Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 29-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 50 51 277 (5D, 7F) def2SVP 90 90 C1[X(C8H19BN3O)] C1[X(C8H19BN3O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 164.91610000000003 0 2 AuxInfo=1/0/N:6,1,4,2,3,7,24,26,5;19,29,20,28/E:(2,3)(4,5)(7,8);/CRV:6.2;1.3,3.3/rA:32nCCCCNCB2HHHHHHHHHHHC3C3HHHNHNHOCHHH/rB:s1;;s3;s2s3;s5;;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s1s7;s24;s4s7;s26;s20;s28;s29;s29;s29;/rC:.1883,-1.4144,1.1437;-.1291,-1.4091,-.3861;-1.6336,.3384,-1.4682;-2.3299,1.4801,-.662;-1.4298,-.8813,-.725;-2.5885,-1.5842,-.2605;-.7277,.7735,.9529;-.1941,-2.3418,1.6005;1.2871,-1.4451,1.2605;.6304,-.8041,-.8993;-.0157,-2.447,-.7617;-.6492,.6845,-1.8123;-2.2391,.1516,-2.3796;-2.1276,2.4364,-1.1773;-3.4226,1.338,-.7016;-2.3786,-2.6637,-.1778;-2.9493,-1.2414,.7349;-3.4261,-1.4666,-.9691;1.4935,1.8587,.1351;2.5072,.9817,.2617;1.0462,2.0547,-.8404;1.2778,2.5507,.9487;3.0321,.8232,1.2113;-.4031,-.2769,1.8444;-1.1301,-.5658,2.4971;-1.9188,1.5094,.7409;-2.698,1.3258,1.3721;2.8584,.1526,-.7578;3.8992,-.7432,-.4877;4.0634,-1.341,-1.3933;4.8378,-.2169,-.2372;3.6465,-1.4262,.3447; /usr/local/CompChem/Gaussian/g16/g16 Output=89_TS_OMe.log chk=89_TS_OMe.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 14 12 11 1 1 1 1 1 1 1 1 1 1 1 12 12 1 1 1 14 1 14 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 3 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 2 1 2 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 3 3 3 3 4 4 4 5 6 6 6 7 7 9 10 12 19 19 19 20 20 24 26 28 29 29 29 2 8 9 24 5 10 11 4 5 12 13 14 15 26 6 16 17 18 24 26 32 28 21 20 21 22 23 28 25 27 29 30 31 32 1.5624 1.1023 1.1054 1.4611 1.444 1.0983 1.1096 1.5614 1.4429 1.0988 1.11 1.1051 1.1026 1.4622 1.4326 1.1028 1.1129 1.1034 1.4154 1.416 2.531 2.4288 2.3867 1.3464 1.0908 1.0897 1.0966 1.3602 1.0188 1.0195 1.3995 1.0975 1.1049 1.106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 3 5 5 5 16 16 17 24 1 2 3 20 20 21 19 19 23 12 1 1 7 4 4 7 10 10 20 28 28 28 30 30 31 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 9 10 12 19 19 19 20 20 20 21 24 24 24 26 26 26 28 28 28 29 29 29 29 29 29 32 8 9 24 9 24 24 5 10 11 10 11 11 5 12 13 12 13 13 14 15 26 15 26 26 3 6 6 16 17 18 17 18 18 26 32 28 21 21 22 22 23 28 28 19 7 25 25 7 27 27 20 29 29 30 31 32 31 32 32 29 109.767 107.7873 112.6271 106.1208 108.4148 111.9163 114.4575 108.5924 107.9092 108.1752 110.7625 106.6467 114.5274 109.3268 107.6837 107.5182 110.9587 106.5345 108.0791 109.22 112.6249 106.0343 112.2406 108.405 123.8577 118.2355 117.8744 110.5258 113.6466 110.6958 107.2255 107.2764 107.1877 132.293 152.649 145.5002 133.6078 120.6511 119.5028 118.1961 122.4141 121.3979 115.9338 123.5259 111.6259 112.0422 116.7568 111.6987 112.0522 117.1666 92.6888 116.1873 115.9478 107.4993 111.7538 111.7561 108.6231 108.5952 108.5201 119.3317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 9 9 9 24 24 24 2 8 24 2 2 8 8 9 9 1 1 10 10 11 11 1 5 11 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 4 5 13 3 3 14 14 15 15 2 2 2 3 3 3 26 26 24 24 1 2 2 3 21 21 22 22 20 22 19 19 23 23 10 10 10 20 20 20 28 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 10 10 12 19 19 19 19 19 19 20 20 20 20 28 28 28 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 9 9 9 24 24 24 24 24 24 5 5 5 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 26 26 26 26 26 26 6 6 6 6 6 6 24 24 26 26 32 28 28 21 20 20 20 20 21 21 28 28 28 28 29 29 29 29 29 29 32 32 32 5 10 11 5 10 11 5 10 11 32 32 32 7 25 7 25 7 25 3 6 3 6 3 6 28 28 28 14 15 26 14 15 26 14 15 26 2 6 2 6 2 6 21 21 21 7 27 7 27 7 27 16 17 18 16 17 18 1 25 4 27 29 20 29 19 23 28 23 28 12 12 10 29 10 29 30 31 32 30 31 32 9 9 9 86.8094 -152.2237 -36.988 -158.0301 -37.0633 78.1725 -34.0849 86.882 -157.8822 4.3149 121.8594 -120.0594 -19.7483 113.3302 -141.4129 -8.3344 101.882 -125.0395 113.8188 -64.0675 -7.378 174.7357 -123.9241 58.1896 19.8824 144.646 -96.1714 160.8849 -84.1846 36.3157 40.1773 155.1077 -84.392 -75.1867 39.7438 160.2441 -114.7629 63.1305 6.9394 -175.1671 123.0741 -59.0325 37.5823 -87.3087 153.6803 17.041 -116.6985 -105.2114 121.0491 138.0083 4.2688 -30.2561 90.3494 -148.9696 151.7295 -87.665 33.0159 128.2007 -2.4921 -126.1105 5.0675 40.4743 -65.8346 54.9114 54.5396 174.8816 -11.1474 9.7834 -176.2456 83.4001 -111.3113 -57.0342 -177.9764 117.3075 -3.6347 72.4531 -168.4478 -46.6133 179.7571 -61.1438 60.6908 8.7675 -109.6476 132.4455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 290 A 277 A 458 290 864.2190309811 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 3 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06432 0.00010 0.00056 0.00082 0.00109 0.00130 0.00156 0.00190 0.00219 0.00368 0.00461 0.00651 0.00761 0.00957 0.01167 0.01367 0.01637 0.01854 0.02104 0.02530 0.02593 0.03230 0.03850 0.04152 0.04308 0.04386 0.04594 0.04665 0.04842 0.05235 0.05527 0.05651 0.06108 0.06147 0.06167 0.06582 0.07090 0.08014 0.08310 0.08643 0.09520 0.09791 0.09985 0.10284 0.11167 0.12192 0.12652 0.12966 0.13169 0.13372 0.13704 0.15032 0.16383 0.16754 0.17802 0.18186 0.19127 0.20162 0.20930 0.24335 0.24447 0.28133 0.29924 0.30936 0.31265 0.31481 0.32092 0.32326 0.32733 0.32849 0.33301 0.33437 0.33566 0.33766 0.34112 0.34402 0.35002 0.35553 0.35979 0.36718 0.37235 0.37641 0.38914 0.40007 0.40373 0.41604 0.44226 0.44405 0.44885 0.55229 3.448562269e-11 0.00000000e+00 Linear search 1 2 0.00045116 0.00000041 0.00000032 0.00000014 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 A57 A58 A59 A60 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 2.95218 2.08307 2.08899 2.76092 2.72881 2.07562 2.09681 2.95024 2.72672 2.07648 2.09760 2.08836 2.08370 2.76318 2.70725 2.08397 2.10313 2.08513 2.67472 2.67587 4.77841 4.59611 4.52837 2.54215 2.06125 2.05906 2.07229 2.56991 1.92533 1.92657 2.64489 2.07397 2.08792 2.08989 1.91557 1.88114 1.96569 1.85201 1.89230 1.95368 1.99798 1.89538 1.88308 1.88807 1.93306 1.86126 1.99914 1.90808 1.87918 1.87657 1.93652 1.85945 1.88623 1.90597 1.96551 1.85064 1.95939 1.89214 2.16162 2.06355 2.05735 1.92899 1.98357 1.93195 1.87147 1.87230 1.87082 2.30905 2.66419 2.53725 2.33755 2.10685 2.08677 2.06393 2.13619 2.11970 2.02317 2.15884 1.94813 1.95584 2.03876 1.94940 1.95602 2.04598 1.61638 2.02720 2.02386 1.87606 1.95047 1.95052 1.89583 1.89532 1.89420 2.08422 1.51153 -2.66004 -0.64900 -2.76207 -0.65046 1.36059 -0.59843 1.51318 -2.75895 0.07122 2.12237 -2.09967 -0.34117 1.98306 -2.46439 -0.14015 1.78180 -2.17714 1.98556 -1.11615 -0.13009 3.05139 -2.16408 1.01740 0.35710 2.53511 -1.66809 2.81281 -1.46466 0.63831 0.70589 2.71160 -1.46861 -1.30752 0.69819 2.80116 -2.00257 1.09927 0.12167 -3.05967 2.14866 -1.03268 0.66198 -1.51809 2.68800 0.29306 -2.04284 -1.84071 2.10658 2.40396 0.06807 -0.52988 1.57513 -2.60172 2.64918 -1.52900 0.57734 2.23775 -0.04458 -2.20072 0.09017 0.71208 -1.15803 0.94858 0.94537 3.05771 -0.18530 0.16166 -3.08135 1.45135 -1.93265 -0.99864 -3.10799 2.04777 -0.06158 1.26596 -2.93865 -0.81201 3.13672 -1.06789 1.05875 0.15243 -1.91410 2.31114 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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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0.00001 -0.00009 0.00046 0.00047 0.00053 -0.00045 0.00044 -0.00054 -0.00093 -0.00092 -0.00093 -0.00019 -0.00018 -0.00018 0.00118 0.00119 0.00118 2.95217 2.08307 2.08898 2.76093 2.72881 2.07562 2.09681 2.95025 2.72672 2.07648 2.09759 2.08836 2.08370 2.76318 2.70725 2.08397 2.10313 2.08513 2.67473 2.67587 4.77881 4.59632 4.52799 2.54215 2.06125 2.05906 2.07229 2.56991 1.92532 1.92657 2.64489 2.07397 2.08792 2.08989 1.91556 1.88114 1.96569 1.85201 1.89229 1.95370 1.99797 1.89538 1.88308 1.88809 1.93305 1.86125 1.99915 1.90807 1.87919 1.87657 1.93652 1.85945 1.88623 1.90598 1.96551 1.85064 1.95938 1.89214 2.16163 2.06354 2.05735 1.92900 1.98357 1.93195 1.87146 1.87230 1.87082 2.30904 2.66510 2.53679 2.33764 2.10684 2.08677 2.06393 2.13619 2.11970 2.02316 2.15913 1.94813 1.95583 2.03874 1.94940 1.95601 2.04596 1.61657 2.02795 2.02386 1.87606 1.95048 1.95052 1.89584 1.89532 1.89420 2.08358 1.51149 -2.66006 -0.64903 -2.76212 -0.65049 1.36055 -0.59846 1.51318 -2.75897 0.07218 2.12332 -2.09872 -0.34114 1.98307 -2.46435 -0.14014 1.78185 -2.17713 1.98559 -1.11615 -0.13006 3.05139 -2.16406 1.01740 0.35703 2.53505 -1.66815 2.81269 -1.46478 0.63821 0.70577 2.71148 -1.46872 -1.30764 0.69808 2.80106 -2.00254 1.09932 0.12171 -3.05961 2.14869 -1.03263 0.66221 -1.51787 2.68823 0.29317 -2.04269 -1.84059 2.10674 2.40409 0.06823 -0.52993 1.57508 -2.60177 2.64911 -1.52906 0.57727 2.23770 -0.04460 -2.20077 0.09010 0.70976 -1.15856 0.94842 0.94451 3.05772 -0.18538 0.16167 -3.08144 1.45181 -1.93218 -0.99811 -3.10844 2.04821 -0.06213 1.26503 -2.93958 -0.81294 3.13654 -1.06807 1.05857 0.15361 -1.91291 2.31232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.002307 0.000451 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.217925e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 9 10 12 19 19 19 20 20 24 26 28 29 29 29 2 8 9 24 5 10 11 4 5 12 13 14 15 26 6 16 17 18 24 26 32 28 21 20 21 22 23 28 25 27 29 30 31 32 1.5622 1.1023 1.1054 1.461 1.444 1.0984 1.1096 1.5612 1.4429 1.0988 1.11 1.1051 1.1026 1.4622 1.4326 1.1028 1.1129 1.1034 1.4154 1.416 2.5286 2.4322 2.3963 1.3453 1.0908 1.0896 1.0966 1.3599 1.0188 1.0195 1.3996 1.0975 1.1049 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 3 5 5 5 16 16 17 24 1 2 3 20 20 21 19 19 23 12 1 1 7 4 4 7 10 10 20 28 28 28 30 30 31 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 9 10 12 19 19 19 20 20 20 21 24 24 24 26 26 26 28 28 28 29 29 29 29 29 29 32 8 9 24 9 24 24 5 10 11 10 11 11 5 12 13 12 13 13 14 15 26 15 26 26 3 6 6 16 17 18 17 18 18 26 32 28 21 21 22 22 23 28 28 19 7 25 25 7 27 27 20 29 29 30 31 32 31 32 32 29 109.7541 107.7816 112.6256 106.1125 108.4206 111.9378 114.4757 108.5973 107.8926 108.1785 110.756 106.6423 114.5424 109.3247 107.6692 107.5194 110.9545 106.5387 108.0733 109.2043 112.6153 106.034 112.2649 108.4115 123.8519 118.2328 117.8776 110.5233 113.65 110.6928 107.2271 107.2746 107.19 132.2986 152.6467 145.3737 133.9319 120.7134 119.563 118.2543 122.3949 121.4501 115.9189 123.6924 111.6194 112.0616 116.8122 111.6926 112.0715 117.226 92.6118 116.15 115.9586 107.49 111.7539 111.7566 108.6232 108.5937 108.5297 119.4168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 24 24 24 2 8 24 2 2 8 8 9 9 1 1 10 10 11 11 1 5 11 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 4 5 13 3 3 14 14 15 15 2 2 2 3 3 3 26 26 24 24 1 2 2 3 21 21 22 22 20 22 19 19 23 23 10 10 10 20 20 20 28 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 10 10 12 19 19 19 19 19 19 20 20 20 20 28 28 28 28 28 28 29 29 2 2 2 2 2 2 2 2 2 9 9 9 24 24 24 24 24 24 5 5 5 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 26 26 26 26 26 26 6 6 6 6 6 6 24 24 26 26 32 28 28 21 20 20 20 20 21 21 28 28 28 28 29 29 29 29 29 29 32 32 5 10 11 5 10 11 5 10 11 32 32 32 7 25 7 25 7 25 3 6 3 6 3 6 28 28 28 14 15 26 14 15 26 14 15 26 2 6 2 6 2 6 21 21 21 7 27 7 27 7 27 16 17 18 16 17 18 1 25 4 27 29 20 29 19 23 28 23 28 12 12 10 29 10 29 30 31 32 30 31 32 9 9 86.6041 -152.4093 -37.1848 -158.2551 -37.2685 77.956 -34.2875 86.6991 -158.0764 4.0805 121.603 -120.3022 -19.5479 113.6212 -141.1993 -8.0302 102.0898 -124.7411 113.764 -63.951 -7.4534 174.8316 -123.9926 58.2924 20.46 145.2512 -95.5745 161.1624 -83.9189 36.5727 40.4445 155.3632 -84.1452 -74.9155 40.0033 160.4949 -114.739 62.9835 6.9713 -175.3062 123.1094 -59.1681 37.9287 -86.9803 154.0109 16.791 -117.0458 -105.4649 120.6983 137.737 3.9002 -30.3599 90.2482 -149.0677 151.7869 -87.605 33.0791 128.2138 -2.5542 -126.0921 5.1665 40.7992 -66.3501 54.3496 54.1657 175.1937 -10.617 9.2625 -176.5482 83.1562 -110.7327 -57.2177 -178.0745 117.3283 -3.5285 72.5342 -168.3723 -46.5247 179.721 -61.1855 60.6621 8.7334 -109.6697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0279542348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.91610000000003 AuxInfo=1/0/N:6,1,4,2,3,7,24,26,5;19,29,20,28/E:(2,3)(4,5)(7,8);/CRV:6.2;1.3,3.3/rA:32nCCCCNCB2HHHHHHHHHHHC3C3HHHNHNHOCHHH/rB:s1;;s3;s2s3;s5;;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s1s7;s24;s4s7;s26;s20;s28;s29;s29;s29;/rC:.1883,-1.4144,1.1437;-.1291,-1.4091,-.3861;-1.6336,.3384,-1.4682;-2.3299,1.4801,-.662;-1.4298,-.8813,-.725;-2.5885,-1.5842,-.2605;-.7277,.7735,.9529;-.1941,-2.3418,1.6005;1.2871,-1.4451,1.2605;.6304,-.8041,-.8993;-.0157,-2.447,-.7617;-.6492,.6845,-1.8123;-2.2391,.1516,-2.3796;-2.1276,2.4365,-1.1773;-3.4226,1.338,-.7017;-2.3786,-2.6637,-.1778;-2.9493,-1.2414,.735;-3.4261,-1.4666,-.9691;1.4935,1.8587,.1351;2.5072,.9817,.2617;1.0463,2.0547,-.8404;1.2778,2.5507,.9487;3.0321,.8232,1.2113;-.4031,-.2769,1.8444;-1.1301,-.5658,2.4971;-1.9188,1.5095,.7409;-2.698,1.3258,1.3721;2.8584,.1526,-.7578;3.8992,-.7432,-.4877;4.0634,-1.341,-1.3933;4.8378,-.2169,-.2372;3.6465,-1.4262,.3447; 0.000000 1.562400 0.000000 3.635106 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4.378719 3.248841 4.576115 5.327905 3.539650 5.618793 6.534817 6.967626 7.782352 2.021569 1.097499 0.000000 4.995225 5.110259 6.619283 7.390398 6.325236 7.552429 5.783957 5.760945 4.043087 4.302160 5.361941 5.789380 7.410644 7.531721 8.428538 7.618164 7.915262 8.392574 3.952609 2.668274 4.462152 4.662983 2.537545 5.640831 6.573097 7.051044 7.866541 2.079893 1.104880 1.788782 0.000000 3.547026 3.843408 5.858079 6.727027 5.215878 6.263182 4.937117 4.139628 2.528625 3.322404 3.952473 5.254856 6.676708 7.122926 7.664658 6.167387 6.606520 7.191438 3.932750 2.665061 4.502691 4.666790 2.487695 4.468049 5.306658 6.308573 6.994975 2.080739 1.105922 1.789299 1.794565 0.000000 C8H19BN3O(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 0 164.91610000000003 AuxInfo=1/0/N:6,1,4,2,3,7,24,26,5;19,29,20,28/E:(2,3)(4,5)(7,8);/CRV:6.2;1.3,3.3/rA:32nCCCCNCB2HHHHHHHHHHHC3C3HHHNHNHOCHHH/rB:s1;;s3;s2s3;s5;;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s1s7;s24;s4s7;s26;s20;s28;s29;s29;s29;/rC:.1882,-1.4082,1.1467;-.1292,-1.4069,-.383;-1.6387,.3343,-1.4683;-2.3387,1.4749,-.6643;-1.4314,-.8839,-.7234;-2.588,-1.5881,-.2556;-.7312,.7776,.9493;-.1947,-2.3344,1.6058;1.287,-1.4394,1.2635;.6287,-.8008,-.8974;-.0126,-2.4453,-.7562;-.6552,.6829,-1.8126;-2.2434,.1444,-2.3795;-2.1431,2.4305,-1.1838;-3.4307,1.3266,-.7003;-2.3757,-2.6669,-.1705;-2.9483,-1.2436,.7395;-3.4267,-1.474,-.9635;1.5052,1.8636,.1293;2.5132,.9821,.2586;1.0545,2.0554,-.8453;1.2874,2.5543,.9433;3.0374,.8244,1.2087;-.4028,-.2686,1.8443;-1.1267,-.5556,2.5012;-1.9236,1.5113,.7373;-2.701,1.3313,1.3719;2.863,.1501,-.7587;3.9002,-.7492,-.4855;4.063,-1.3494,-1.3898;4.8405,-.2258,-.2352;3.644,-1.4295,.3479; 1.1662476 0.5182679 0.4696244 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= 290 290 290 290 290 MxSgAt= 32 MxSgA2= 32. 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= 290 290 290 290 290 MxSgAt= 32 MxSgA2= 32. 1 0.7763 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9628 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2989253465. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 2.31D-14 1.01D-09 XBig12= 1.21D-01 9.66D-02. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.31D-14 1.01D-09 XBig12= 1.16D-02 2.54D-02. 93 vectors produced by pass 2 Test12= 2.31D-14 1.01D-09 XBig12= 4.92D-04 6.81D-03. 93 vectors produced by pass 3 Test12= 2.31D-14 1.01D-09 XBig12= 9.44D-06 4.06D-04. 93 vectors produced by pass 4 Test12= 2.31D-14 1.01D-09 XBig12= 9.38D-08 2.80D-05. 93 vectors produced by pass 5 Test12= 2.31D-14 1.01D-09 XBig12= 8.08D-10 2.33D-06. 93 vectors produced by pass 6 Test12= 2.31D-14 1.01D-09 XBig12= 7.60D-12 1.83D-07. 46 vectors produced by pass 7 Test12= 2.31D-14 1.01D-09 XBig12= 5.09D-14 1.54D-08. 4 vectors produced by pass 8 Test12= 2.31D-14 1.01D-09 XBig12= 3.89D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 701 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 154.725 -10.247 130.436 -2.227 -3.768 123.110 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 C C C C N C B H H H H H H H H H H H C C H H H N H N H O C H H H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 14 1 14 1 17 13 1 1 1 0.01192 0.01378 0.01370 0.01695 0.01055 0.00016 0.41641 -0.00037 -0.00020 0.00143 0.00072 0.00150 0.00103 -0.00022 -0.00029 0.00006 0.00035 0.00008 -0.01641 0.05894 0.00618 0.00467 -0.00430 0.05572 0.01208 0.08671 0.01386 0.01971 -0.00152 -0.00015 0.00071 0.00063 13.39641 15.49580 15.39724 19.05098 3.40832 0.18295 597.29024 -1.64062 -0.90714 6.37667 3.23723 6.71146 4.61180 -0.97166 -1.30340 0.27947 1.56544 0.36397 -18.45048 66.25858 27.62467 20.89078 -19.20277 18.00452 53.98986 28.01494 61.93724 -11.95056 -1.71368 -0.68622 3.19467 2.81759 4.78017 5.52929 5.49412 6.79786 1.21617 0.06528 213.12801 -0.58541 -0.32369 2.27536 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-579.930060935873 -0.000000000565 -579.930060936286 -0.000000000412 -579.930060936463 -0.000000000177 -579.930060936499 -0.000000000036 -579.930060936502 -0.000000000003 -579.930060937 10 0.7748 5.735539819924e+02 -3.074613970056e+03 1.057343673334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145552274 LenY= 3145467733 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. 0.7748 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C N C B H H H H H H H H H H H C C H H H N H N H O C H H H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 14 1 14 1 17 13 1 1 1 0.01209 0.01391 0.01401 0.01708 0.01070 0.00017 0.41905 -0.00037 -0.00020 0.00145 0.00074 0.00153 0.00105 -0.00021 -0.00030 0.00006 0.00036 0.00008 -0.01404 0.05647 0.00599 0.00451 -0.00412 0.05685 0.01220 0.08780 0.01397 0.01895 -0.00147 -0.00015 0.00069 0.00061 13.59687 15.63962 15.74767 19.20652 3.45591 0.19044 601.07449 -1.65318 -0.89655 6.46470 3.29730 6.84438 4.70323 -0.94999 -1.34438 0.28604 1.61085 0.37701 -15.77847 63.48641 26.78808 20.15379 -18.42466 18.36794 54.52145 28.36960 62.44030 -11.48764 -1.65269 -0.65728 3.07683 2.70925 4.85170 5.58061 5.61916 6.85336 1.23316 0.06796 214.47832 -0.58989 -0.31991 2.30677 1.17656 2.44225 1.67823 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1.78496 1.79531 1.79759 1.80494 1.81230 1.84264 1.84490 1.85363 1.86178 1.87615 1.88454 1.88758 1.89178 1.89604 1.90681 1.92675 1.93132 1.93590 1.95265 1.95351 1.95780 1.96316 1.96822 1.97343 1.97971 1.99675 2.00040 2.00925 2.01378 2.02704 2.03566 2.04467 2.05280 2.06537 2.08757 2.13001 2.13534 2.14540 2.20129 2.21881 2.22296 2.23048 2.27085 2.28366 2.29998 2.34141 2.35670 2.35933 2.37622 2.38678 2.40064 2.41396 2.42946 2.44082 2.44943 2.47587 2.51596 2.52578 2.53870 2.54064 2.54397 2.57176 2.60316 2.67763 2.73523 2.74206 2.75433 2.75822 2.78445 2.79390 2.81191 2.81631 2.86131 2.88800 2.89198 2.90711 2.93519 2.94801 2.96319 2.99214 3.00820 3.02630 3.03966 3.05084 3.05464 3.08548 3.08950 3.11451 3.14589 3.14871 3.16577 3.17510 3.20700 3.22530 3.25846 3.31815 3.32268 3.45145 3.48324 3.51857 3.70912 2-A. -2.78078964e-01 -8.74184121e-01 1.71923072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7068 -2.2220 0.4370 2.3723 -69.7159 -82.0875 -80.9027 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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)|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)|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) 0 2-A -579.9300609 0.774816 0. 0.750143 7.603E-9 8.004E-7 5.8381377,-3.3524441,-2.4856937,-2.2597642,0.0049444,-1.214675 C01 [X(C8H19B1N3O1)] -0.2782082 -0.8746567 0.1692901 -0.000000075 0.000000329 -0.000000912 0.000000274 0.000000174 -0.000000739 -0.000000252 0.000000877 0.000000402 0.000000188 0.000000497 0.000001200 0.000000152 0.000000446 -0.000000278 -0.000000149 0.000000324 -0.000001146 -0.000000398 -0.000000025 0.000001098 -0.000000187 -0.000001076 -0.000001394 -0.000001237 -0.000002149 -0.000000799 0.000000009 0.000000083 -0.000001047 -0.000000332 0.000000555 -0.000001709 0.000000527 0.000001455 0.000000017 -0.000000081 0.000001635 0.000000234 0.000000604 0.000000894 0.000001664 0.000000189 0.000001070 0.000000798 -0.000000252 0.000000355 -0.000001634 -0.000000149 -0.000000215 -0.000000686 -0.000000132 0.000000969 -0.000000836 0.000001158 -0.000001138 0.000001463 -0.000000524 0.000000713 0.000000543 0.000000061 0.000000572 0.000001247 0.000000471 -0.000000674 0.000001659 0.000000067 -0.000001130 0.000000630 0.000000318 -0.000001184 0.000000157 -0.000000194 -0.000001456 -0.000000490 -0.000000096 -0.000000388 0.000001182 0.000000176 -0.000000965 0.000000871 -0.000000865 0.000000337 0.000000242 0.000000514 -0.000000547 -0.000000712 -0.000000187 0.000000532 -0.000000877 0.000000101 -0.000000672 0.000000097 0.000000297 -0.000000199 -0.000000244 164.91610000000003 AuxInfo=1/0/N:6,1,4,2,3,7,24,26,5;19,29,20,28/E:(2,3)(4,5)(7,8);/CRV:6.2;1.3,3.3/rA:32nCCCCNCB2HHHHHHHHHHHC3C3HHHNHNHOCHHH/rB:s1;;s3;s2s3;s5;;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s1s7;s24;s4s7;s26;s20;s28;s29;s29;s29;/rC:.1877,-1.4111,1.1424;-.1289,-1.4054,-.3874;-1.6378,.339,-1.4685;-2.3381,1.4773,-.6615;-1.4309,-.8814,-.727;-2.5878,-1.5868,-.2618;-.7314,.7753,.9508;-.1954,-2.3385,1.5987;1.2865,-1.4426,1.2596;.6293,-.7978,-.8998;-.0122,-2.4427,-.7635;-.6541,.6886,-1.8113;-2.2421,.1518,-2.3806;-2.1422,2.4344,-1.1783;-3.4301,1.3292,-.6986;-2.3755,-2.6659,-.1797;-2.9485,-1.2451,.7341;-3.4261,-1.4707,-.9697;1.5054,1.8635,.135;2.5133,.9817,.2623;1.0552,2.0582,-.8393;1.2872,2.552,.9509;3.0371,.8212,1.2122;-.4035,-.2734,1.843;-1.1278,-.5622,2.4987;-1.9237,1.5097,.7403;-2.7014,1.3279,1.374;2.8636,.1525,-.7572;3.9006,-.7475,-.4861;4.0638,-1.3452,-1.3919;4.8408,-.225,-.2339;3.644,-1.4302,.3453; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 90 C1[X(C8H19BN3O)] 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 0 164.91610000000003 AuxInfo=1/0/N:6,1,4,2,3,7,24,26,5;19,29,20,28/E:(2,3)(4,5)(7,8);/CRV:6.2;1.3,3.3/rA:32nCCCCNCB2HHHHHHHHHHHC3C3HHHNHNHOCHHH/rB:s1;;s3;s2s3;s5;;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s1s7;s24;s4s7;s26;s20;s28;s29;s29;s29;/rC:.1877,-1.4111,1.1424;-.1289,-1.4054,-.3874;-1.6378,.339,-1.4685;-2.3381,1.4773,-.6615;-1.4309,-.8814,-.727;-2.5878,-1.5868,-.2618;-.7314,.7753,.9508;-.1954,-2.3385,1.5987;1.2865,-1.4426,1.2596;.6293,-.7978,-.8998;-.0122,-2.4427,-.7635;-.6541,.6886,-1.8113;-2.2421,.1518,-2.3806;-2.1422,2.4344,-1.1783;-3.4301,1.3292,-.6986;-2.3755,-2.6659,-.1797;-2.9485,-1.2451,.7341;-3.4261,-1.4707,-.9697;1.5054,1.8635,.135;2.5133,.9817,.2623;1.0552,2.0582,-.8393;1.2872,2.552,.9509;3.0371,.8212,1.2122;-.4035,-.2734,1.843;-1.1278,-.5622,2.4987;-1.9237,1.5097,.7403;-2.7014,1.3279,1.374;2.8636,.1525,-.7572;3.9006,-.7475,-.4861;4.0638,-1.3452,-1.3919;4.8408,-.225,-.2339;3.644,-1.4302,.3453; 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 12 12 12 12 14 12 11 1 1 1 1 1 1 1 1 1 1 1 12 12 1 1 1 14 1 14 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 3 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 2 1 2 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "89_TS_OMe.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 3 3 3 3 4 4 4 5 6 6 6 7 7 9 10 12 19 19 19 20 20 24 26 28 29 29 29 2 8 9 24 5 10 11 4 5 12 13 14 15 26 6 16 17 18 24 26 32 28 21 20 21 22 23 28 25 27 29 30 31 32 1.5622 1.1023 1.1054 1.461 1.444 1.0984 1.1096 1.5612 1.4429 1.0988 1.11 1.1051 1.1026 1.4622 1.4326 1.1028 1.1129 1.1034 1.4154 1.416 2.5286 2.4322 2.3963 1.3453 1.0908 1.0896 1.0966 1.3599 1.0188 1.0195 1.3996 1.0975 1.1049 1.1059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 3 5 5 5 16 16 17 24 1 2 3 20 20 21 19 19 23 12 1 1 7 4 4 7 10 10 20 28 28 28 30 30 31 9 1 1 1 1 1 1 2 2 2 2 2 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 9 9 9 24 24 24 2 8 24 2 2 8 8 9 9 1 1 10 10 11 11 1 5 11 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 4 5 13 3 3 14 14 15 15 2 2 2 3 3 3 26 26 24 24 1 2 2 3 21 21 22 22 20 22 19 19 23 23 10 10 10 20 20 20 28 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 10 10 12 19 19 19 19 19 19 20 20 20 20 28 28 28 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 9 9 9 24 24 24 24 24 24 5 5 5 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 26 26 26 26 26 26 6 6 6 6 6 6 24 24 26 26 32 28 28 21 20 20 20 20 21 21 28 28 28 28 29 29 29 29 29 29 32 32 32 5 10 11 5 10 11 5 10 11 32 32 32 7 25 7 25 7 25 3 6 3 6 3 6 28 28 28 14 15 26 14 15 26 14 15 26 2 6 2 6 2 6 21 21 21 7 27 7 27 7 27 16 17 18 16 17 18 1 25 4 27 29 20 29 19 23 28 23 28 12 12 10 29 10 29 30 31 32 30 31 32 9 9 9 86.6041 -152.4093 -37.1848 -158.2551 -37.2685 77.956 -34.2875 86.6991 -158.0764 4.0805 121.603 -120.3022 -19.5479 113.6212 -141.1993 -8.0302 102.0898 -124.7411 113.764 -63.951 -7.4534 174.8316 -123.9926 58.2924 20.46 145.2512 -95.5745 161.1624 -83.9189 36.5727 40.4445 155.3632 -84.1452 -74.9155 40.0033 160.4949 -114.739 62.9835 6.9713 -175.3062 123.1094 -59.1681 37.9287 -86.9803 154.0109 16.791 -117.0458 -105.4649 120.6983 137.737 3.9002 -30.3599 90.2482 -149.0677 151.7869 -87.605 33.0791 128.2138 -2.5542 -126.0921 5.1665 40.7992 -66.3501 54.3496 54.1657 175.1937 -10.617 9.2625 -176.5482 83.1562 -110.7327 -57.2177 -178.0745 117.3283 -3.5285 72.5342 -168.3723 -46.5247 179.721 -61.1855 60.6621 8.7334 -109.6697 132.4187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05857 0.00005 0.00054 0.00087 0.00113 0.00134 0.00156 0.00191 0.00204 0.00365 0.00450 0.00643 0.00754 0.00952 0.01158 0.01359 0.01634 0.01847 0.02090 0.02530 0.02583 0.03226 0.03852 0.04149 0.04309 0.04382 0.04573 0.04657 0.04823 0.05231 0.05523 0.05650 0.06101 0.06146 0.06168 0.06580 0.07087 0.08010 0.08315 0.08653 0.09500 0.09798 0.09974 0.10265 0.11142 0.12166 0.12660 0.12966 0.13170 0.13367 0.13725 0.14980 0.16292 0.16749 0.17805 0.18176 0.19115 0.20158 0.20926 0.24317 0.24436 0.28118 0.29913 0.30925 0.31257 0.31474 0.32084 0.32327 0.32726 0.32855 0.33293 0.33431 0.33566 0.33764 0.34128 0.34409 0.35006 0.35545 0.35980 0.36701 0.37260 0.37637 0.38901 0.40002 0.40289 0.41608 0.44236 0.44399 0.44883 0.55720 A37 D67 D70 D68 R23 1 -0.39050 -0.25835 0.25130 0.20706 -0.20321 A51 D66 D63 A52 A60 Angle between quadratic step and forces= 81.33 degrees. 1 2 3 0.00090600 0.00000164 0.00000000 0.00000128 0.00000055 0.00000055 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 A57 A58 A59 A60 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 2.95218 2.08307 2.08899 2.76092 2.72881 2.07562 2.09681 2.95024 2.72672 2.07648 2.09760 2.08836 2.08370 2.76318 2.70725 2.08397 2.10313 2.08513 2.67472 2.67587 4.77841 4.59611 4.52837 2.54215 2.06125 2.05906 2.07229 2.56991 1.92533 1.92657 2.64489 2.07397 2.08792 2.08989 1.91557 1.88114 1.96569 1.85201 1.89230 1.95368 1.99798 1.89538 1.88308 1.88807 1.93306 1.86126 1.99914 1.90808 1.87918 1.87657 1.93652 1.85945 1.88623 1.90597 1.96551 1.85064 1.95939 1.89214 2.16162 2.06355 2.05735 1.92899 1.98357 1.93195 1.87147 1.87230 1.87082 2.30905 2.66419 2.53725 2.33755 2.10685 2.08677 2.06393 2.13619 2.11970 2.02317 2.15884 1.94813 1.95584 2.03876 1.94940 1.95602 2.04598 1.61638 2.02720 2.02386 1.87606 1.95047 1.95052 1.89583 1.89532 1.89420 2.08422 1.51153 -2.66004 -0.64900 -2.76207 -0.65046 1.36059 -0.59843 1.51318 -2.75895 0.07122 2.12237 -2.09967 -0.34117 1.98306 -2.46439 -0.14015 1.78180 -2.17714 1.98556 -1.11615 -0.13009 3.05139 -2.16408 1.01740 0.35710 2.53511 -1.66809 2.81281 -1.46466 0.63831 0.70589 2.71160 -1.46861 -1.30752 0.69819 2.80116 -2.00257 1.09927 0.12167 -3.05967 2.14866 -1.03268 0.66198 -1.51809 2.68800 0.29306 -2.04284 -1.84071 2.10658 2.40396 0.06807 -0.52988 1.57513 -2.60172 2.64918 -1.52900 0.57734 2.23775 -0.04458 -2.20072 0.09017 0.71208 -1.15803 0.94858 0.94537 3.05771 -0.18530 0.16166 -3.08135 1.45135 -1.93265 -0.99864 -3.10799 2.04777 -0.06158 1.26596 -2.93865 -0.81201 3.13672 -1.06789 1.05875 0.15243 -1.91410 2.31114 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 -0.00001 0.00188 -0.00095 0.00026 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00053 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00035 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00138 -0.00005 -0.00002 -0.00004 -0.00006 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 0.00173 0.00172 0.00173 0.00005 0.00001 0.00006 0.00002 0.00005 0.00001 0.00004 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00005 -0.00005 -0.00004 -0.00010 -0.00009 -0.00009 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 0.00002 0.00006 0.00002 0.00006 0.00002 0.00005 0.00052 0.00052 0.00052 0.00008 0.00011 0.00009 0.00012 0.00009 0.00012 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00001 -0.00004 -0.00007 -0.00445 -0.00111 -0.00035 -0.00180 0.00004 -0.00015 -0.00000 -0.00020 0.00097 0.00102 0.00104 -0.00101 0.00086 -0.00120 -0.00189 -0.00187 -0.00188 -0.00038 -0.00037 -0.00038 0.00234 0.00234 0.00233 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00103 0.00043 -0.00068 -0.00000 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 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00004 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00188 -0.00095 0.00026 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00053 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00035 0.00158 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00138 -0.00005 -0.00002 -0.00004 -0.00006 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 0.00173 0.00172 0.00173 0.00005 0.00001 0.00006 0.00002 0.00005 0.00001 0.00004 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00005 -0.00005 -0.00004 -0.00010 -0.00009 -0.00009 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 0.00002 0.00006 0.00002 0.00006 0.00002 0.00005 0.00052 0.00052 0.00052 0.00008 0.00011 0.00009 0.00012 0.00009 0.00012 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00001 -0.00004 -0.00007 -0.00445 -0.00111 -0.00035 -0.00180 0.00004 -0.00015 -0.00000 -0.00020 0.00097 0.00102 0.00104 -0.00101 0.00086 -0.00120 -0.00189 -0.00188 -0.00189 -0.00038 -0.00037 -0.00038 0.00233 0.00234 0.00233 2.95216 2.08307 2.08898 2.76094 2.72881 2.07562 2.09681 2.95025 2.72671 2.07648 2.09760 2.08836 2.08370 2.76318 2.70725 2.08397 2.10313 2.08513 2.67473 2.67587 4.77944 4.59654 4.52768 2.54215 2.06125 2.05906 2.07230 2.56990 1.92532 1.92657 2.64490 2.07397 2.08792 2.08989 1.91557 1.88113 1.96569 1.85201 1.89229 1.95370 1.99797 1.89536 1.88308 1.88811 1.93306 1.86125 1.99914 1.90808 1.87919 1.87657 1.93652 1.85944 1.88623 1.90598 1.96551 1.85064 1.95938 1.89214 2.16164 2.06354 2.05735 1.92900 1.98357 1.93195 1.87146 1.87230 1.87082 2.30904 2.66606 2.53630 2.33781 2.10685 2.08678 2.06393 2.13619 2.11970 2.02316 2.15937 1.94813 1.95583 2.03873 1.94940 1.95601 2.04597 1.61673 2.02879 2.02386 1.87605 1.95048 1.95052 1.89584 1.89532 1.89419 2.08283 1.51148 -2.66006 -0.64904 -2.76213 -0.65048 1.36054 -0.59847 1.51318 -2.75899 0.07295 2.12410 -2.09794 -0.34113 1.98307 -2.46433 -0.14013 1.78185 -2.17713 1.98560 -1.11615 -0.13005 3.05139 -2.16404 1.01740 0.35704 2.53506 -1.66813 2.81272 -1.46475 0.63823 0.70579 2.71150 -1.46870 -1.30761 0.69810 2.80108 -2.00255 1.09932 0.12169 -3.05961 2.14868 -1.03263 0.66250 -1.51758 2.68852 0.29314 -2.04272 -1.84062 2.10670 2.40406 0.06819 -0.52990 1.57511 -2.60174 2.64913 -1.52905 0.57729 2.23771 -0.04459 -2.20076 0.09011 0.70763 -1.15914 0.94823 0.94357 3.05775 -0.18545 0.16166 -3.08155 1.45232 -1.93163 -0.99759 -3.10900 2.04863 -0.06278 1.26407 -2.94053 -0.81389 3.13634 -1.06825 1.05838 0.15476 -1.91176 2.31347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.004601 0.000906 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.152438e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 9 10 12 19 19 19 20 20 24 26 28 29 29 29 2 8 9 24 5 10 11 4 5 12 13 14 15 26 6 16 17 18 24 26 32 28 21 20 21 22 23 28 25 27 29 30 31 32 1.5622 1.1023 1.1054 1.461 1.444 1.0984 1.1096 1.5612 1.4429 1.0988 1.11 1.1051 1.1026 1.4622 1.4326 1.1028 1.1129 1.1034 1.4154 1.416 2.5286 2.4322 2.3963 1.3453 1.0908 1.0896 1.0966 1.3599 1.0188 1.0195 1.3996 1.0975 1.1049 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 3 5 5 5 16 16 17 24 1 2 3 20 20 21 19 19 23 12 1 1 7 4 4 7 10 10 20 28 28 28 30 30 31 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 9 10 12 19 19 19 20 20 20 21 24 24 24 26 26 26 28 28 28 29 29 29 29 29 29 32 8 9 24 9 24 24 5 10 11 10 11 11 5 12 13 12 13 13 14 15 26 15 26 26 3 6 6 16 17 18 17 18 18 26 32 28 21 21 22 22 23 28 28 19 7 25 25 7 27 27 20 29 29 30 31 32 31 32 32 29 109.7541 107.7816 112.6256 106.1125 108.4206 111.9378 114.4757 108.5973 107.8926 108.1785 110.756 106.6423 114.5424 109.3247 107.6692 107.5194 110.9545 106.5387 108.0733 109.2043 112.6153 106.034 112.2649 108.4115 123.8519 118.2328 117.8776 110.5233 113.65 110.6928 107.2271 107.2746 107.19 132.2986 152.6467 145.3737 133.9319 120.7134 119.563 118.2543 122.3949 121.4501 115.9189 123.6924 111.6194 112.0616 116.8122 111.6926 112.0715 117.226 92.6118 116.15 115.9586 107.49 111.7539 111.7566 108.6232 108.5937 108.5297 119.4168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 24 24 24 2 8 24 2 2 8 8 9 9 1 1 10 10 11 11 1 5 11 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 4 5 13 3 3 14 14 15 15 2 2 2 3 3 3 26 26 24 24 1 2 2 3 21 21 22 22 20 22 19 19 23 23 10 10 10 20 20 20 28 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 10 10 12 19 19 19 19 19 19 20 20 20 20 28 28 28 28 28 28 29 29 2 2 2 2 2 2 2 2 2 9 9 9 24 24 24 24 24 24 5 5 5 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 26 26 26 26 26 26 6 6 6 6 6 6 24 24 26 26 32 28 28 21 20 20 20 20 21 21 28 28 28 28 29 29 29 29 29 29 32 32 5 10 11 5 10 11 5 10 11 32 32 32 7 25 7 25 7 25 3 6 3 6 3 6 28 28 28 14 15 26 14 15 26 14 15 26 2 6 2 6 2 6 21 21 21 7 27 7 27 7 27 16 17 18 16 17 18 1 25 4 27 29 20 29 19 23 28 23 28 12 12 10 29 10 29 30 31 32 30 31 32 9 9 86.6041 -152.4093 -37.1848 -158.2551 -37.2685 77.956 -34.2875 86.6991 -158.0764 4.0805 121.603 -120.3022 -19.5479 113.6212 -141.1993 -8.0302 102.0898 -124.7411 113.764 -63.951 -7.4534 174.8316 -123.9926 58.2924 20.46 145.2512 -95.5745 161.1624 -83.9189 36.5727 40.4445 155.3632 -84.1452 -74.9155 40.0033 160.4949 -114.739 62.9835 6.9713 -175.3062 123.1094 -59.1681 37.9287 -86.9803 154.0109 16.791 -117.0458 -105.4649 120.6983 137.737 3.9002 -30.3599 90.2482 -149.0677 151.7869 -87.605 33.0791 128.2138 -2.5542 -126.0921 5.1665 40.7992 -66.3501 54.3496 54.1657 175.1937 -10.617 9.2625 -176.5482 83.1562 -110.7327 -57.2177 -178.0745 117.3283 -3.5285 72.5342 -168.3723 -46.5247 179.721 -61.1855 60.6621 8.7334 -109.6697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 290 A 277 A 277 458 290 51 50 863.8141681464 32 32 32 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 -0.0279143529 0.000000 1.562225 0.000000 3.634832 2.547264 0.000000 4.239911 3.642245 1.561198 0.000000 2.528836 1.444024 1.442918 2.527989 0.000000 3.115406 2.468774 2.463237 3.100190 1.432617 0.000000 2.379443 2.628528 2.620034 2.381970 2.459373 3.239700 0.000000 1.102314 2.195381 4.319406 4.925498 3.009721 3.122455 3.225349 0.000000 1.105446 2.171945 4.378154 5.035336 3.412586 4.164744 3.014379 1.764501 0.000000 2.177479 1.098371 2.599152 3.746817 2.069121 3.373270 2.784026 3.048924 2.347470 0.000000 2.176431 1.109585 3.298147 4.559307 2.109984 2.760080 3.716432 2.371612 2.603838 1.770785 0.000000 3.720423 2.586121 1.098827 2.186354 2.060098 3.364181 2.764542 4.582767 4.211708 2.165040 3.363764 0.000000 4.556033 3.295897 1.110000 2.172878 2.111798 2.762512 3.710595 5.121004 5.314475 3.367375 3.783983 1.770290 0.000000 5.059771 4.407112 2.174651 1.105115 3.421060 4.148303 3.045569 5.855064 5.721021 4.266839 5.338079 2.379736 2.581830 0.000000 4.897655 4.298032 2.187617 1.102648 2.980645 3.066516 3.210929 5.403058 5.810669 4.587339 5.090587 3.058616 2.372112 1.763593 0.000000 3.145241 2.584458 3.351824 4.171300 2.091960 1.102787 3.977746 2.832441 4.120457 3.610673 2.444613 4.108279 3.577810 5.202310 4.164373 0.000000 3.167030 3.038722 3.013154 3.119685 2.137801 1.112931 3.007411 3.085865 4.272023 3.958569 3.507022 3.934848 3.485917 4.224477 2.985278 1.783738 0.000000 4.186189 3.348892 2.592672 3.157464 2.094526 1.103405 3.999232 4.217496 5.213360 4.111428 3.555599 3.613157 2.454543 4.115995 2.812989 1.776603 1.783809 0.000000 3.670712 3.691815 3.843807 3.944128 4.110869 5.368071 2.617863 4.763622 3.499043 2.986829 4.653406 3.135601 4.827178 3.918601 5.033864 5.972936 5.464442 6.054508 0.000000 3.450797 3.619519 4.543096 4.963362 4.472797 5.735166 3.323375 4.488464 2.894286 2.840115 4.376814 3.797063 5.503310 5.085158 6.030589 6.115556 5.917124 6.542774 1.345250 0.000000 4.088425 3.688157 3.256295 3.447210 3.851514 5.185606 2.835842 5.180579 4.088342 2.888252 4.626367 2.396308 4.108755 3.237212 4.546327 5.875497 5.423746 5.705421 1.090764 2.120930 0.000000 4.117196 4.411008 4.393871 4.110684 4.689469 5.797885 2.689161 5.151166 4.006501 3.883168 5.438262 3.856251 5.414367 4.038306 5.144828 6.474540 5.692674 6.487363 1.089606 2.107919 1.871429 0.000000 3.620309 4.188024 5.410451 5.730107 5.159641 6.293627 3.777858 4.536704 2.862092 3.588739 4.884111 4.773254 6.420707 5.928038 6.762691 6.587336 6.350235 7.196255 2.143117 1.096611 3.109140 2.475075 0.000000 1.461018 2.516200 3.586661 3.616666 2.833639 3.305378 1.415402 2.089850 2.136205 2.977286 3.413620 3.787088 4.625909 4.413939 4.264747 3.701811 2.941186 4.298875 3.335843 3.547072 3.841698 3.411372 3.665229 0.000000 2.071427 3.168379 4.100151 3.951210 3.255583 3.286556 2.083826 2.198779 2.852931 3.833109 3.927258 4.512832 5.055578 4.850660 4.370470 3.627098 2.625861 4.258811 4.290164 4.543464 4.772248 4.233986 4.573333 1.018838 0.000000 3.626352 3.604272 2.516163 1.462213 2.848300 3.321640 1.416010 4.304906 4.392136 3.812133 4.640802 2.966017 3.418378 2.140993 2.091019 4.299485 2.939259 3.750192 3.500074 4.493799 3.416105 3.382431 5.030522 2.589616 2.831636 0.000000 3.987843 4.146276 3.192015 2.073103 3.302906 3.344295 2.089347 4.446736 4.857192 4.558790 5.100885 3.840153 3.961197 2.837415 2.196948 4.297731 2.662944 3.721609 4.418077 5.343126 4.420834 4.193640 5.763111 2.839820 2.704447 1.019497 0.000000 3.634990 3.393859 4.561017 5.368580 4.417257 5.743468 4.028516 4.594796 3.016460 2.432157 3.873625 3.711109 5.357498 5.517416 6.403011 5.977002 6.160955 6.499205 2.359700 1.359937 2.628453 3.340629 2.087029 4.197141 5.200272 5.196387 6.073925 0.000000 4.108201 4.083962 5.728794 6.625844 5.338581 6.546214 5.083202 4.863538 3.219320 3.297702 4.273179 4.956146 6.490739 6.864300 7.622138 6.569854 6.974674 7.378127 3.597247 2.339802 4.011637 4.447605 2.467914 4.916745 5.850465 6.365627 7.166144 1.399618 0.000000 4.631584 4.311789 5.945679 7.034571 5.554243 6.751257 5.742788 5.298252 3.841118 3.512546 4.267702 5.154688 6.556120 7.269514 7.987040 6.684244 7.328241 7.502882 4.378719 3.248841 4.576115 5.327905 3.539650 5.618793 6.534817 6.967626 7.782352 2.021569 1.097499 0.000000 4.995225 5.110259 6.619283 7.390398 6.325236 7.552429 5.783957 5.760945 4.043087 4.302160 5.361941 5.789380 7.410644 7.531721 8.428538 7.618164 7.915262 8.392574 3.952609 2.668274 4.462152 4.662983 2.537545 5.640831 6.573097 7.051044 7.866541 2.079893 1.104880 1.788782 0.000000 3.547026 3.843408 5.858079 6.727027 5.215878 6.263182 4.937117 4.139628 2.528625 3.322404 3.952473 5.254856 6.676708 7.122926 7.664658 6.167387 6.606520 7.191438 3.932750 2.665061 4.502691 4.666790 2.487695 4.468049 5.306658 6.308573 6.994975 2.080739 1.105922 1.789299 1.794565 0.000000 C8H19BN3O(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 0 164.91610000000003 AuxInfo=1/0/N:6,1,4,2,3,7,24,26,5;19,29,20,28/E:(2,3)(4,5)(7,8);/CRV:6.2;1.3,3.3/rA:32nCCCCNCB2HHHHHHHHHHHC3C3HHHNHNHOCHHH/rB:s1;;s3;s2s3;s5;;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s1s7;s24;s4s7;s26;s20;s28;s29;s29;s29;/rC:.1882,-1.4082,1.1467;-.1292,-1.4069,-.383;-1.6387,.3343,-1.4683;-2.3387,1.4749,-.6643;-1.4314,-.8839,-.7234;-2.588,-1.5881,-.2556;-.7312,.7776,.9493;-.1947,-2.3344,1.6058;1.287,-1.4394,1.2635;.6287,-.8008,-.8974;-.0126,-2.4453,-.7562;-.6552,.6829,-1.8126;-2.2434,.1444,-2.3795;-2.1431,2.4305,-1.1838;-3.4307,1.3266,-.7003;-2.3757,-2.6669,-.1705;-2.9483,-1.2436,.7395;-3.4267,-1.474,-.9635;1.5052,1.8636,.1293;2.5132,.9821,.2586;1.0545,2.0554,-.8453;1.2874,2.5543,.9433;3.0374,.8244,1.2087;-.4028,-.2686,1.8443;-1.1267,-.5556,2.5012;-1.9236,1.5113,.7373;-2.701,1.3313,1.3719;2.863,.1501,-.7587;3.9002,-.7492,-.4855;4.063,-1.3494,-1.3898;4.8405,-.2258,-.2352;3.644,-1.4295,.3479; 1.1662476 0.5182679 0.4696244 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= 290 290 290 290 290 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -579.930060936507 -579.930060937 1 0.7748 5.735539819590e+02 -3.074613970315e+03 1.057343673626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145552274 LenY= 3145467733 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. 0.7748 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9628 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2989253465. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.31D-14 1.01D-09 XBig12= 1.38D+02 5.86D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.31D-14 1.01D-09 XBig12= 9.31D+00 6.58D-01. 96 vectors produced by pass 2 Test12= 2.31D-14 1.01D-09 XBig12= 3.11D-01 9.96D-02. 96 vectors produced by pass 3 Test12= 2.31D-14 1.01D-09 XBig12= 4.88D-03 9.91D-03. 96 vectors produced by pass 4 Test12= 2.31D-14 1.01D-09 XBig12= 5.25D-05 8.51D-04. 96 vectors produced by pass 5 Test12= 2.31D-14 1.01D-09 XBig12= 5.63D-07 6.85D-05. 96 vectors produced by pass 6 Test12= 2.31D-14 1.01D-09 XBig12= 5.22D-09 7.07D-06. 44 vectors produced by pass 7 Test12= 2.31D-14 1.01D-09 XBig12= 3.41D-11 3.80D-07. 5 vectors produced by pass 8 Test12= 2.31D-14 1.01D-09 XBig12= 2.29D-13 3.30D-08. 3 vectors produced by pass 9 Test12= 2.31D-14 1.01D-09 XBig12= 2.09D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 724 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.577 -6.775 122.578 -0.013 -3.641 108.523 154.070 -10.543 130.529 -2.037 -3.763 123.110 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 C C C C N C B H H H H H H H H H H H C C H H H N H N H O C H H H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 14 1 14 1 17 13 1 1 1 0.01209 0.01391 0.01401 0.01708 0.01070 0.00017 0.41905 -0.00037 -0.00020 0.00145 0.00074 0.00153 0.00105 -0.00021 -0.00030 0.00006 0.00036 0.00008 -0.01404 0.05647 0.00599 0.00451 -0.00412 0.05685 0.01220 0.08780 0.01397 0.01895 -0.00147 -0.00015 0.00069 0.00061 13.59685 15.63962 15.74767 19.20650 3.45592 0.19044 601.07438 -1.65318 -0.89656 6.46471 3.29729 6.84438 4.70322 -0.94999 -1.34438 0.28604 1.61086 0.37701 -15.77830 63.48636 26.78801 20.15373 -18.42466 18.36795 54.52145 28.36963 62.44025 -11.48761 -1.65269 -0.65728 3.07682 2.70924 4.85170 5.58060 5.61916 6.85336 1.23316 0.06795 214.47829 -0.58990 -0.31991 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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) 0 2-A -579.9300609 0.774816 0. 0.750143 1.992E-9 7.988E-7 0.2813301 0.296815 -579.6332459 -579.6323017 -579.6932201 5.8381375,-3.3524445,-2.485693,-2.2597638,0.0049428,-1.2146759 C01 [X(C8H19B1N3O1)] -0.2782085 -0.8746573 0.1692898 0.2663157 -0.1811936 -0.0397694 -0.0560549 0.4409135 0.07315 -0.1350916 0.1502878 0.1832051 0.4670921 -0.2962331 0.1421524 -0.1682077 0.3593575 0.0785786 0.231392 0.0515394 0.2100347 0.184517 -0.1028836 0.1595013 -0.1248727 0.5397653 -0.2283065 0.2253397 -0.0966603 0.4469817 0.2744507 0.0371762 0.0880351 -0.0593444 0.2005064 -0.050991 0.2914778 -0.1739079 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AuxInfo=1/0/N:6,1,4,2,3,7,24,26,5;19,29,20,28/E:(2,3)(4,5)(7,8);/CRV:6.2;1.3,3.3/rA:32nCCCCNCB2HHHHHHHHHHHC3C3HHHNHNHOCHHH/rB:s1;;s3;s2s3;s5;;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s1s7;s24;s4s7;s26;s20;s28;s29;s29;s29;/rC:.1877,-1.4111,1.1424;-.1289,-1.4054,-.3874;-1.6378,.339,-1.4685;-2.3381,1.4773,-.6615;-1.4309,-.8814,-.727;-2.5878,-1.5868,-.2618;-.7314,.7753,.9508;-.1954,-2.3385,1.5987;1.2865,-1.4426,1.2596;.6293,-.7978,-.8998;-.0122,-2.4427,-.7635;-.6541,.6886,-1.8113;-2.2421,.1518,-2.3806;-2.1422,2.4344,-1.1783;-3.4301,1.3292,-.6986;-2.3755,-2.6659,-.1797;-2.9485,-1.2451,.7341;-3.4261,-1.4707,-.9697;1.5054,1.8635,.135;2.5133,.9817,.2623;1.0552,2.0582,-.8393;1.2872,2.552,.9509;3.0371,.8212,1.2122;-.4035,-.2734,1.843;-1.1278,-.5622,2.4987;-1.9237,1.5097,.7403;-2.7014,1.3279,1.374;2.8636,.1525,-.7572;3.9006,-.7475,-.4861;4.0638,-1.3452,-1.3919;4.8408,-.225,-.2339;3.644,-1.4302,.3453; Gaussian 16 29-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C8H19BN3O)] 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 0 164.91610000000003 AuxInfo=1/0/N:6,1,4,2,3,7,24,26,5;19,29,20,28/E:(2,3)(4,5)(7,8);/CRV:6.2;1.3,3.3/rA:32nCCCCNCB2HHHHHHHHHHHC3C3HHHNHNHOCHHH/rB:s1;;s3;s2s3;s5;;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s1s7;s24;s4s7;s26;s20;s28;s29;s29;s29;/rC:.1877,-1.4111,1.1424;-.1289,-1.4054,-.3874;-1.6378,.339,-1.4685;-2.3381,1.4773,-.6615;-1.4309,-.8814,-.727;-2.5878,-1.5868,-.2618;-.7314,.7753,.9508;-.1954,-2.3385,1.5987;1.2865,-1.4426,1.2596;.6293,-.7978,-.8998;-.0122,-2.4427,-.7635;-.6541,.6886,-1.8113;-2.2421,.1518,-2.3806;-2.1422,2.4344,-1.1783;-3.4301,1.3292,-.6986;-2.3755,-2.6659,-.1797;-2.9485,-1.2451,.7341;-3.4261,-1.4707,-.9697;1.5054,1.8635,.135;2.5133,.9817,.2623;1.0552,2.0582,-.8393;1.2872,2.552,.9509;3.0371,.8212,1.2122;-.4035,-.2734,1.843;-1.1278,-.5622,2.4987;-1.9237,1.5097,.7403;-2.7014,1.3279,1.374;2.8636,.1525,-.7572;3.9006,-.7475,-.4861;4.0638,-1.3452,-1.3919;4.8408,-.225,-.2339;3.644,-1.4302,.3453; chk=89_TS_OMe.chk Mem=24000MB 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 12 12 12 12 14 12 11 1 1 1 1 1 1 1 1 1 1 1 12 12 1 1 1 14 1 14 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 3 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 2 1 2 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "89_TS_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 753 A 669 A 669 986 753 51 50 863.8141681464 32 32 32 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 -0.0279143529 0.000000 1.562225 0.000000 3.634832 2.547264 0.000000 4.239911 3.642245 1.561198 0.000000 2.528836 1.444024 1.442918 2.527989 0.000000 3.115406 2.468774 2.463237 3.100190 1.432617 0.000000 2.379443 2.628528 2.620034 2.381970 2.459373 3.239700 0.000000 1.102314 2.195381 4.319406 4.925498 3.009721 3.122455 3.225349 0.000000 1.105446 2.171945 4.378154 5.035336 3.412586 4.164744 3.014379 1.764501 0.000000 2.177479 1.098371 2.599152 3.746817 2.069121 3.373270 2.784026 3.048924 2.347470 0.000000 2.176431 1.109585 3.298147 4.559307 2.109984 2.760080 3.716432 2.371612 2.603838 1.770785 0.000000 3.720423 2.586121 1.098827 2.186354 2.060098 3.364181 2.764542 4.582767 4.211708 2.165040 3.363764 0.000000 4.556033 3.295897 1.110000 2.172878 2.111798 2.762512 3.710595 5.121004 5.314475 3.367375 3.783983 1.770290 0.000000 5.059771 4.407112 2.174651 1.105115 3.421060 4.148303 3.045569 5.855064 5.721021 4.266839 5.338079 2.379736 2.581830 0.000000 4.897655 4.298032 2.187617 1.102648 2.980645 3.066516 3.210929 5.403058 5.810669 4.587339 5.090587 3.058616 2.372112 1.763593 0.000000 3.145241 2.584458 3.351824 4.171300 2.091960 1.102787 3.977746 2.832441 4.120457 3.610673 2.444613 4.108279 3.577810 5.202310 4.164373 0.000000 3.167030 3.038722 3.013154 3.119685 2.137801 1.112931 3.007411 3.085865 4.272023 3.958569 3.507022 3.934848 3.485917 4.224477 2.985278 1.783738 0.000000 4.186189 3.348892 2.592672 3.157464 2.094526 1.103405 3.999232 4.217496 5.213360 4.111428 3.555599 3.613157 2.454543 4.115995 2.812989 1.776603 1.783809 0.000000 3.670712 3.691815 3.843807 3.944128 4.110869 5.368071 2.617863 4.763622 3.499043 2.986829 4.653406 3.135601 4.827178 3.918601 5.033864 5.972936 5.464442 6.054508 0.000000 3.450797 3.619519 4.543096 4.963362 4.472797 5.735166 3.323375 4.488464 2.894286 2.840115 4.376814 3.797063 5.503310 5.085158 6.030589 6.115556 5.917124 6.542774 1.345250 0.000000 4.088425 3.688157 3.256295 3.447210 3.851514 5.185606 2.835842 5.180579 4.088342 2.888252 4.626367 2.396308 4.108755 3.237212 4.546327 5.875497 5.423746 5.705421 1.090764 2.120930 0.000000 4.117196 4.411008 4.393871 4.110684 4.689469 5.797885 2.689161 5.151166 4.006501 3.883168 5.438262 3.856251 5.414367 4.038306 5.144828 6.474540 5.692674 6.487363 1.089606 2.107919 1.871429 0.000000 3.620309 4.188024 5.410451 5.730107 5.159641 6.293627 3.777858 4.536704 2.862092 3.588739 4.884111 4.773254 6.420707 5.928038 6.762691 6.587336 6.350235 7.196255 2.143117 1.096611 3.109140 2.475075 0.000000 1.461018 2.516200 3.586661 3.616666 2.833639 3.305378 1.415402 2.089850 2.136205 2.977286 3.413620 3.787088 4.625909 4.413939 4.264747 3.701811 2.941186 4.298875 3.335843 3.547072 3.841698 3.411372 3.665229 0.000000 2.071427 3.168379 4.100151 3.951210 3.255583 3.286556 2.083826 2.198779 2.852931 3.833109 3.927258 4.512832 5.055578 4.850660 4.370470 3.627098 2.625861 4.258811 4.290164 4.543464 4.772248 4.233986 4.573333 1.018838 0.000000 3.626352 3.604272 2.516163 1.462213 2.848300 3.321640 1.416010 4.304906 4.392136 3.812133 4.640802 2.966017 3.418378 2.140993 2.091019 4.299485 2.939259 3.750192 3.500074 4.493799 3.416105 3.382431 5.030522 2.589616 2.831636 0.000000 3.987843 4.146276 3.192015 2.073103 3.302906 3.344295 2.089347 4.446736 4.857192 4.558790 5.100885 3.840153 3.961197 2.837415 2.196948 4.297731 2.662944 3.721609 4.418077 5.343126 4.420834 4.193640 5.763111 2.839820 2.704447 1.019497 0.000000 3.634990 3.393859 4.561017 5.368580 4.417257 5.743468 4.028516 4.594796 3.016460 2.432157 3.873625 3.711109 5.357498 5.517416 6.403011 5.977002 6.160955 6.499205 2.359700 1.359937 2.628453 3.340629 2.087029 4.197141 5.200272 5.196387 6.073925 0.000000 4.108201 4.083962 5.728794 6.625844 5.338581 6.546214 5.083202 4.863538 3.219320 3.297702 4.273179 4.956146 6.490739 6.864300 7.622138 6.569854 6.974674 7.378127 3.597247 2.339802 4.011637 4.447605 2.467914 4.916745 5.850465 6.365627 7.166144 1.399618 0.000000 4.631584 4.311789 5.945679 7.034571 5.554243 6.751257 5.742788 5.298252 3.841118 3.512546 4.267702 5.154688 6.556120 7.269514 7.987040 6.684244 7.328241 7.502882 4.378719 3.248841 4.576115 5.327905 3.539650 5.618793 6.534817 6.967626 7.782352 2.021569 1.097499 0.000000 4.995225 5.110259 6.619283 7.390398 6.325236 7.552429 5.783957 5.760945 4.043087 4.302160 5.361941 5.789380 7.410644 7.531721 8.428538 7.618164 7.915262 8.392574 3.952609 2.668274 4.462152 4.662983 2.537545 5.640831 6.573097 7.051044 7.866541 2.079893 1.104880 1.788782 0.000000 3.547026 3.843408 5.858079 6.727027 5.215878 6.263182 4.937117 4.139628 2.528625 3.322404 3.952473 5.254856 6.676708 7.122926 7.664658 6.167387 6.606520 7.191438 3.932750 2.665061 4.502691 4.666790 2.487695 4.468049 5.306658 6.308573 6.994975 2.080739 1.105922 1.789299 1.794565 0.000000 C8H19BN3O(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 0 164.91610000000003 AuxInfo=1/0/N:6,1,4,2,3,7,24,26,5;19,29,20,28/E:(2,3)(4,5)(7,8);/CRV:6.2;1.3,3.3/rA:32nCCCCNCB2HHHHHHHHHHHC3C3HHHNHNHOCHHH/rB:s1;;s3;s2s3;s5;;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s1s7;s24;s4s7;s26;s20;s28;s29;s29;s29;/rC:.1882,-1.4082,1.1467;-.1292,-1.4069,-.383;-1.6387,.3343,-1.4683;-2.3387,1.4749,-.6643;-1.4314,-.8839,-.7234;-2.588,-1.5881,-.2556;-.7312,.7776,.9493;-.1947,-2.3344,1.6058;1.287,-1.4394,1.2635;.6287,-.8008,-.8974;-.0126,-2.4453,-.7562;-.6552,.6829,-1.8126;-2.2434,.1444,-2.3795;-2.1431,2.4305,-1.1838;-3.4307,1.3266,-.7003;-2.3757,-2.6669,-.1705;-2.9483,-1.2436,.7395;-3.4267,-1.474,-.9635;1.5052,1.8636,.1293;2.5132,.9821,.2586;1.0545,2.0554,-.8453;1.2874,2.5543,.9433;3.0374,.8244,1.2087;-.4028,-.2686,1.8443;-1.1267,-.5556,2.5012;-1.9236,1.5113,.7373;-2.701,1.3313,1.3719;2.863,.1501,-.7587;3.9002,-.7492,-.4855;4.063,-1.3494,-1.3898;4.8405,-.2258,-.2352;3.644,-1.4295,.3479; 1.1662476 0.5182679 0.4696244 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= 750 750 750 750 750 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -580.262213773014 -580.410864755370 -0.148650982355 -580.565486384786 -0.154621629416 -580.565769895763 -0.000283510978 -580.565833780568 -0.000063884804 -580.565842438580 -0.000008658012 -580.565843596273 -0.000001157693 -580.565843928452 -0.000000332180 -580.565844081613 -0.000000153161 -580.565844137151 -0.000000055538 -580.565844150096 -0.000000012946 -580.565844152285 -0.000000002188 -580.565844152883 -0.000000000598 -580.565844153170 -0.000000000287 -580.565844153326 -0.000000000156 -580.565844153349 -0.000000000023 -580.565844153 16 0.7737 5.773601790392e+02 -3.079436860757e+03 1.057724583771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144577608 LenY= 3144009846 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. 0.7737 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 C C C C N C B H H H H H H H H H H H C C H H H N H N H O C H H H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 14 1 14 1 17 13 1 1 1 0.00835 0.01114 0.01115 0.01277 0.00729 0.00038 0.30619 -0.00041 -0.00020 0.00140 0.00081 0.00150 0.00116 -0.00024 -0.00036 0.00005 0.00032 0.00008 0.00549 0.01944 0.00603 0.00462 -0.00409 0.06028 0.01336 0.08801 0.01525 0.00873 -0.00095 -0.00015 0.00061 0.00054 9.38483 12.52039 12.53825 14.35258 2.35485 0.42472 439.18440 -1.82226 -0.87634 6.27751 3.61338 6.70903 5.17917 -1.05622 -1.61803 0.24501 1.42183 0.35780 6.17122 21.85517 26.95159 20.66846 -18.29072 19.47817 59.73610 28.43707 68.17571 -5.29150 -1.06483 -0.65453 2.73188 2.40585 3.34874 4.46759 4.47396 5.12136 0.84027 0.15155 156.71191 -0.65023 -0.31270 2.23997 1.28934 2.39395 1.84806 -0.37688 -0.57735 0.08742 0.50735 0.12767 2.20205 7.79847 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-10-29T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-580.5658442 S2=0.773711 S2-1=0. S2A=0.750135 RMSD=9.055e-09 Dipole=-0.2878014,-0.873776,0.0919381 Quadrupole=5.4401513,-3.1994531,-2.2406982,-2.276645,-0.0156637,-1.2143044 PG=C01 [X(C8H19B1N3O1)] 0 0.187720994 -1.4110631202 1.1423916772 0 -0.1288612923 -1.4053771775 -0.387408558 0 -1.6377782617 0.3390396644 -1.4684888986 0 -2.3380949431 1.4773449876 -0.6615468229 0 -1.4308996039 -0.8813505447 -0.7269618807 0 -2.587751347 -1.586804512 -0.2617524054 0 -0.7314340859 0.7753002112 0.9507665036 0 -0.1953762142 -2.3384953706 1.5986845214 0 1.2864785212 -1.4426055483 1.2596414493 0 0.6293014447 -0.7978367807 -0.8997581644 0 -0.0121630456 -2.4427216043 -0.7635413392 0 -0.6540581639 0.6885747577 -1.8113312877 0 -2.242056107 0.1517634459 -2.3805607832 0 -2.1421859608 2.4343782883 -1.1782536902 0 -3.4301186609 1.3292062652 -0.6985831379 0 -2.3755157722 -2.6658588156 -0.1796698617 0 -2.9484967623 -1.24514931 0.7341136175 0 -3.4260932292 -1.4706836323 -0.9697088468 0 1.5054102029 1.8635301342 0.1349901794 0 2.5132820772 0.9816588667 0.2622509388 0 1.0551749376 2.058203964 -0.8392568019 0 1.2872280832 2.5519797531 0.9508786833 0 3.0370873586 0.821172777 1.2122125015 0 -0.4035375306 -0.2734347429 1.8429553835 0 -1.1278143834 -0.5622368801 2.4987358614 0 -1.9237062489 1.5096662409 0.7403463844 0 -2.7014194624 1.3279370883 1.3739945525 0 2.8635651014 0.1524890257 -0.7571640781 0 3.9005649096 -0.7475463046 -0.4860585113 0 4.0638469587 -1.3452140125 -1.3919487098 0 4.8408366221 -0.2250095842 -0.2338603325 0 3.6439748646 -1.4302255299 0.3453108565