s7;s8;s12;s12;s12;s9;s16;s16;s16;s1;s1;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s5;s2;/rC:.8603,.6622,-.428;.3743,-.1215,-1.7747;1.0964,.2548,-2.6881;.4783,-1.3188,-1.5345;-2.634,-.3712,-.2766;-1.7112,-1.3181,.3521;-2.5891,1.0738,-.0289;-1.9366,-2.5568,-.0723;-3.6766,1.6666,-.5289;-.8497,-1.0328,1.159;-1.6999,1.6785,.5263;-1.0132,-3.5458,.357;-1.3479,-4.4882,-.0889;-.0029,-3.2943,.0019;-1.0033,-3.6229,1.4536;-3.7384,3.0777,-.4021;-4.6881,3.3839,-.8535;-3.7041,3.3774,.6553;-2.8974,3.552,-.9285;.2039,.4248,.3293;.7426,1.6637,-.5826;2.2124,.3653,-.0224;2.4368,-.6216,.935;3.2791,1.03,-.6223;3.7445,-.9332,1.3015;1.5832,-1.1359,1.3817;4.583,.7146,-.2474;3.0877,1.7838,-1.3892;4.8194,-.2669,.7146;3.9226,-1.7037,2.0546;5.4198,1.2375,-.7151;5.8425,-.5133,1.0055;-3.3917,-.7589,-.9572;-.8019,.2136,-1.9529; chk=NH2Ph_BH2_p_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 11 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 3 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NH2Ph_BH2_p_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 867 A 765 A 765 1156 867 64 63 1199.6717010355 34 34 34 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 -0.0235211864 0.000000 1.632220 0.000000 2.308637 1.223655 0.000000 2.301008 1.225630 2.046771 0.000000 3.647026 3.369901 4.485852 3.488083 0.000000 3.338038 3.209994 4.427074 2.890140 1.464005 0.000000 3.496770 3.641215 4.617917 4.171447 1.466795 2.576284 0.000000 4.279147 3.764192 4.893554 3.082631 2.303189 1.328601 3.689018 0.000000 4.647905 4.599922 5.425594 5.214215 2.302963 3.680726 1.335697 4.590561 0.000000 2.883652 3.306823 4.499457 3.016651 2.383659 1.214327 2.978945 2.240513 4.257561 0.000000 2.915136 3.582832 4.492012 4.239725 2.391324 3.001669 1.210235 4.283893 2.240812 2.910966 0.000000 4.672592 4.265554 5.307308 3.280480 3.620263 2.334483 4.896260 1.419579 5.920148 2.642955 5.271926 0.000000 5.614052 4.987586 5.935228 3.933172 4.317230 3.221133 5.699121 2.019196 6.595309 3.707454 6.207250 1.094967 0.000000 4.072300 3.655854 4.587026 2.548421 3.942636 2.635543 5.076409 2.070923 6.195867 2.677776 5.280448 1.099986 1.800753 0.000000 5.037416 4.957805 6.049749 4.053730 4.028171 2.650790 5.174168 2.082326 6.249506 2.611393 5.426777 1.099375 1.801850 1.793400 0.000000 5.194592 5.388245 6.047295 6.196201 3.623615 4.899138 2.340014 5.924736 1.418101 5.260907 2.641112 7.202346 7.940718 7.397266 7.471461 0.000000 6.194604 6.226008 6.827598 7.019308 4.318891 5.694193 3.228291 6.593323 2.019226 6.187843 3.706983 7.936644 8.585462 8.202450 8.245933 1.095161 0.000000 5.420271 5.897443 6.631201 6.658971 4.008154 5.109891 2.649052 6.234349 2.080772 5.277309 2.630535 7.433702 8.244499 7.657447 7.545551 1.099549 1.801358 0.000000 4.766762 4.991438 5.469719 5.957165 3.985711 5.173464 2.654359 6.242847 2.078804 5.437853 2.657184 7.455283 8.231042 7.491015 7.793672 1.099703 1.800077 1.785938 0.000000 1.029879 2.180417 3.151167 2.566927 3.008981 2.589534 2.889687 3.692273 4.163744 1.980666 2.287936 4.153038 5.169190 3.739219 4.371008 4.807724 5.838309 4.908745 4.580282 0.000000 1.020170 2.177969 2.557921 3.141829 3.954163 3.973088 3.428531 5.025007 4.419540 3.583191 2.682436 5.577088 6.516073 5.047647 5.928099 4.702281 5.703007 4.923611 4.115207 1.629861 0.000000 1.442456 2.585777 2.891975 2.851224 4.908565 4.285821 4.853502 5.074963 6.052304 3.567453 4.163061 5.083768 6.019678 4.277932 5.331526 6.550817 7.577496 6.673541 6.089816 2.039928 2.039579 0.000000 2.447656 3.441907 3.961277 3.227984 5.219469 4.246208 5.391023 4.887338 6.689738 3.319679 4.750683 4.559276 5.506607 3.737110 4.594664 7.321577 8.366943 7.333469 7.024592 2.539246 3.224272 1.393196 0.000000 2.454294 3.330489 3.103663 3.767398 6.086640 5.600505 5.898320 6.353836 6.985434 4.947224 5.150711 6.349826 7.221095 5.464485 6.655669 7.313496 8.310825 7.477105 6.678591 3.275468 2.614778 1.392680 2.421252 0.000000 3.722204 4.634700 4.933627 4.342707 6.594767 5.551035 6.775912 6.066179 8.073580 4.597536 6.087927 5.509371 6.364272 4.615930 5.458894 8.659310 9.715418 8.630173 8.318941 3.914793 4.393760 2.405455 1.393411 2.787747 0.000000 2.651531 3.528960 4.328314 3.123801 4.595572 3.456357 4.927600 4.064754 6.258651 2.445320 4.408078 3.687647 4.689551 3.013009 3.588946 7.018287 8.046972 6.989486 6.884004 2.333705 3.521770 2.149640 1.092035 3.403378 2.172247 0.000000 3.727466 4.554739 4.280806 4.758139 7.298276 6.641392 7.184479 7.296467 8.319122 5.877578 6.403312 7.059281 7.891150 6.096231 7.274230 8.651873 9.666732 8.751080 8.029443 4.426459 3.970174 2.406789 2.791037 1.392944 2.411882 3.882902 0.000000 2.672653 3.337875 2.826682 4.056610 6.214422 5.973492 5.880518 6.768938 6.819791 5.470764 5.157575 6.947709 7.791236 6.105239 7.351897 7.017401 7.956685 7.269594 6.257779 3.621624 2.482820 2.155552 3.407588 1.092274 3.879859 4.297197 2.164070 0.000000 4.224133 5.096819 5.070678 5.001009 7.519740 6.624603 7.565522 7.176859 8.801588 5.737907 6.805956 6.700633 7.516752 5.738316 6.761180 9.255814 10.304342 9.270071 8.765459 4.682995 4.693676 2.782020 2.419001 2.416976 1.394225 3.416614 1.394463 3.410335 0.000000 4.597604 5.455051 5.858004 4.989213 7.085077 5.898027 7.379571 6.291418 8.705271 4.901794 6.736965 5.535075 6.334543 4.706721 5.320651 9.358852 10.415560 9.270452 9.112267 4.619125 5.329767 3.394029 2.152218 3.879762 1.092021 2.499567 3.403379 4.971845 2.159671 0.000000 4.604552 5.331658 4.852812 5.623479 8.224507 7.649826 8.039899 8.302160 9.108415 6.926223 7.240479 8.087729 8.886890 7.103249 8.341606 9.346482 10.334126 9.471090 8.635852 5.381131 4.698427 3.395261 3.882949 2.152689 3.403646 4.974773 1.091923 2.488287 2.160440 4.308460 0.000000 5.315932 6.146951 6.062873 5.989537 8.574077 7.624500 8.641873 8.114953 9.885400 6.714153 7.869014 7.524414 8.288527 6.550569 7.532317 10.328192 11.381459 10.314943 9.831271 5.756042 5.768102 3.873839 3.408223 3.406265 2.160000 4.320971 2.159565 4.312852 1.091821 2.490702 2.490872 0.000000 4.514370 3.906055 4.915963 3.952742 1.089885 2.202554 2.205663 2.476449 2.479503 3.318893 3.317273 3.892489 4.340344 4.339612 4.440648 3.892045 4.342097 4.450459 4.339242 3.998080 4.806425 5.791699 6.129506 6.914650 7.487198 5.510260 8.140762 6.973850 8.394077 7.966381 9.038056 9.443738 0.000000 2.299875 1.235854 2.036076 2.040207 2.551199 2.913028 2.763336 3.535460 3.521830 3.352510 3.016394 4.417391 5.087209 4.094505 5.134576 4.385348 5.134335 5.023408 4.072513 2.502850 2.523003 3.582655 4.418860 4.369361 5.707507 4.316168 5.670714 4.232226 6.240638 6.485096 6.425652 7.309476 2.940151 0.000000 C11H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.93299999999988 AuxInfo=1/0/N:29,25,27,23,24,22,2,1;12,16,5,6,7,10,11,8,9/E:(2,3)(4,5);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,8.4;3.3,4.3,5.3,6.1,7.1/rA:34nN4B4HHC3C3C3OOO1O1CHHHCHHHHHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s2;;s5;s5;s6;s7;s6;s7;s8;s12;s12;s12;s9;s16;s16;s16;s1;s1;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s5;s2;/rC:.6948,-.8763,.3663;.2243,-.2767,1.8096;.8199,-.9091,2.6713;.5084,.9155,1.7979;-2.6048,.6723,.2437;-1.5179,1.5675,-.1571;-2.7404,-.6978,-.2621;-1.6018,2.7326,.4759;-3.9322,-1.2016,.0695;-.6474,1.3033,-.9614;-1.9043,-1.3209,-.8765;-.523,3.6339,.2787;-.7571,4.523,.8735;.4149,3.1779,.6285;-.4232,3.899,-.7836;-4.1772,-2.544,-.3163;-5.19,-2.7806,.0266;-4.1076,-2.6562,-1.4079;-3.4494,-3.2218,.153;.1337,-.4161,-.3644;.4302,-1.8609,.3293;2.1006,-.7162,.0856;2.5269,.3785,-.6633;3.02,-1.6256,.6028;3.8881,.5526,-.905;1.7865,1.0832,-1.0476;4.3785,-1.4457,.3533;2.672,-2.465,1.2088;4.8162,-.3573,-.4006;4.2241,1.4078,-1.4951;5.0997,-2.16,.7559;5.8818,-.2177,-.5932;-3.3497,1.0429,.9477;-.9965,-.4603,1.8683; 0.6579108 0.2550450 0.2014145 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= 857 857 857 857 857 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -809.523010420983 -809.623686708882 -0.100676287899 -809.934334788788 -0.310648079906 -809.935317055810 -0.000982267022 -809.935350309654 -0.000033253844 -809.935358882732 -0.000008573078 -809.935359282192 -0.000000399459 -809.935359369654 -0.000000087462 -809.935359390476 -0.000000020822 -809.935359402164 -0.000000011687 -809.935359407354 -0.000000005191 -809.935359408917 -0.000000001562 -809.935359409175 -0.000000000259 -809.935359409214 -0.000000000039 -809.935359409 14 0.7577 8.058589951090e+02 -4.290143534710e+03 1.474701000343e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571341960 LenY= 1570589404 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. 0.7577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N B H H C C C O O O O C H H H C H H H H H C C C C H C H C H H H H H 14 11 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 0.00305 0.00585 0.00241 -0.00050 0.05494 -0.03592 -0.03626 -0.00286 -0.00091 0.01122 0.01036 -0.00165 0.00001 0.00144 0.00113 -0.00132 0.00001 0.00114 0.00129 0.00004 -0.00002 0.00110 0.00008 -0.00004 0.00012 0.00005 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.01200 0.01003 0.98427 8.39453 10.79237 -2.23626 61.75876 -40.38625 -40.75920 1.73391 0.54889 -6.80082 -6.27718 -1.85917 0.05576 6.44588 5.05035 -1.48062 0.03588 5.10743 5.77204 0.17112 -0.09663 1.23923 0.09261 -0.04841 0.13738 0.22534 0.00820 -0.01683 -0.01060 -0.01682 0.03036 0.01172 -53.65283 44.82038 0.35121 2.99538 3.85099 -0.79795 22.03706 -14.41082 -14.54390 0.61870 0.19586 -2.42670 -2.23985 -0.66340 0.01990 2.30005 1.80209 -0.52832 0.01280 1.82246 2.05961 0.06106 -0.03448 0.44219 0.03304 -0.01728 0.04902 0.08041 0.00293 -0.00600 -0.00378 -0.00600 0.01083 0.00418 -19.14466 15.99302 0.32832 2.80011 3.59995 -0.74594 20.60050 -13.47140 -13.59581 0.57837 0.18309 -2.26851 -2.09384 -0.62015 0.01860 2.15011 1.68462 -0.49388 0.01197 1.70366 1.92534 0.05708 -0.03223 0.41336 0.03089 -0.01615 0.04583 0.07516 0.00274 -0.00561 -0.00353 -0.00561 0.01013 0.00391 -17.89666 14.95047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.007986 0.028557 0.000632 0.003535 -0.023179 0.003128 0.000093 -0.021223 -0.038602 -0.009223 -0.101041 -0.000844 -0.001091 0.001436 -0.001037 -0.001280 0.000540 -0.000588 -0.001093 0.004770 0.001693 0.003573 0.002603 0.001157 0.001330 0.003898 0.000808 0.000797 0.000751 0.000865 0.000506 0.000527 0.015888 0.009826 -0.003226 -0.014974 -0.001358 -0.001346 -0.321671 0.010550 0.021760 -0.023902 -0.021664 -0.137101 -0.192203 0.001993 0.002642 0.000745 0.002628 0.002682 0.001305 0.001582 0.003524 -0.000535 0.000561 -0.002011 -0.001478 -0.000645 -0.000690 -0.002040 -0.000367 -0.000129 -0.000305 -0.000456 -0.000207 -0.000261 -0.039259 -0.007156 -0.004760 -0.013583 0.000727 -0.002190 0.344850 -0.013678 -0.021854 0.045124 0.060266 0.146324 0.293245 -0.001149 -0.001551 -0.002181 -0.001591 -0.001401 -0.001845 -0.000994 -0.002431 -0.004235 -0.002255 -0.001562 -0.001125 -0.000512 -0.000640 -0.001859 -0.000442 -0.000668 -0.000446 -0.000409 -0.000299 -0.000266 0.023371 -0.002669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.004651 0.000646 -0.001523 0.001916 -0.282340 0.020681 0.005868 -0.037940 -0.025700 -0.139701 -0.056113 0.001786 0.001756 0.002793 0.002460 0.002235 0.002578 0.002336 0.001530 -0.004541 -0.003450 -0.001179 -0.000198 -0.000862 0.000069 0.000242 -0.000398 -0.000984 -0.000189 0.000177 -0.000299 -0.000070 -0.040188 -0.005175 0.002493 0.006118 0.002696 0.003747 0.621644 -0.032409 -0.016041 0.080631 0.064339 0.277501 0.235152 0.001817 0.000421 0.000812 -0.001043 0.000823 0.000008 0.000840 -0.000174 -0.001201 0.000538 -0.001101 -0.000160 0.000248 -0.000206 -0.001295 -0.000058 0.000241 -0.000140 -0.000325 0.000056 -0.000071 -0.032020 0.008550 -0.001118 -0.001197 -0.002705 -0.000002 -0.375226 0.005358 0.026332 -0.068155 -0.071510 -0.180773 -0.109273 -0.000298 0.000967 0.001012 -0.000991 -0.001619 -0.000070 0.002368 -0.000441 -0.000932 0.000169 -0.000002 -0.000149 -0.000148 0.000003 -0.000212 -0.000008 -0.000133 0.000050 -0.000063 -0.000024 0.000004 0.013031 -0.005796 -0.0128 0.4437 0.8961 0.3809 0.8307 -0.406 0.9245 -0.3362 0.1796 -0.0053 -0.0048 0.0102 -0.206 -0.186 0.392 -0.074 -0.066 0.14 -0.069 -0.062 0.131 1 N 14 -0.0969 0.7752 0.6242 -0.1023 -0.6316 0.7685 0.99 0.0106 0.1405 -0.016 -0.0134 0.0294 -2.743 -2.297 5.039 -0.979 -0.819 1.798 -0.915 -0.766 1.681 2 B 11 -0.119 0.7814 0.6126 0.7976 0.4427 -0.4098 0.5914 -0.4398 0.6759 -0.0032 -0.0016 0.0048 -1.732 -0.853 2.585 -0.618 -0.304 0.923 -0.578 -0.285 0.862 3 H 1 -0.4698 0.3037 0.8289 -0.0701 0.9231 -0.378 0.88 0.2357 0.4124 -0.0043 -0.0015 0.0058 -2.302 -0.795 3.097 -0.821 -0.284 1.105 -0.768 -0.265 1.033 4 H 1 0.4643 0.8842 0.0515 0.6836 -0.3208 -0.6556 0.5631 -0.3396 0.7533 -0.4918 -0.4869 0.9787 -65.997 -65.337 131.334 -23.549 -23.314 46.863 -22.014 -21.794 43.808 5 C 13 0.6253 -0.3064 0.7177 -0.2362 0.8022 0.5483 0.7438 0.5124 -0.4293 -0.0442 0.0081 0.0361 -5.932 1.09 4.842 -2.117 0.389 1.728 -1.979 0.364 1.615 6 C 13 0.3808 -0.3865 0.84 0.9233 0.2087 -0.3226 -0.0506 0.8984 0.4363 -0.0412 0.007 0.0342 -5.534 0.943 4.592 -1.975 0.336 1.638 -1.846 0.314 1.532 7 C 13 0.7039 -0.3132 -0.6376 0.5144 0.8438 0.1534 0.4899 -0.4359 0.755 -0.0774 -0.0594 0.1368 5.599 4.299 -9.898 1.998 1.534 -3.532 1.868 1.434 -3.302 8 O 17 0.7151 -0.4151 -0.5625 0.588 0.7923 0.1627 0.3781 -0.4471 0.8106 -0.0743 -0.0554 0.1297 5.376 4.011 -9.386 1.918 1.431 -3.349 1.793 1.338 -3.131 9 O 17 0.4149 0.9008 0.1278 0.7144 -0.2355 -0.6589 0.5635 -0.3647 0.7413 -0.2271 -0.2191 0.4462 16.432 15.856 -32.288 5.863 5.658 -11.521 5.481 5.289 -10.77 10 O 17 0.5089 0.8594 -0.0503 0.7536 -0.4729 -0.4564 0.416 -0.1944 0.8883 -0.219 -0.2082 0.4273 15.849 15.069 -30.918 5.655 5.377 -11.032 5.287 5.026 -10.313 11 O 17 0.7043 -0.2779 -0.6533 0.5224 -0.4204 0.7419 0.4808 0.8638 0.1509 -0.0032 3.0E-4 0.0029 -0.434 0.04 0.394 -0.155 0.014 0.141 -0.145 0.013 0.131 12 C 13 0.7848 -0.1807 -0.5928 0.5029 -0.3733 0.7795 0.3621 0.9099 0.2021 -0.0018 -0.0017 0.0036 -0.967 -0.93 1.897 -0.345 -0.332 0.677 -0.323 -0.31 0.633 13 H 1 0.0366 -0.3262 0.9446 0.683 -0.6818 -0.2619 0.7295 0.6547 0.1979 -0.0025 -0.0017 0.0042 -1.333 -0.888 2.221 -0.476 -0.317 0.793 -0.445 -0.296 0.741 14 H 1 0.7889 -0.2661 0.5539 -0.4163 0.4316 0.8003 0.452 0.8619 -0.2296 -0.0026 -0.0016 0.0042 -1.387 -0.845 2.232 -0.495 -0.301 0.796 -0.463 -0.282 0.744 15 H 1 0.6742 -0.4115 -0.6133 0.6483 -0.0682 0.7584 0.3539 0.9089 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-809.9353594 S2=0.757679 S2-1=0. S2A=0.750049 RMSD=4.666e-09 Dipole=-0.5451765,0.2866741,0.6928602 Quadrupole=7.2705898,6.6416356,-13.9122254,-2.3387192,2.3339135,-5.9611923 PG=C01 [X(C11H17B1N1O4)] 0 0.8603107905 0.6621868924 -0.4279697694 0 0.3742566305 -0.1214897627 -1.7747226032 0 1.0963774688 0.2548479413 -2.6880921226 0 0.4783423223 -1.3188248251 -1.5344639326 0 -2.6339638839 -0.3712142588 -0.2765649296 0 -1.7111694355 -1.3181043128 0.3520530522 0 -2.5891356621 1.0738209068 -0.0288746095 0 -1.9366290823 -2.556772552 -0.0722693823 0 -3.6766410296 1.6666292842 -0.5288713579 0 -0.8497388158 -1.0327531111 1.1589627286 0 -1.6998619663 1.6784802847 0.5263262865 0 -1.0131634743 -3.545787748 0.3569900816 0 -1.347935613 -4.4881758835 -0.088862579 0 -0.0029043098 -3.2942892875 0.0018922846 0 -1.003303111 -3.6229214082 1.4536114384 0 -3.738430252 3.0776973841 -0.4020619524 0 -4.6880676074 3.3838592608 -0.853539591 0 -3.7040864436 3.3773516895 0.6553101661 0 -2.8974261226 3.5519846844 -0.9284755367 0 0.2038635341 0.4248292183 0.3292546882 0 0.7425706938 1.6636686873 -0.5826219871 0 2.2123694737 0.3653104656 -0.0224067123 0 2.4367581872 -0.6215920901 0.9350213373 0 3.2790951788 1.0300010529 -0.622274283 0 3.7445096628 -0.9331901779 1.3014734421 0 1.5832311085 -1.135914816 1.3816807558 0 4.5830300909 0.7145905754 -0.2473573872 0 3.0876532242 1.783830995 -1.3891848669 0 4.8194353148 -0.2668590456 0.7146174751 0 3.9226139802 -1.7036716415 2.0545649998 0 5.4197514545 1.2374715284 -0.7151069367 0 5.8425332148 -0.5133432073 1.0054593339 0 -3.3917336269 -0.7589143391 -0.9572428905 0 -0.8018769543 0.2136277161 -1.9528802603