Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 53 54 286 (5D, 7F) def2SVP 90 90 C1[X(C9H18BN2O2)] C1[X(C9H18BN2O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 178.91950000000003 0 2 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;21,29,23,26,28,27/E:(1,2)(3,4)(7,8);/CRV:5.3;1.3,3.3,4.3,5.1/rA:32nCCC3HHHHNNCHHHCHHHBHHC3HC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-2.6479,1.5285,.7721;-3.3684,.1985,.9456;-1.7793,-.0062,-.739;-3.2794,2.2565,.2234;-2.3446,1.987,1.7247;-4.462,.3009,1.0136;-3.016,-.3338,1.8534;-1.499,1.1346,-.02;-2.9705,-.5042,-.2575;-.5591,2.136,-.4611;.4111,1.6755,-.6815;-.9206,2.6795,-1.3539;-.4034,2.8566,.3538;-3.416,-1.8538,-.4707;-4.497,-1.9156,-.2766;-3.2321,-2.1499,-1.5101;-2.9,-2.5766,.191;-.9254,-.6084,-1.8385;.0911,-.054,-2.1845;-1.2642,-1.6422,-2.3676;.7534,-1.3687,1.1152;.2569,-.3947,1.1485;2.0238,-1.4726,.7262;2.541,-2.4327,.6659;.1746,-2.2526,1.3921;2.7971,-.2697,.3259;4.0451,-.5999,-.0435;2.3783,.8863,.3214;4.8762,.4646,-.47;4.4389,.9788,-1.3382;5.0159,1.2007,.3353;5.8376,.0149,-.7418; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=imidazolidine_a_COOMe.log chk=imidazolidine_a_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 0 1 0 1 1 0 0 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 /NFS_R1/Quicomp/gaussian/g16_C02/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 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 11 14 14 14 18 18 21 21 21 23 23 26 26 27 29 29 29 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 28 15 16 17 19 20 22 23 25 24 26 27 28 29 30 31 32 1.5225 1.109 1.0999 1.45 1.1005 1.1098 1.4489 1.3773 1.3779 1.5169 1.4424 1.4371 1.0963 1.106 1.0989 2.3449 1.1 1.0964 1.1075 1.2084 1.2098 1.0937 1.3326 1.0922 1.0922 1.485 1.3428 1.2295 1.4162 1.0998 1.0999 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 10 9 9 9 15 15 16 3 3 19 22 22 23 21 21 24 23 23 27 26 11 27 27 27 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 14 14 14 14 14 14 18 18 18 21 21 21 23 23 23 26 26 26 27 28 29 29 29 29 29 29 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 28 15 16 17 16 17 17 19 20 20 23 25 25 24 26 26 27 28 28 29 26 30 31 32 31 32 32 111.1236 113.3276 101.5345 108.1682 111.0528 111.5851 113.3341 111.2221 101.4806 108.0354 111.672 111.0599 107.0307 126.3424 126.6215 110.4173 119.6509 123.2349 110.6272 119.569 123.745 110.2714 112.025 108.7138 109.4724 107.409 108.8249 142.919 109.3467 110.0177 112.3266 108.4749 108.4073 108.1776 119.9335 119.906 120.1605 120.7387 118.1887 121.0642 122.4209 120.7902 116.7786 111.0364 125.8181 123.1455 116.3217 127.1376 110.8435 110.9241 106.33 108.3928 110.177 110.1759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 9 9 1 1 1 3 3 3 2 2 2 3 3 3 8 12 13 10 22 22 25 25 21 21 24 24 23 28 23 27 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 21 21 21 21 23 23 23 23 26 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 28 23 23 23 23 26 26 26 26 27 27 28 28 29 29 29 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 19 20 11 12 13 11 12 13 15 16 17 15 16 17 28 28 28 26 24 26 24 26 27 28 27 28 29 29 11 11 30 31 32 -30.3555 -152.3083 89.513 91.6927 -30.2602 -148.4388 -148.5124 89.5347 -28.6439 25.3054 177.5358 -92.9025 59.328 146.3276 -61.442 24.4799 178.116 145.5195 -60.8444 -93.8156 59.8206 -10.9191 -161.9662 169.8849 18.8378 -9.5728 -161.8953 169.6203 17.2978 -2.3317 177.7144 178.6262 -1.3278 157.5998 -80.2087 40.0924 -53.8691 68.3225 -171.3765 47.6796 166.7161 -72.7169 -162.3079 -43.2714 77.2956 -80.4148 155.901 37.896 116.4324 -178.9063 -0.1111 0.0151 178.8104 -179.2756 0.6609 -0.4147 179.5217 178.9775 -0.961 -51.5138 128.4154 -59.5019 60.9646 -179.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 300 A 286 A 476 300 896.7887103510 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. local minimum Step number 65 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00191 0.00395 0.00475 0.00611 0.00849 0.01100 0.01352 0.01652 0.01722 0.01821 0.02084 0.02207 0.02669 0.03133 0.03419 0.03862 0.04399 0.04538 0.04701 0.05525 0.05699 0.05910 0.06107 0.07003 0.07500 0.07721 0.07765 0.08134 0.08212 0.08412 0.10292 0.10505 0.10684 0.11188 0.12647 0.15611 0.15830 0.15935 0.15980 0.15997 0.16012 0.16056 0.16060 0.16128 0.16292 0.16505 0.18590 0.21355 0.21757 0.22413 0.22980 0.23555 0.23748 0.23969 0.24264 0.26787 0.28110 0.29158 0.31444 0.32690 0.32790 0.32857 0.33082 0.33209 0.33554 0.33631 0.33666 0.33685 0.33735 0.33858 0.34125 0.34192 0.34384 0.34545 0.34686 0.35074 0.36184 0.37421 0.37994 0.39419 0.40004 0.43914 0.46739 0.47740 0.50761 0.53781 0.64302 0.94407 1.23799 -2.13235518e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.87726 2.09566 2.07778 2.73848 2.07943 2.09454 2.73927 2.60006 2.59968 2.86538 2.71778 2.71435 2.07331 2.08983 2.07785 5.20678 2.07934 2.07161 2.09145 2.28197 2.28749 2.06687 2.51840 2.06384 2.06522 2.81338 2.52790 2.27557 2.68469 2.07969 2.07738 2.07102 1.94131 1.97981 1.76692 1.89169 1.93963 1.94331 1.97756 1.94299 1.77026 1.89406 1.94751 1.92990 1.86518 2.20289 2.21505 1.92842 2.10297 2.15958 1.93312 2.08797 2.16841 1.91520 1.96332 1.89575 1.90142 1.88697 1.89965 2.00755 1.91167 1.91822 1.95690 1.89320 1.88939 1.89317 2.09344 2.09355 2.09618 2.09174 2.06776 2.12368 2.13395 2.10642 2.04263 1.93888 2.18275 2.16117 2.02779 1.77643 1.92808 1.93080 1.85350 1.90292 1.92321 1.92517 -0.53400 -2.67462 1.55547 1.60388 -0.53673 -2.58983 -2.59579 1.54678 -0.50632 0.46221 -3.11157 -1.60080 1.10860 2.57165 -1.00214 0.42022 3.12922 2.53092 -1.04327 -1.64234 1.06666 -0.21650 -2.90915 2.91384 0.22119 -0.14704 -2.83214 3.00591 0.32081 -0.04929 3.08749 3.07884 -0.06756 2.77077 -1.39269 0.71135 -0.86215 1.25757 -2.92158 0.88471 2.96301 -1.21312 -2.75094 -0.67263 1.43442 -0.90298 -3.05946 1.16189 0.30576 3.12922 0.00857 -0.00727 -3.12792 3.09832 -0.01395 -0.02339 -3.13566 -3.09793 0.01477 -1.34630 1.82823 -1.13154 0.97722 3.06635 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00006 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00008 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00012 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00014 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00006 -0.00013 -0.00007 -0.00007 -0.00014 -0.00008 -0.00005 -0.00012 -0.00007 -0.00003 0.00026 0.00000 0.00029 0.00001 0.00031 0.00015 0.00011 0.00015 0.00012 0.00019 0.00015 0.00012 -0.00019 0.00016 -0.00016 -0.00017 -0.00015 -0.00021 -0.00019 -0.00014 -0.00015 -0.00010 -0.00011 -0.00011 -0.00010 -0.00009 0.00022 0.00023 0.00023 -0.00017 -0.00017 -0.00018 -0.00020 -0.00021 -0.00021 -0.00014 -0.00016 -0.00016 -0.00013 -0.00001 -0.00000 -0.00001 0.00000 -0.00025 -0.00030 -0.00024 -0.00029 -0.00003 0.00002 0.00009 0.00003 0.00007 0.00008 0.00007 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00010 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00002 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2.07934 2.07161 2.09145 2.28196 2.28749 2.06686 2.51840 2.06384 2.06522 2.81338 2.52787 2.27560 2.68471 2.07969 2.07737 2.07102 1.94128 1.97986 1.76692 1.89166 1.93963 1.94331 1.97756 1.94299 1.77024 1.89411 1.94749 1.92988 1.86518 2.20290 2.21504 1.92844 2.10307 2.15961 1.93311 2.08802 2.16841 1.91518 1.96331 1.89575 1.90144 1.88696 1.89967 2.00753 1.91166 1.91821 1.95693 1.89320 1.88939 1.89315 2.09343 2.09356 2.09618 2.09173 2.06778 2.12367 2.13391 2.10640 2.04269 1.93888 2.18272 2.16119 2.02784 1.77657 1.92806 1.93079 1.85348 1.90294 1.92323 1.92518 -0.53399 -2.67467 1.55546 1.60387 -0.53682 -2.58987 -2.59578 1.54673 -0.50633 0.46215 -3.11131 -1.60083 1.10890 2.57164 -1.00181 0.42032 3.12941 2.53100 -1.04310 -1.64222 1.06687 -0.21637 -2.90938 2.91401 0.22101 -0.14718 -2.83239 3.00572 0.32051 -0.04946 3.08733 3.07872 -0.06767 2.77068 -1.39278 0.71128 -0.86188 1.25785 -2.92128 0.88442 2.96272 -1.21341 -2.75112 -0.67282 1.43423 -0.90323 -3.05970 1.16162 0.30589 3.12916 0.00856 -0.00726 -3.12785 3.09803 -0.01433 -0.02363 -3.13599 -3.09801 0.01479 -1.34623 1.82819 -1.13168 0.97707 3.06620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.001039 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.038192e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 11 14 14 14 18 18 21 21 21 23 23 26 26 27 29 29 29 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 28 15 16 17 19 20 22 23 25 24 26 27 28 29 30 31 32 1.5226 1.109 1.0995 1.4491 1.1004 1.1084 1.4496 1.3759 1.3757 1.5163 1.4382 1.4364 1.0971 1.1059 1.0995 2.7553 1.1003 1.0962 1.1067 1.2076 1.2105 1.0937 1.3327 1.0921 1.0929 1.4888 1.3377 1.2042 1.4207 1.1005 1.0993 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 10 9 9 9 15 15 16 3 3 19 22 22 23 21 21 24 23 23 27 26 11 27 27 27 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 14 14 14 14 14 14 18 18 18 21 21 21 23 23 23 26 26 26 27 28 29 29 29 29 29 29 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 28 15 16 17 16 17 17 19 20 20 23 25 25 24 26 26 27 28 28 29 26 30 31 32 31 32 32 111.229 113.4349 101.2368 108.3857 111.1324 111.3432 113.3058 111.325 101.4286 108.5215 111.5838 110.5752 106.8669 126.2165 126.9131 110.4903 120.4914 123.7347 110.7596 119.6317 124.2406 109.7329 112.4897 108.6186 108.9433 108.1152 108.842 115.0241 109.5308 109.9058 112.1223 108.4722 108.2543 108.4704 119.9454 119.9517 120.1023 119.8476 118.4739 121.6779 122.2666 120.6889 117.0343 111.0894 125.0622 123.8257 116.184 101.7819 110.4707 110.6265 106.1977 109.0295 110.192 110.3043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 9 9 1 1 1 3 3 3 2 2 2 3 3 3 8 12 13 10 22 22 25 25 21 21 24 24 23 28 23 27 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 21 21 21 21 23 23 23 23 26 26 26 26 27 27 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 28 23 23 23 23 26 26 26 26 27 27 28 28 29 29 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 19 20 11 12 13 11 12 13 15 16 17 15 16 17 28 28 28 26 24 26 24 26 27 28 27 28 29 29 11 11 30 31 -30.596 -153.2442 89.1221 91.8956 -30.7526 -148.3863 -148.7281 88.6237 -29.01 26.4828 -178.2799 -91.7192 63.5181 147.3445 -57.4182 24.0769 179.2911 145.011 -59.7748 -94.0989 61.1153 -12.4047 -166.6821 166.9507 12.6733 -8.4245 -162.2696 172.226 18.3809 -2.824 176.9004 176.4044 -3.8712 158.7536 -79.795 40.7573 -49.3978 72.0536 -167.3941 50.6899 169.7679 -69.5067 -157.6171 -38.5391 82.1862 -51.7371 -175.294 66.5715 17.5187 179.2912 0.491 -0.4165 -179.2167 177.5207 -0.7992 -1.3403 -179.6602 -177.4984 0.8462 -77.1371 104.75 -64.8323 55.9903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0218459653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.91950000000003 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;21,29,23,26,28,27/E:(1,2)(3,4)(7,8);/CRV:5.3;1.3,3.3,4.3,5.1/rA:32nCCC3HHHHNNCHHHCHHHBHHC3HC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-2.6479,1.5285,.7721;-3.3684,.1985,.9456;-1.7793,-.0062,-.739;-3.2794,2.2565,.2234;-2.3446,1.987,1.7247;-4.462,.3009,1.0136;-3.016,-.3338,1.8534;-1.499,1.1346,-.02;-2.9705,-.5042,-.2575;-.5591,2.136,-.4611;.4111,1.6755,-.6815;-.9206,2.6795,-1.3539;-.4034,2.8566,.3538;-3.416,-1.8538,-.4707;-4.497,-1.9156,-.2766;-3.2321,-2.1499,-1.5101;-2.9,-2.5766,.191;-.9254,-.6084,-1.8385;.0911,-.054,-2.1845;-1.2642,-1.6422,-2.3676;.7534,-1.3687,1.1152;.2569,-.3947,1.1485;2.0238,-1.4726,.7262;2.541,-2.4327,.6659;.1746,-2.2526,1.3921;2.7971,-.2697,.3259;4.0451,-.5999,-.0435;2.3783,.8863,.3214;4.8762,.4646,-.47;4.4389,.9788,-1.3382;5.0159,1.2008,.3353;5.8376,.0149,-.7418; 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3.038465 4.284600 2.079126 5.653000 6.094998 5.921672 6.318936 1.100012 0.000000 4.368071 3.400626 2.701960 4.735402 5.325977 3.726665 3.828577 4.001485 2.084717 5.158880 5.347205 5.356342 6.044893 1.096368 1.782245 0.000000 4.153634 2.913783 2.954258 4.848109 4.846394 3.375833 2.794108 3.972439 2.121569 5.302191 5.459344 5.825047 5.981556 1.107474 1.790498 1.784962 0.000000 3.787921 3.790892 1.516850 4.242708 4.631081 4.633451 4.251649 2.583365 2.587124 3.092405 2.888018 3.323394 4.133389 3.102466 4.111563 2.793760 3.448481 0.000000 4.329857 4.672203 2.364381 4.743081 5.037893 5.575324 5.102661 2.937000 3.645481 2.861664 2.313543 3.030780 3.893517 4.298375 5.306236 3.986354 4.577443 1.208389 0.000000 4.671786 4.335137 2.365250 5.096542 5.575480 5.043200 4.753701 3.643762 2.942684 4.290352 4.081272 4.452327 5.327941 2.876337 3.859761 2.205779 3.177292 1.209822 2.095924 0.000000 4.481050 4.412949 3.421817 5.495525 4.607581 5.477031 3.977998 3.553602 4.061887 4.060749 3.551322 5.028553 4.446429 4.487083 5.459190 4.835953 3.957336 3.481471 3.613132 4.034272 0.000000 3.504022 3.679135 2.803566 4.515583 3.573854 4.771790 3.348528 2.605273 3.522084 3.108234 2.767396 4.135177 3.411542 4.270931 5.190747 4.724647 3.955204 3.219648 3.354527 4.029100 1.093715 0.000000 5.552752 5.649463 4.331359 6.502543 5.661169 6.729994 5.288381 4.445684 5.181532 4.593794 3.806953 5.498779 4.977169 5.582889 6.612267 5.751842 5.074310 4.002780 3.770926 4.517887 1.332640 2.112367 0.000000 6.528920 6.474779 5.150419 7.487452 6.672654 7.525633 6.057730 5.432998 5.911733 5.635042 4.819662 6.495941 6.061678 6.092013 7.119613 6.176031 5.463577 4.649313 4.448027 4.930176 2.128281 3.098958 1.092214 0.000000 4.758927 4.331334 3.661388 5.799003 4.942821 5.306753 3.751630 4.033366 3.958536 4.819971 4.448072 5.750283 5.245564 4.064672 4.972147 4.476517 3.316787 3.788217 4.199154 4.071657 1.092238 1.875579 2.114485 2.481843 0.000000 5.751556 6.214237 4.706061 6.581502 5.786752 7.313873 6.010813 4.532974 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2.614639 3.096918 2.770038 5.069798 5.108203 4.052190 4.419333 6.072617 2.681674 2.079200 2.705454 1.100527 0.000000 5.707928 5.352577 4.458398 6.728786 5.877181 6.335891 4.789280 4.840238 4.878665 5.367674 4.779713 6.308813 5.753555 4.922608 5.896365 5.126182 4.188269 4.345289 4.604461 4.525344 4.970226 4.983233 3.990576 4.389647 5.974737 2.620936 2.080171 2.600304 1.099302 1.791243 0.000000 5.275679 4.470255 4.006557 6.251983 5.616508 5.278915 3.882456 4.690554 3.932479 5.639978 5.331538 6.501024 6.135934 3.571818 4.420871 3.881690 2.638134 4.126035 4.828153 4.027409 5.583171 5.882683 4.349139 4.349549 6.467181 3.230354 2.021891 3.713759 1.095938 1.801349 1.801573 0.000000 C9H18BN2O2(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 0 178.91950000000003 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;21,29,23,26,28,27/E:(1,2)(3,4)(7,8);/CRV:5.3;1.3,3.3,4.3,5.1/rA:32nCCC3HHHHNNCHHHCHHHBHHC3HC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:.648,1.9569,-.6978;1.4299,.919,-1.4912;1.4061,.3111,.7532;1.2502,2.8734,-.5326;-.3008,2.2463,-1.1722;2.1522,1.3614,-2.1936;.7518,.2502,-2.0581;.4213,1.2494,.5464;2.0959,.1888,-.4307;-.3348,1.8606,1.6062;-.721,1.0858,2.2802;.2653,2.5805,2.1932;-1.1925,2.3892,1.1658;2.9484,-.9198,-.7587;3.6685,-.6138,-1.5323;3.5068,-1.2368,.1298;2.3763,-1.7866,-1.141;1.6806,-.4291,2.0478;1.0336,-.1764,3.0355;2.5446,-1.276,2.0882;-3.1652,1.0735,-.6678;-3.5575,1.0424,.3527;-2.2372,.1961,-1.0487;-1.8262,.1841,-2.0613;-3.5549,1.8297,-1.3526;-1.7339,-.8368,-.1019;-.8505,-1.6458,-.6972;-2.0905,-.9593,1.0417;-.3408,-2.709,.0954;.2492,-2.3136,.9361;-1.161,-3.3246,.4912;.297,-3.3054,-.5669; 0.8566431 0.5915021 0.5044930 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= 299 299 299 299 299 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 1 0.7527 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 H H H H N N C H H H C H H H B H H C H C H H C O O C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 -0.00540 -0.00628 0.00508 0.00341 0.00135 0.00149 0.00363 0.04692 0.05269 -0.00161 0.00131 0.00179 -0.00004 -0.00274 0.00005 0.00109 0.00195 0.04426 -0.00617 -0.00608 -0.00006 0.00082 0.00529 -0.00041 0.00052 -0.00128 0.00042 0.00144 -0.00009 0.00005 0.00005 0.00000 -6.07606 -7.05974 5.71635 15.25710 6.04416 6.68073 16.23428 15.15999 17.02539 -1.80571 5.86295 7.97965 -0.18917 -3.08504 0.22629 4.85297 8.70503 63.47981 -27.58421 -27.19187 -0.06560 3.66854 5.94288 -1.84134 2.31698 -1.43523 -0.25244 -0.87390 -0.09844 0.21055 0.22058 0.00022 -2.16809 -2.51909 2.03974 5.44411 2.15671 2.38385 5.79279 5.40946 6.07508 -0.64432 2.09205 2.84734 -0.06750 -1.10082 0.08075 1.73166 3.10617 22.65117 -9.84273 -9.70274 -0.02341 1.30903 2.12057 -0.65704 0.82676 -0.51212 -0.09008 -0.31183 -0.03512 0.07513 0.07871 0.00008 -2.02676 -2.35488 1.90677 5.08922 2.01611 2.22845 5.41517 5.05683 5.67906 -0.60232 1.95567 2.66172 -0.06310 -1.02906 0.07548 1.61878 2.90369 21.17458 -9.20110 -9.07023 -0.02188 1.22369 1.98233 -0.61421 0.77286 -0.47874 -0.08420 -0.29150 -0.03283 0.07023 0.07358 0.00007 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 0.003566 -0.001402 -0.012792 0.000099 -0.002339 0.002053 -0.002170 -0.020812 0.033437 -0.000383 0.002257 -0.003730 -0.001494 0.001532 0.002531 0.000800 -0.001339 -0.028963 0.018737 -0.016658 0.008321 0.000580 -0.010178 -0.000001 -0.000630 0.001758 -0.000901 -0.001798 0.001057 0.001148 0.000794 0.000796 -0.002091 -0.003493 -0.049978 0.001901 -0.000414 -0.002359 -0.002635 -0.076944 -0.064137 0.004244 0.001666 0.006655 0.004121 0.003891 0.000629 0.003285 0.004001 -0.024104 -0.012390 0.016108 0.005373 -0.004845 -0.016437 0.000883 -0.000946 -0.001477 -0.004104 -0.005743 -0.000523 -0.000519 -0.000345 -0.000403 -0.001474 0.004895 0.062771 -0.002000 0.002752 0.000305 0.004806 0.097756 0.030701 -0.003862 -0.003923 -0.002925 -0.002627 -0.005423 -0.003160 -0.004085 -0.002661 0.053067 -0.006347 0.000550 -0.013693 0.004266 0.026615 -0.000882 0.001576 -0.000281 0.005004 0.007541 -0.000535 -0.000629 -0.000449 -0.000393 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 0.002097 -0.000281 0.119635 0.003868 0.001545 0.001810 -0.000018 0.098398 0.139877 -0.006999 -0.006176 -0.002878 -0.003586 -0.006727 -0.004908 -0.006160 -0.003492 0.104038 -0.008481 -0.000526 0.002664 0.000454 -0.000184 0.002726 0.002503 -0.000778 -0.000753 -0.001671 -0.000294 -0.000463 -0.000369 -0.000104 -0.006352 -0.005637 0.164062 -0.002147 -0.002484 -0.004522 -0.003274 0.180209 0.187967 -0.000739 0.000472 -0.000866 0.001147 -0.001600 -0.000867 0.000900 -0.002446 0.124577 -0.007999 0.012493 -0.004220 0.006092 0.016078 0.001757 0.002270 0.002363 0.003435 0.004915 0.000135 -0.000109 0.000261 0.000011 -0.005694 -0.005953 0.142158 -0.002008 -0.003781 -0.001334 0.000218 0.127664 0.140742 -0.002489 -0.001255 0.000768 -0.002107 -0.001400 0.000774 -0.001960 0.002993 0.131138 0.014446 -0.013917 0.004731 -0.000222 -0.003853 0.000369 0.002877 -0.000981 -0.001615 -0.003213 0.000004 0.000079 -0.000073 0.000012 0.2989 0.5834 0.7552 -0.6425 0.7082 -0.2928 0.7056 0.3977 -0.5865 -0.0084 -0.0016 0.01 -1.126 -0.22 1.346 -0.402 -0.079 0.48 -0.375 -0.073 0.449 1 C 13 0.4718 0.7066 0.5274 0.7844 -0.6095 0.1149 -0.4026 -0.3595 0.8418 -0.0081 -0.002 0.0101 -1.09 -0.27 1.36 -0.389 -0.096 0.485 -0.364 -0.09 0.454 2 C 13 -0.6082 0.7916 -0.0592 -0.5703 -0.3838 0.7262 0.5522 0.4755 0.6849 -0.1525 -0.1412 0.2937 -20.468 -18.947 39.415 -7.304 -6.761 14.064 -6.827 -6.32 13.148 3 C 13 0.677 -0.228 0.6998 -0.4301 0.649 0.6276 0.5972 0.7259 -0.3413 -0.0034 -0.0026 0.006 -1.826 -1.39 3.216 -0.652 -0.496 1.147 -0.609 -0.464 1.073 4 H 1 0.9281 -0.0091 0.3721 -0.187 0.853 0.4873 -0.3218 -0.5219 0.79 -0.0033 -0.0029 0.0063 -1.787 -1.554 3.341 -0.638 -0.555 1.192 -0.596 -0.518 1.115 5 H 1 0.6611 -0.2184 0.7178 -0.0449 0.9435 0.3284 0.7489 0.2493 -0.614 -0.0035 -0.0029 0.0064 -1.843 -1.552 3.395 -0.658 -0.554 1.211 -0.615 -0.518 1.132 6 H 1 0.9265 -0.0764 0.3685 0.0799 0.9968 0.0059 -0.3678 0.024 0.9296 -0.0035 -0.0026 0.0061 -1.852 -1.406 3.258 -0.661 -0.502 1.163 -0.618 -0.469 1.087 7 H 1 0.8139 -0.4666 -0.3462 0.2092 0.7912 -0.5746 0.542 0.3953 0.7416 -0.1539 -0.1436 0.2975 -5.934 -5.54 11.474 -2.118 -1.977 4.094 -1.979 -1.848 3.827 8 N 14 -0.2418 0.8837 -0.4008 0.7377 -0.1009 -0.6675 0.6303 0.4571 0.6275 -0.1662 -0.1558 0.322 -6.411 -6.008 12.419 -2.288 -2.144 4.431 -2.139 -2.004 4.143 9 N 14 0.626 0.5223 0.5791 -0.5343 -0.2536 0.8064 -0.568 0.8142 -0.1203 -0.0069 -0.0026 0.0095 -0.927 -0.347 1.274 -0.331 -0.124 0.455 -0.309 -0.116 0.425 10 C 13 0.4796 0.5913 0.6483 -0.5058 -0.4174 0.7549 0.7171 -0.69 0.0989 -0.0047 -0.0035 0.0083 -2.518 -1.892 4.41 -0.898 -0.675 1.573 -0.84 -0.631 1.471 11 H 1 0.9127 0.2072 0.3521 -0.3199 -0.1736 0.9314 -0.2541 0.9628 0.0921 -0.0047 -0.0028 0.0075 -2.517 -1.478 3.995 -0.898 -0.528 1.426 -0.84 -0.493 1.333 12 H 1 -0.6911 -0.1311 0.7108 0.5839 0.4784 0.6559 -0.4261 0.8683 -0.2541 -0.0034 -0.0031 0.0065 -1.789 -1.677 3.467 -0.638 -0.599 1.237 -0.597 -0.559 1.156 13 H 1 0.4537 0.3838 0.8043 0.6172 0.5157 -0.5942 -0.6428 0.766 -0.0029 -0.007 -0.0025 0.0095 -0.939 -0.342 1.28 -0.335 -0.122 0.457 -0.313 -0.114 0.427 14 C 13 0.5766 0.7557 -0.3106 0.2846 0.1705 0.9434 0.7658 -0.6324 -0.1168 -0.0034 -0.0033 0.0067 -1.832 -1.751 3.583 -0.654 -0.625 1.279 -0.611 -0.584 1.195 15 H 1 0.4231 0.5005 0.7553 0.661 0.3996 -0.6351 -0.6197 0.768 -0.1618 -0.0049 -0.0038 0.0087 -2.604 -2.022 4.625 -0.929 -0.721 1.65 -0.868 -0.674 1.543 16 H 1 0.5648 -0.0575 0.8232 0.6978 0.5657 -0.4393 -0.4405 0.8226 0.3596 -0.0045 -0.0026 0.0072 -2.427 -1.404 3.83 -0.866 -0.501 1.367 -0.809 -0.468 1.278 17 H 1 -0.6533 0.7513 -0.0932 -0.562 -0.3988 0.7246 0.5072 0.5258 0.6828 -0.1308 -0.1157 0.2466 -22.401 -19.817 42.218 -7.993 -7.071 15.065 -7.472 -6.61 14.083 18 B 11 0.04 0.7853 -0.6179 0.4982 0.5203 0.6936 0.8661 -0.3356 -0.3704 -0.0242 -0.0013 0.0254 -12.906 -0.67 13.576 -4.605 -0.239 4.844 -4.305 -0.223 4.528 19 H 1 0.8395 -0.1673 -0.5169 0.5154 0.5462 0.6603 -0.1719 0.8208 -0.5448 -0.0242 -0.0012 0.0255 -12.936 -0.646 13.582 -4.616 -0.23 4.847 -4.315 -0.215 4.531 20 H 1 0.1934 -0.2378 0.9519 -0.4061 0.8638 0.2983 0.8931 0.4442 -0.0705 -0.0157 0.0058 0.01 -2.111 0.772 1.339 -0.753 0.276 0.478 -0.704 0.258 0.447 21 C 13 -0.3284 0.9146 0.2361 0.7326 0.4044 -0.5475 0.5962 0.0068 0.8028 -0.0051 -0.0037 0.0088 -2.703 -1.986 4.689 -0.964 -0.709 1.673 -0.902 -0.663 1.564 22 H 1 -0.57 0.7745 0.2743 0.744 0.6282 -0.2279 0.3488 -0.0742 0.9342 -0.0177 -0.0153 0.0329 -2.371 -2.047 4.418 -0.846 -0.731 1.576 -0.791 -0.683 1.474 23 C 13 0.7215 -0.4576 -0.5197 0.2146 -0.5658 0.7961 0.6583 0.6859 0.31 -0.003 -7.0E-4 0.0037 -1.598 -0.358 1.956 -0.57 -0.128 0.698 -0.533 -0.119 0.653 24 H 1 -0.5496 0.8072 -0.2152 -0.6777 -0.2801 0.6799 0.4885 0.5195 0.701 -0.0034 -0.0019 0.0053 -1.823 -0.999 2.822 -0.65 -0.356 1.007 -0.608 -0.333 0.941 25 H 1 -0.2902 0.6538 0.6988 0.5191 0.721 -0.4589 0.8039 -0.2296 0.5486 -0.0022 -0.0014 0.0036 -0.293 -0.19 0.482 -0.104 -0.068 0.172 -0.098 -0.063 0.161 26 C 13 0.0715 0.9871 0.1435 0.9084 -0.005 -0.4182 0.412 -0.1603 0.897 -0.0044 -0.0025 0.0069 0.318 0.179 -0.497 0.113 0.064 -0.177 0.106 0.06 -0.166 27 O 17 0.1749 0.9715 0.1603 0.9046 -0.0943 -0.4157 0.3887 -0.2177 0.8953 -0.0066 -0.0039 0.0105 0.476 0.281 -0.757 0.17 0.1 -0.27 0.159 0.094 -0.252 28 O 17 0.1912 0.8386 -0.5101 0.0227 0.5158 0.8564 0.9813 -0.1753 0.0796 -6.0E-4 -5.0E-4 0.0011 -0.079 -0.071 0.15 -0.028 -0.025 0.054 -0.027 -0.024 0.05 29 C 13 0.1363 0.7041 -0.6969 0.222 0.6639 0.7142 0.9655 -0.252 -0.0658 -7.0E-4 -6.0E-4 0.0013 -0.366 -0.315 0.681 -0.131 -0.112 0.243 -0.122 -0.105 0.227 30 H 1 -0.206 -0.0322 0.978 0.2659 0.96 0.0877 0.9417 -0.2781 0.1892 -5.0E-4 -5.0E-4 0.001 -0.268 -0.242 0.51 -0.095 -0.086 0.182 -0.089 -0.081 0.17 31 H 1 5.91787616e-01 1.38635800e-01 -1.09353309e+00 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 6 6 6 1 1 1 1 7 7 6 1 1 1 6 1 1 1 5 1 1 6 1 6 1 1 6 8 8 6 1 1 1 0.000006361 -0.000043556 -0.000004722 -0.000024886 0.000021362 -0.000012878 0.000053290 0.000019056 0.000252436 -0.000001723 -0.000015453 -0.000007358 0.000002756 0.000013965 -0.000015626 -0.000001916 -0.000004957 0.000005350 -0.000000584 -0.000007219 0.000010035 -0.000238694 -0.000045373 -0.000210899 -0.000012201 -0.000064971 0.000029417 0.000134270 0.000045147 -0.000053274 -0.000058293 0.000051557 0.000038596 -0.000090905 0.000028768 0.000019358 0.000048292 -0.000047853 -0.000006245 0.000005505 0.000035953 0.000011085 0.000004370 -0.000008275 0.000019094 -0.000015992 0.000004762 -0.000009881 0.000016308 -0.000016699 -0.000004023 0.000344237 -0.000124694 0.000307962 -0.000118776 0.000179901 0.000036519 0.000142836 -0.000046107 -0.000058568 -0.001843140 0.000264200 -0.000102847 0.000137683 0.000038700 -0.000007731 0.001915740 0.002631971 -0.001060695 0.000277031 0.000296745 -0.000022334 -0.000067638 0.000090956 0.000214591 -0.007411016 0.026284524 -0.000876675 -0.006897194 0.003347271 0.001732059 0.013600791 -0.033390776 -0.000136158 0.000215426 0.000650722 -0.000148256 -0.000041350 -0.000064067 0.000064256 -0.000096619 -0.000061654 -0.000020833 0.000016031 -0.000063904 0.000018245 0.033390776 0.004704588 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7556 0.7524 0.7524 0.7526 0.7527 0.7528 0.7529 0.7529 0.7528 0.7527 0.7526 0.7525 0.7525 0.7524 0.7524 0.7524 0.7524 0.7524 0.7527 0.7527 0.7526 0.7524 0.7525 0.7527 0.7526 0.7525 0.7525 0.7525 0.7526 0.7525 0.7525 0.7525 0.7525 0.7525 0.7526 0.7526 0.7526 0.7526 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 open 1 1 1 -637.889088818519 -637.889089352923 -0.000000534404 -637.889089386669 -0.000000033746 -637.889089387614 -0.000000000945 -637.889089388565 -0.000000000950 -637.889089388616 -0.000000000052 -637.889089388624 -0.000000000008 -637.889089388638 -0.000000000014 -637.889089389 8 0.7525 6.311618237915e+02 -3.431739855612e+03 1.187888212308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676282 LenY= 1572585841 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. 0.7525 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 H H H H N N C H H H C H H H B H H C H C H H C O O C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 -0.00532 -0.00670 0.00239 0.00335 0.00108 0.00160 0.00374 0.04454 0.05586 -0.00391 0.00107 0.00177 0.00006 -0.00371 0.00017 0.00094 0.00213 0.04552 -0.00637 -0.00635 0.00021 -0.00001 -0.00030 0.00000 -0.00002 0.00058 0.00068 0.00145 0.01886 -0.00040 0.00026 -0.00016 -5.98513 -7.52740 2.68860 14.97325 4.81395 7.14954 16.69940 14.39108 18.05022 -4.39061 4.77040 7.91000 0.27356 -4.16727 0.76256 4.20030 9.54239 65.29526 -28.46693 -28.40592 0.23881 -0.06529 -0.33974 0.02038 -0.07478 0.65550 -0.41298 -0.88010 21.20110 -1.79781 1.17090 -0.71191 -2.13564 -2.68596 0.95936 5.34283 1.71774 2.55113 5.95876 5.13510 6.44077 -1.56668 1.70220 2.82248 0.09761 -1.48699 0.27210 1.49877 3.40496 23.29897 -10.15771 -10.13594 0.08521 -0.02330 -0.12123 0.00727 -0.02668 0.23390 -0.14736 -0.31404 7.56508 -0.64150 0.41781 -0.25403 -1.99642 -2.51087 0.89682 4.99454 1.60576 2.38483 5.57032 4.80035 6.02091 -1.46455 1.59124 2.63849 0.09125 -1.39005 0.25436 1.40107 3.18300 21.78015 -9.49554 -9.47519 0.07966 -0.02178 -0.11333 0.00680 -0.02494 0.21865 -0.13775 -0.29357 7.07193 -0.59969 0.39057 -0.23747 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 -0.003963 -0.001542 0.059794 -0.003424 -0.001672 -0.003410 -0.002499 0.081436 0.084307 0.001987 0.003708 -0.001921 0.002363 0.000045 0.001294 0.002736 -0.003055 0.034948 -0.003397 0.009732 0.002317 0.001821 0.001843 0.000843 0.000894 0.003713 0.000550 0.003334 0.000529 -0.003496 0.000748 -0.001789 -0.001035 -0.004387 0.050070 0.003720 -0.000117 -0.001070 -0.002551 0.017401 0.055578 -0.000929 -0.002281 0.003306 0.000600 0.000025 -0.002239 -0.000644 0.001406 0.064981 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7.30949478e-01 -1.85283355e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2422 1.8579 -4.7094 5.0684 -86.3553 -77.5637 -92.2333 -4.5811 -4.1473 1.4666 -0.9712 7.8204 -6.8492 -4.5811 -4.1473 1.4666 -17.8704 -15.9755 -38.0187 -8.6807 10.1509 -30.0009 -12.9167 12.3904 -6.0850 1.7786 -1769.4352 -1033.5102 -820.8617 -43.1148 -61.8225 22.1320 6.4029 -70.0321 19.4543 -467.0146 -451.7196 -313.1886 5.6239 -15.2138 3.3554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -637.8890894 0.752541 0. 0.750005 6.972E-9 7.664E-6 -0.1317553,2.7178835,-2.5861282,-2.0255348,-1.5268728,6.2406252 C01 [X(C9H18B1N2O2)] -1.1106905 -0.905521 1.3866354 0.000006045 -0.000010233 0.000001320 -0.000010852 -0.000004240 0.000014858 -0.000007640 0.000004359 0.000012504 -0.000001821 -0.000002326 0.000000164 -0.000003245 0.000004666 -0.000001234 0.000000328 0.000001648 -0.000002725 -0.000000478 0.000003987 -0.000005906 -0.000008636 -0.000003628 -0.000004365 0.000016462 -0.000002404 -0.000007064 0.000000860 0.000014041 -0.000008377 0.000002400 0.000000573 0.000001888 0.000000423 -0.000003131 0.000001572 0.000001867 -0.000002657 0.000001060 -0.000005126 0.000002947 -0.000002759 0.000001214 -0.000000112 0.000001192 -0.000000480 0.000000839 -0.000001520 0.000001088 -0.000000070 -0.000000972 0.000004656 0.000000181 -0.000003722 -0.000003086 -0.000000930 0.000000415 0.000000026 0.000000951 -0.000000508 -0.000001302 0.000001798 -0.000000091 0.000000786 -0.000004456 0.000000645 -0.000006382 0.000001015 -0.000007338 -0.000002664 0.000002769 0.000006918 0.000002725 -0.000003819 -0.000000066 0.000003074 -0.000041463 0.000012294 -0.000005692 0.000012962 0.000008880 0.000010257 0.000032733 -0.000009386 0.000009973 -0.000003947 -0.000013906 -0.000002310 -0.000000516 0.000003067 -0.000002468 0.000000320 0.000000968 -0.000000002 -0.000001859 0.000002194 178.91950000000003 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;21,29,23,26,28,27/E:(1,2)(3,4)(7,8);/CRV:5.3;1.3,3.3,4.3,5.1/rA:32nCCC3HHHHNNCHHHCHHHBHHC3HC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-2.1254,.4879,.6723;-2.1417,-.9521,.1781;-.9088,.3526,-1.3002;-3.0863,.9975,.4563;-1.919,.5786,1.7484;-3.1426,-1.4087,.2003;-1.4513,-1.5883,.7673;-1.0482,1.0463,-.1202;-1.657,-.7955,-1.1791;-.6509,2.4178,.0518;.3716,2.5567,-.321;-1.3231,3.1219,-.473;-.6582,2.6534,1.1257;-1.503,-1.9526,-2.0161;-2.4305,-2.5444,-2;-1.3068,-1.6425,-3.0491;-.6717,-2.6018,-1.681;-.0963,.7873,-2.5044;.4643,1.8568,-2.499;-.0065,.0595,-3.4675;.8377,1.0482,3.1678;1.4564,1.8979,2.8652;.7627,-.0291,2.3869;.166,-.9043,2.6559;.2976,1.1086,4.1151;1.522,-.0949,1.108;1.3504,-1.2775,.5066;2.2271,.7806,.6763;2.0734,-1.478,-.6998;1.7271,-.7797,-1.4766;3.1499,-1.3267,-.5358;1.8769,-2.5119,-1.0057; Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C9H18BN2O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.91950000000003 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;21,29,23,26,28,27/E:(1,2)(3,4)(7,8);/CRV:5.3;1.3,3.3,4.3,5.1/rA:32nCCC3HHHHNNCHHHCHHHBHHC3HC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-2.1254,.4879,.6723;-2.1417,-.9521,.1781;-.9088,.3526,-1.3002;-3.0863,.9975,.4563;-1.919,.5786,1.7484;-3.1426,-1.4087,.2003;-1.4513,-1.5883,.7673;-1.0482,1.0463,-.1202;-1.657,-.7955,-1.1791;-.6509,2.4178,.0517;.3716,2.5567,-.321;-1.3231,3.1219,-.473;-.6582,2.6534,1.1257;-1.503,-1.9526,-2.0161;-2.4305,-2.5444,-2;-1.3068,-1.6425,-3.0491;-.6717,-2.6018,-1.681;-.0963,.7873,-2.5044;.4643,1.8568,-2.499;-.0065,.0595,-3.4675;.8377,1.0482,3.1678;1.4564,1.8979,2.8652;.7627,-.0291,2.3869;.166,-.9043,2.6559;.2976,1.1086,4.1151;1.522,-.0949,1.108;1.3504,-1.2775,.5066;2.2271,.7806,.6763;2.0734,-1.478,-.6998;1.7271,-.7797,-1.4766;3.1499,-1.3267,-.5358;1.8769,-2.5119,-1.0057; 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 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "imidazolidine_a_COOMe.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 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 11 14 14 14 18 18 21 21 21 23 23 26 26 27 29 29 29 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 28 15 16 17 19 20 22 23 25 24 26 27 28 29 30 31 32 1.5226 1.109 1.0995 1.4491 1.1004 1.1084 1.4496 1.3759 1.3757 1.5163 1.4382 1.4364 1.0971 1.1059 1.0995 2.7553 1.1003 1.0962 1.1067 1.2076 1.2105 1.0937 1.3327 1.0921 1.0929 1.4888 1.3377 1.2042 1.4207 1.1005 1.0993 1.0959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 10 9 9 9 15 15 16 3 3 19 22 22 23 21 21 24 23 23 27 26 11 27 27 27 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 14 14 14 14 14 14 18 18 18 21 21 21 23 23 23 26 26 26 27 28 29 29 29 29 29 29 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 28 15 16 17 16 17 17 19 20 20 23 25 25 24 26 26 27 28 28 29 26 30 31 32 31 32 32 111.229 113.4349 101.2368 108.3857 111.1324 111.3432 113.3058 111.325 101.4286 108.5215 111.5838 110.5752 106.8669 126.2165 126.9131 110.4903 120.4914 123.7347 110.7596 119.6317 124.2406 109.7329 112.4897 108.6186 108.9433 108.1152 108.842 115.0241 109.5308 109.9058 112.1223 108.4722 108.2543 108.4704 119.9454 119.9517 120.1023 119.8476 118.4739 121.6779 122.2666 120.6889 117.0343 111.0894 125.0622 123.8257 116.184 101.7819 110.4707 110.6265 106.1977 109.0295 110.192 110.3043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 9 9 1 1 1 3 3 3 2 2 2 3 3 3 8 12 13 10 22 22 25 25 21 21 24 24 23 28 23 27 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 21 21 21 21 23 23 23 23 26 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 28 23 23 23 23 26 26 26 26 27 27 28 28 29 29 29 6 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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|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00098 0.00128 0.00238 0.00299 0.00394 0.00475 0.00536 0.00661 0.00982 0.01048 0.01232 0.01893 0.02306 0.02539 0.02738 0.03192 0.03374 0.04220 0.04388 0.04516 0.04704 0.04819 0.05127 0.05512 0.05716 0.05876 0.06046 0.06068 0.07022 0.07273 0.08177 0.08365 0.08448 0.08542 0.09466 0.10008 0.10043 0.10326 0.10574 0.12289 0.12615 0.13140 0.13301 0.14421 0.17122 0.17268 0.17688 0.17930 0.19006 0.19078 0.19397 0.22007 0.23059 0.23523 0.23988 0.24614 0.25393 0.25926 0.26867 0.27787 0.28910 0.29959 0.31549 0.32330 0.32444 0.32818 0.33224 0.33935 0.34254 0.34266 0.34523 0.34586 0.34633 0.35023 0.35465 0.35715 0.36447 0.36487 0.36811 0.37010 0.38633 0.40036 0.40511 0.40552 0.44858 0.47759 0.49807 0.65905 0.75815 0.94192 Angle between quadratic step and forces= 78.37 degrees. 1 2 0.00060206 0.00000025 0.00000023 0.00000001 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 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 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 2.87726 2.09566 2.07778 2.73848 2.07943 2.09454 2.73927 2.60006 2.59968 2.86538 2.71778 2.71435 2.07331 2.08983 2.07785 5.20678 2.07934 2.07161 2.09145 2.28197 2.28749 2.06687 2.51840 2.06384 2.06522 2.81338 2.52790 2.27557 2.68469 2.07969 2.07738 2.07102 1.94131 1.97981 1.76692 1.89169 1.93963 1.94331 1.97756 1.94299 1.77026 1.89406 1.94751 1.92990 1.86518 2.20289 2.21505 1.92842 2.10297 2.15958 1.93312 2.08797 2.16841 1.91520 1.96332 1.89575 1.90142 1.88697 1.89965 2.00755 1.91167 1.91822 1.95690 1.89320 1.88939 1.89317 2.09344 2.09355 2.09618 2.09174 2.06776 2.12368 2.13395 2.10642 2.04263 1.93888 2.18275 2.16117 2.02779 1.77643 1.92808 1.93080 1.85350 1.90292 1.92321 1.92517 -0.53400 -2.67462 1.55547 1.60388 -0.53673 -2.58983 -2.59579 1.54678 -0.50632 0.46221 -3.11157 -1.60080 1.10860 2.57165 -1.00214 0.42022 3.12922 2.53092 -1.04327 -1.64234 1.06666 -0.21650 -2.90915 2.91384 0.22119 -0.14704 -2.83214 3.00591 0.32081 -0.04929 3.08749 3.07884 -0.06756 2.77077 -1.39269 0.71135 -0.86215 1.25757 -2.92158 0.88471 2.96301 -1.21312 -2.75094 -0.67263 1.43442 -0.90298 -3.05946 1.16189 0.30576 3.12922 0.00857 -0.00727 -3.12792 3.09832 -0.01395 -0.02339 -3.13566 -3.09793 0.01477 -1.34630 1.82823 -1.13154 0.97722 3.06635 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00003 -0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00028 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00004 0.00000 -0.00002 0.00000 -0.00005 0.00006 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00005 -0.00002 -0.00000 0.00001 0.00004 -0.00004 -0.00000 0.00009 -0.00000 0.00002 0.00016 0.00005 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 0.00003 -0.00012 -0.00005 0.00001 0.00007 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00006 -0.00003 0.00009 0.00000 -0.00004 0.00005 0.00007 0.00018 -0.00005 -0.00000 -0.00003 0.00001 0.00004 0.00003 0.00008 0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00009 0.00001 0.00003 -0.00003 0.00016 0.00002 0.00020 0.00005 0.00024 -0.00001 0.00050 -0.00006 0.00045 -0.00001 0.00050 0.00003 -0.00019 0.00012 -0.00010 -0.00002 -0.00059 -0.00010 -0.00068 -0.00027 -0.00021 -0.00016 -0.00011 -0.00003 -0.00000 0.00002 0.00018 0.00021 0.00024 -0.00125 -0.00127 -0.00126 -0.00067 -0.00069 -0.00068 -0.00014 -0.00015 -0.00018 -0.00010 -0.00008 0.00002 0.00001 0.00011 -0.00039 -0.00053 -0.00029 -0.00043 -0.00012 0.00001 0.00015 0.00000 -0.00073 -0.00075 -0.00074 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00003 -0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00028 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00004 0.00000 -0.00002 0.00000 -0.00005 0.00006 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00005 -0.00002 -0.00000 0.00001 0.00004 -0.00004 -0.00000 0.00009 -0.00000 0.00002 0.00016 0.00005 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 0.00003 -0.00012 -0.00005 0.00001 0.00007 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00006 -0.00003 0.00009 0.00000 -0.00004 0.00005 0.00007 0.00018 -0.00005 -0.00000 -0.00003 0.00001 0.00004 0.00003 0.00008 0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00009 0.00001 0.00003 -0.00003 0.00016 0.00002 0.00020 0.00005 0.00024 -0.00001 0.00050 -0.00006 0.00045 -0.00001 0.00050 0.00003 -0.00019 0.00012 -0.00010 -0.00002 -0.00059 -0.00010 -0.00068 -0.00027 -0.00021 -0.00016 -0.00011 -0.00003 -0.00000 0.00002 0.00018 0.00021 0.00024 -0.00125 -0.00127 -0.00126 -0.00067 -0.00069 -0.00068 -0.00014 -0.00015 -0.00018 -0.00010 -0.00008 0.00002 0.00001 0.00011 -0.00039 -0.00053 -0.00029 -0.00043 -0.00012 0.00001 0.00015 0.00000 -0.00073 -0.00075 -0.00074 2.87727 2.09567 2.07777 2.73848 2.07943 2.09451 2.73930 2.60004 2.59964 2.86541 2.71781 2.71434 2.07331 2.08982 2.07785 5.20706 2.07933 2.07162 2.09145 2.28196 2.28749 2.06686 2.51840 2.06384 2.06522 2.81339 2.52786 2.27561 2.68473 2.07970 2.07736 2.07103 1.94126 1.97987 1.76694 1.89165 1.93963 1.94331 1.97755 1.94300 1.77023 1.89411 1.94748 1.92990 1.86519 2.20293 2.21501 1.92842 2.10306 2.15958 1.93314 2.08813 2.16845 1.91519 1.96331 1.89573 1.90145 1.88694 1.89968 2.00743 1.91163 1.91822 1.95698 1.89320 1.88939 1.89313 2.09344 2.09353 2.09620 2.09173 2.06778 2.12366 2.13389 2.10639 2.04272 1.93888 2.18270 2.16121 2.02786 1.77661 1.92802 1.93079 1.85347 1.90294 1.92326 1.92520 -0.53392 -2.67461 1.55550 1.60392 -0.53677 -2.58984 -2.59571 1.54679 -0.50629 0.46218 -3.11141 -1.60079 1.10880 2.57170 -1.00190 0.42021 3.12972 2.53086 -1.04281 -1.64234 1.06717 -0.21647 -2.90934 2.91395 0.22109 -0.14705 -2.83273 3.00581 0.32013 -0.04955 3.08728 3.07867 -0.06767 2.77074 -1.39269 0.71137 -0.86197 1.25778 -2.92134 0.88346 2.96174 -1.21439 -2.75160 -0.67332 1.43374 -0.90312 -3.05960 1.16171 0.30566 3.12914 0.00859 -0.00726 -3.12781 3.09793 -0.01448 -0.02368 -3.13609 -3.09805 0.01478 -1.34614 1.82824 -1.13227 0.97647 3.06561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.003164 0.000602 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.230058e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 300 A 286 A 286 476 300 54 53 974.8285099966 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 -0.0277798734 0.000000 1.522580 0.000000 2.321420 2.325379 0.000000 1.108975 2.184235 2.871011 0.000000 1.099511 2.204262 3.219586 1.791071 0.000000 2.203369 1.100389 3.216096 2.420460 2.800634 0.000000 2.184990 1.108382 2.887192 3.075158 2.424243 1.792830 0.000000 1.449140 2.297426 1.375894 2.118632 2.113939 3.242855 2.809136 0.000000 2.300894 1.449557 1.375693 2.816453 3.244549 2.117926 2.111636 2.209981 0.000000 2.506674 3.687065 2.481797 2.848206 2.805226 4.568660 4.147445 1.438190 3.585015 0.000000 3.391359 4.344813 2.730681 3.872048 3.666356 5.324091 4.657091 2.082701 4.011097 1.097149 0.000000 2.982141 4.206144 2.919770 2.913037 3.429021 4.928545 4.872463 2.123242 3.994542 1.105890 1.792901 0.000000 2.654654 4.012244 3.352855 3.014265 2.506357 4.850675 4.330043 2.070544 4.266659 1.099550 1.778464 1.793719 0.000000 3.683879 2.494647 2.485835 4.162060 4.555422 2.810050 2.807608 3.576954 1.436373 4.909397 5.169278 5.306996 5.639123 0.000000 4.053243 2.713393 3.346255 4.359809 4.905621 2.576375 3.087165 4.282168 2.081030 5.656790 6.057375 5.971990 6.318806 1.100341 0.000000 4.365513 3.404175 2.682796 4.735435 5.322096 3.739440 3.819518 3.984346 2.082585 5.150861 5.281390 5.416311 6.025324 1.096246 1.782384 0.000000 4.146995 2.887620 2.988272 4.832551 4.840636 3.326840 2.762053 3.985798 2.117870 5.310280 5.435859 5.885975 5.957758 1.106748 1.788450 1.787570 0.000000 3.781243 3.795306 1.516294 4.213069 4.631634 4.627875 4.264158 2.580216 2.587922 3.082183 2.849050 3.328973 4.120170 3.118328 4.099103 2.768703 3.534823 0.000000 4.317114 4.674175 2.363337 4.698870 5.035363 5.564129 5.119294 2.933184 3.643757 2.839873 2.289637 2.983306 3.877328 4.314502 5.291426 3.960348 4.673228 1.207565 0.000000 4.670210 4.344235 2.365840 5.075550 5.579690 5.044127 4.768235 3.641879 2.948234 4.285048 4.034782 4.480926 5.315127 2.897341 3.848332 2.182337 3.273663 1.210488 2.095175 0.000000 3.914222 4.670780 4.847398 4.770011 3.135968 5.539432 4.237111 3.790464 5.340189 3.714996 3.829395 4.714263 2.997382 6.430897 7.091785 7.105524 6.253917 5.754457 5.736392 6.761437 0.000000 4.430066 5.318711 5.033141 5.220131 3.792164 6.259847 5.000911 3.988821 5.770867 3.553322 3.429617 4.512952 2.840414 6.885552 7.649239 7.426163 6.741169 5.698787 5.455333 6.754410 1.093741 0.000000 3.398220 3.763760 4.066233 4.426754 2.822794 4.683555 3.155294 3.274344 4.376968 3.665799 3.764544 4.738980 3.287108 5.312194 5.980588 6.036193 5.022324 5.032748 5.245745 5.905341 1.332681 2.103140 0.000000 3.335182 3.386331 4.287878 4.362694 2.714717 4.151074 2.578842 3.603608 4.247574 4.299421 4.569754 5.312025 3.959517 5.070723 5.577536 5.938115 4.732001 5.436780 5.855433 6.201177 2.127315 3.092085 1.092867 0.000000 4.255453 5.069190 5.599340 4.985015 3.285593 5.787720 4.641108 4.444423 5.956005 4.373122 4.667031 5.265953 3.498011 7.085538 7.627635 7.840188 6.949918 6.638956 6.658409 7.660854 1.092138 1.878304 2.120723 2.489662 0.000000 3.719303 3.875860 3.450953 4.780748 3.564332 4.930409 3.344709 3.068765 3.978395 3.485823 3.224392 4.576273 3.508147 4.728853 5.593045 5.261077 4.344602 4.055452 4.235444 4.826551 2.453107 2.657654 1.488776 2.211303 3.462709 0.000000 3.901945 3.522566 3.320546 4.986283 3.959303 4.505371 2.830948 3.397991 3.481119 4.226909 4.042740 5.240379 4.457504 3.868098 4.709970 4.453910 3.260161 3.927114 4.432022 4.407084 3.571174 3.956833 2.332194 2.482226 4.452280 1.337707 0.000000 4.362269 4.726135 3.731446 5.322398 4.287198 5.818341 4.376131 3.381219 4.583907 3.369405 2.755307 4.405211 3.469035 5.350971 6.317516 5.677860 5.039890 3.938865 3.787902 4.762315 2.865236 2.575549 2.392959 3.317506 3.956762 1.204179 2.243416 0.000000 4.835000 4.337514 3.550422 5.838479 5.114938 5.293552 3.819431 4.056197 3.822469 4.812855 4.395276 5.722474 5.278502 3.840428 4.807632 4.119735 3.124342 3.618807 4.116743 3.788188 4.781905 4.948323 3.653035 3.902282 5.746913 2.341996 1.420676 2.649233 0.000000 4.589803 4.211320 2.874262 5.483061 5.053717 5.188625 3.973846 3.588403 3.397177 4.267829 3.782096 5.053034 4.924220 3.478578 4.546878 3.524432 3.019339 2.614639 3.096918 2.770038 5.069798 5.108203 4.052190 4.419333 6.072617 2.681674 2.079200 2.705454 1.100527 0.000000 5.707928 5.352577 4.458398 6.728786 5.877181 6.335891 4.789280 4.840238 4.878665 5.367674 4.779713 6.308813 5.753555 4.922608 5.896365 5.126182 4.188269 4.345289 4.604461 4.525344 4.970226 4.983233 3.990576 4.389647 5.974737 2.620936 2.080171 2.600304 1.099302 1.791243 0.000000 5.275679 4.470255 4.006557 6.251983 5.616508 5.278915 3.882456 4.690554 3.932479 5.639978 5.331538 6.501024 6.135934 3.571818 4.420871 3.881690 2.638134 4.126035 4.828153 4.027409 5.583171 5.882683 4.349139 4.349549 6.467181 3.230354 2.021891 3.713759 1.095938 1.801349 1.801573 0.000000 C9H18BN2O2(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 0 178.91950000000003 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;21,29,23,26,28,27/E:(1,2)(3,4)(7,8);/CRV:5.3;1.3,3.3,4.3,5.1/rA:32nCCC3HHHHNNCHHHCHHHBHHC3HC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:.648,1.9569,-.6978;1.4299,.919,-1.4912;1.4061,.3111,.7532;1.2502,2.8734,-.5326;-.3008,2.2463,-1.1722;2.1522,1.3614,-2.1936;.7518,.2502,-2.0581;.4213,1.2494,.5464;2.0959,.1888,-.4307;-.3348,1.8606,1.6062;-.721,1.0858,2.2802;.2653,2.5805,2.1932;-1.1925,2.3892,1.1658;2.9484,-.9198,-.7587;3.6685,-.6138,-1.5323;3.5068,-1.2368,.1298;2.3763,-1.7866,-1.141;1.6806,-.4291,2.0478;1.0336,-.1764,3.0355;2.5446,-1.276,2.0882;-3.1652,1.0735,-.6678;-3.5575,1.0424,.3527;-2.2372,.1961,-1.0487;-1.8262,.1841,-2.0613;-3.5549,1.8297,-1.3526;-1.7339,-.8368,-.1019;-.8505,-1.6458,-.6972;-2.0905,-.9593,1.0417;-.3408,-2.709,.0954;.2492,-2.3136,.9361;-1.161,-3.3246,.4912;.297,-3.3054,-.5669; 0.8566431 0.5915021 0.5044930 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -637.889089388634 -637.889089389 1 0.7525 6.311618234419e+02 -3.431739854998e+03 1.187888212044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676282 LenY= 1572585841 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. 0.7525 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. 9649 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.51D-14 1.01D-09 XBig12= 1.16D+02 4.17D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.51D-14 1.01D-09 XBig12= 1.43D+01 8.62D-01. 96 vectors produced by pass 2 Test12= 2.51D-14 1.01D-09 XBig12= 3.49D-01 8.99D-02. 96 vectors produced by pass 3 Test12= 2.51D-14 1.01D-09 XBig12= 5.88D-03 1.34D-02. 96 vectors produced by pass 4 Test12= 2.51D-14 1.01D-09 XBig12= 6.28D-05 1.14D-03. 96 vectors produced by pass 5 Test12= 2.51D-14 1.01D-09 XBig12= 5.61D-07 1.02D-04. 96 vectors produced by pass 6 Test12= 2.51D-14 1.01D-09 XBig12= 4.83D-09 6.19D-06. 47 vectors produced by pass 7 Test12= 2.51D-14 1.01D-09 XBig12= 3.85D-11 4.06D-07. 3 vectors produced by pass 8 Test12= 2.51D-14 1.01D-09 XBig12= 3.21D-13 3.68D-08. 3 vectors produced by pass 9 Test12= 2.51D-14 1.01D-09 XBig12= 3.11D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 725 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.746 -25.185 134.230 -3.058 -8.981 136.239 134.395 -22.496 138.380 -8.847 -6.001 149.174 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 H H H H N N C H H H C H H H B H H C H C H H C O O C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 -0.00532 -0.00670 0.00239 0.00335 0.00108 0.00160 0.00374 0.04454 0.05586 -0.00391 0.00107 0.00177 0.00006 -0.00371 0.00017 0.00094 0.00213 0.04552 -0.00637 -0.00635 0.00021 -0.00001 -0.00030 0.00000 -0.00002 0.00058 0.00068 0.00145 0.01886 -0.00040 0.00026 -0.00016 -5.98518 -7.52733 2.68859 14.97330 4.81397 7.14950 16.69935 14.39120 18.05009 -4.39066 4.77043 7.91005 0.27358 -4.16721 0.76254 4.20028 9.54233 65.29528 -28.46694 -28.40593 0.23874 -0.06527 -0.33968 0.02036 -0.07475 0.65547 -0.41297 -0.88011 21.20110 -1.79782 1.17090 -0.71191 -2.13566 -2.68594 0.95935 5.34284 1.71775 2.55112 5.95874 5.13514 6.44072 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-0.0034 -0.0026 0.006 -1.827 -1.368 3.196 -0.652 -0.488 1.14 -0.61 -0.456 1.066 4 H 1 0.9062 0.3192 -0.2773 -0.0758 0.7679 0.6361 0.416 -0.5554 0.7201 -0.0033 -0.0029 0.0062 -1.769 -1.522 3.291 -0.631 -0.543 1.174 -0.59 -0.508 1.098 5 H 1 0.9953 0.009 0.0968 -0.051 0.8961 0.4409 -0.0828 -0.4437 0.8923 -0.0035 -0.0029 0.0064 -1.856 -1.544 3.4 -0.662 -0.551 1.213 -0.619 -0.515 1.134 6 H 1 0.9359 0.1622 -0.3126 -0.1423 0.9861 0.0857 0.3221 -0.0357 0.946 -0.0035 -0.0025 0.006 -1.873 -1.353 3.226 -0.668 -0.483 1.151 -0.625 -0.451 1.076 7 H 1 -0.5242 0.1618 0.8361 -0.4518 0.7794 -0.4341 0.7218 0.6053 0.3355 -0.1504 -0.1401 0.2905 -5.801 -5.403 11.204 -2.07 -1.928 3.998 -1.935 -1.802 3.737 8 N 14 -0.6845 0.729 -0.0075 -0.1472 -0.1282 0.9808 0.714 0.6724 0.1951 -0.1693 -0.1584 0.3277 -6.53 -6.108 12.638 -2.33 -2.18 4.51 -2.178 -2.038 4.216 9 N 14 0.654 0.7332 0.1862 0.1636 -0.3774 0.9115 0.7386 -0.5657 -0.3667 -0.0062 -0.0024 0.0087 -0.837 -0.324 1.161 -0.299 -0.116 0.414 -0.279 -0.108 0.387 10 C 13 0.5744 0.7416 0.3466 0.1842 -0.5297 0.828 0.7976 -0.4118 -0.4408 -0.0049 -0.0036 0.0086 -2.632 -1.947 4.579 -0.939 -0.695 1.634 -0.878 -0.65 1.527 11 H 1 0.8139 0.5444 -0.2031 0.3702 -0.2164 0.9034 -0.4478 0.8104 0.3777 -0.0045 -0.0027 0.0073 -2.42 -1.461 3.882 -0.864 -0.521 1.385 -0.807 -0.488 1.295 12 H 1 0.0104 -0.2771 0.9608 0.653 0.7295 0.2033 0.7573 -0.6253 -0.1885 -0.0033 -0.0031 0.0065 -1.771 -1.673 3.443 -0.632 -0.597 1.229 -0.591 -0.558 1.149 13 H 1 0.7556 0.5116 0.4091 0.0358 -0.6559 0.754 0.6541 -0.555 -0.5139 -0.007 -0.0025 0.0095 -0.944 -0.331 1.274 -0.337 -0.118 0.455 -0.315 -0.11 0.425 14 C 13 0.2402 0.9368 -0.2542 0.697 0.0158 0.7169 0.6756 -0.3494 -0.6492 -0.0035 -0.0032 0.0067 -1.858 -1.715 3.573 -0.663 -0.612 1.275 -0.62 -0.572 1.192 15 H 1 0.6616 0.6573 0.3609 0.061 -0.5269 0.8477 0.7474 -0.5388 -0.3887 -0.0049 -0.0039 0.0088 -2.612 -2.062 4.674 -0.932 -0.736 1.668 -0.871 -0.688 1.559 16 H 1 0.9481 0.1897 0.2554 0.0391 0.7273 -0.6852 -0.3157 0.6596 0.6821 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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) 0 2-A -637.8890894 0.752541 0. 0.750005 2.245E-9 7.663E-6 0.2716645 0.2887765 -637.6003129 -637.5993687 -637.663153 -0.1317525,2.7178834,-2.5861309,-2.0255362,-1.5268731,6.2406229 C01 [X(C9H18B1N2O2)] -1.1106909 -0.9055209 1.3866351 0.5228283 -0.0577313 -0.1100337 0.0562542 0.0574263 -0.2375967 -0.1180501 -0.0288687 0.3809014 0.410971 0.113092 -0.0543997 -0.0570759 0.0538401 -0.1230118 -0.11101 -0.2390227 0.4879012 0.4101399 0.4873964 -0.2720308 0.3863777 0.8229398 0.1615247 -0.271386 0.2538327 0.9825682 -0.1963851 0.0918661 0.0943003 0.0876606 -0.029041 0.0366405 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-0.0239061 -0.0634742 -0.0440547 -0.0422706 0.0276226 0.0044906 0.0787561 0.0859912 0.0341695 0.0365278 0.012226 0.0535743 0.0521214 0.0005126 -0.0356559 -0.0322365 -0.0476683 0.1731509 -0.0322754 0.0351507 -0.1445955 -0.0232618 -0.0928756 0.0123031 0.0020981 -0.093751 0.1278499 -0.0137473 0.113434 0.2334456 0.1560611 0.0104013 0.160077 0.0857109 -0.0959044 -0.0885931 0.0404861 -0.1180023 -0.2497601 0.0519731 0.0003173 -0.0395216 -0.0838302 -0.0625324 -0.0174277 0.0074486 0.0217284 -0.1625899 -0.1612767 0.0436763 -0.0784564 -0.2562711 -0.1218277 0.086074 -0.0887814 0.0610895 0.0055531 0.1117121 -0.08897 0.0173825 0.0034261 0.0954767 -0.0515705 0.0375623 -0.0303814 0.0538368 -0.0095104 0.0500211 0.0394459 0.0984021 -0.1329204 0.1251336 0.0091319 0.1221432 -0.0795034 -0.1656439 0.0396504 -0.1235132 -0.3620013 0.0695228 -0.0656807 0.0746542 -0.0735949 -0.000144 -0.0113267 0.0550026 -0.0162653 0.0918349 0.0754384 -0.00408 0.0889998 -0.0216767 0.0783045 -0.0051501 0.0570599 -0.0259661 0.0060368 0.7494763 0.1752863 -0.1965762 0.1321084 1.3311658 0.5279649 -0.2245872 0.432216 1.3331274 -0.4850647 0.0497934 0.1321334 0.0225164 -1.0184653 -0.5480654 0.1631473 -0.530783 -0.9841303 -0.6557671 -0.2294093 0.1199517 -0.1586707 -0.7101185 -0.0391373 0.146421 0.0557888 -0.6417111 0.3191378 -0.1246927 -0.1891455 -0.0495286 0.3177787 0.1480188 -0.1601043 0.2731374 0.5676156 0.0918537 0.0268141 -0.0006595 0.0002727 0.010047 0.056704 0.0281232 -0.0392516 -0.044877 -0.0979797 0.0504559 0.0258105 -0.0266341 0.0673718 -0.014404 -0.0674496 -0.0343867 -0.0059191 0.067986 -0.0642371 0.0102881 -0.0075588 -0.0815687 -0.0811081 0.0185813 -0.0462468 0.0239782 117.4974068|8.8923534|136.9387379|-14.387677|14.4178819|147.7788397 0.000006008 -0.000010230 0.000001341 -0.000010849 -0.000004218 0.000014805 -0.000007673 0.000004285 0.000012499 -0.000001796 -0.000002336 0.000000164 -0.000003242 0.000004666 -0.000001241 0.000000328 0.000001647 -0.000002719 -0.000000466 0.000003972 -0.000005888 -0.000008639 -0.000003613 -0.000004354 0.000016469 -0.000002426 -0.000007084 0.000000869 0.000014076 -0.000008382 0.000002401 0.000000571 0.000001887 0.000000427 -0.000003140 0.000001576 0.000001866 -0.000002659 0.000001064 -0.000005142 0.000002994 -0.000002728 0.000001230 -0.000000105 0.000001190 -0.000000483 0.000000834 -0.000001510 0.000001086 -0.000000073 -0.000000976 0.000004670 0.000000193 -0.000003735 -0.000003087 -0.000000927 0.000000414 0.000000028 0.000000950 -0.000000502 -0.000001307 0.000001790 -0.000000092 0.000000805 -0.000004430 0.000000636 -0.000006387 0.000000969 -0.000007365 -0.000002655 0.000002785 0.000006915 0.000002710 -0.000003814 -0.000000043 0.000003065 -0.000041453 0.000012302 -0.000005690 0.000012967 0.000008883 0.000010263 0.000032725 -0.000009380 0.000009976 -0.000003946 -0.000013911 -0.000002310 -0.000000518 0.000003070 -0.000002471 0.000000320 0.000000968 -0.000000002 -0.000001858 0.000002195 178.91950000000003 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;21,29,23,26,28,27/E:(1,2)(3,4)(7,8);/CRV:5.3;1.3,3.3,4.3,5.1/rA:32nCCC3HHHHNNCHHHCHHHBHHC3HC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-2.1254,.4879,.6723;-2.1417,-.9521,.1781;-.9088,.3526,-1.3002;-3.0863,.9975,.4563;-1.919,.5786,1.7484;-3.1426,-1.4087,.2003;-1.4513,-1.5883,.7673;-1.0482,1.0463,-.1202;-1.657,-.7955,-1.1791;-.6509,2.4178,.0518;.3716,2.5567,-.321;-1.3231,3.1219,-.473;-.6582,2.6534,1.1257;-1.503,-1.9526,-2.0161;-2.4305,-2.5444,-2;-1.3068,-1.6425,-3.0491;-.6717,-2.6018,-1.681;-.0963,.7873,-2.5044;.4643,1.8568,-2.499;-.0065,.0595,-3.4675;.8377,1.0482,3.1678;1.4564,1.8979,2.8652;.7627,-.0291,2.3869;.166,-.9043,2.6559;.2976,1.1086,4.1151;1.522,-.0949,1.108;1.3504,-1.2775,.5066;2.2271,.7806,.6763;2.0734,-1.478,-.6998;1.7271,-.7797,-1.4766;3.1499,-1.3267,-.5358;1.8769,-2.5119,-1.0057; Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C9H18BN2O2)] 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 0 178.91950000000003 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;21,29,23,26,28,27/E:(1,2)(3,4)(7,8);/CRV:5.3;1.3,3.3,4.3,5.1/rA:32nCCC3HHHHNNCHHHCHHHBHHC3HC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:-2.1254,.4879,.6723;-2.1417,-.9521,.1781;-.9088,.3526,-1.3002;-3.0863,.9975,.4563;-1.919,.5786,1.7484;-3.1426,-1.4087,.2003;-1.4513,-1.5883,.7673;-1.0482,1.0463,-.1202;-1.657,-.7955,-1.1791;-.6509,2.4178,.0517;.3716,2.5567,-.321;-1.3231,3.1219,-.473;-.6582,2.6534,1.1257;-1.503,-1.9526,-2.0161;-2.4305,-2.5444,-2;-1.3068,-1.6425,-3.0491;-.6717,-2.6018,-1.681;-.0963,.7873,-2.5044;.4643,1.8568,-2.499;-.0065,.0595,-3.4675;.8377,1.0482,3.1678;1.4564,1.8979,2.8652;.7627,-.0291,2.3869;.166,-.9043,2.6559;.2976,1.1086,4.1151;1.522,-.0949,1.108;1.3504,-1.2775,.5066;2.2271,.7806,.6763;2.0734,-1.478,-.6998;1.7271,-.7797,-1.4766;3.1499,-1.3267,-.5358;1.8769,-2.5119,-1.0057; chk=imidazolidine_a_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "imidazolidine_a_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 686 A 686 1020 774 54 53 974.8285099966 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 -0.0277798734 0.000000 1.522580 0.000000 2.321420 2.325379 0.000000 1.108975 2.184235 2.871011 0.000000 1.099511 2.204262 3.219586 1.791071 0.000000 2.203369 1.100389 3.216096 2.420460 2.800634 0.000000 2.184990 1.108382 2.887192 3.075158 2.424243 1.792830 0.000000 1.449140 2.297426 1.375894 2.118632 2.113939 3.242855 2.809136 0.000000 2.300894 1.449557 1.375693 2.816453 3.244549 2.117926 2.111636 2.209981 0.000000 2.506674 3.687065 2.481797 2.848206 2.805226 4.568660 4.147445 1.438190 3.585015 0.000000 3.391359 4.344813 2.730681 3.872048 3.666356 5.324091 4.657091 2.082701 4.011097 1.097149 0.000000 2.982141 4.206144 2.919770 2.913037 3.429021 4.928545 4.872463 2.123242 3.994542 1.105890 1.792901 0.000000 2.654654 4.012244 3.352855 3.014265 2.506357 4.850675 4.330043 2.070544 4.266659 1.099550 1.778464 1.793719 0.000000 3.683879 2.494647 2.485835 4.162060 4.555422 2.810050 2.807608 3.576954 1.436373 4.909397 5.169278 5.306996 5.639123 0.000000 4.053243 2.713393 3.346255 4.359809 4.905621 2.576375 3.087165 4.282168 2.081030 5.656790 6.057375 5.971990 6.318806 1.100341 0.000000 4.365513 3.404175 2.682796 4.735435 5.322096 3.739440 3.819518 3.984346 2.082585 5.150861 5.281390 5.416311 6.025324 1.096246 1.782384 0.000000 4.146995 2.887620 2.988272 4.832551 4.840636 3.326840 2.762053 3.985798 2.117870 5.310280 5.435859 5.885975 5.957758 1.106748 1.788450 1.787570 0.000000 3.781243 3.795306 1.516294 4.213069 4.631634 4.627875 4.264158 2.580216 2.587922 3.082183 2.849050 3.328973 4.120170 3.118328 4.099103 2.768703 3.534823 0.000000 4.317114 4.674175 2.363337 4.698870 5.035363 5.564129 5.119294 2.933184 3.643757 2.839873 2.289637 2.983306 3.877328 4.314502 5.291426 3.960348 4.673228 1.207565 0.000000 4.670210 4.344235 2.365840 5.075550 5.579690 5.044127 4.768235 3.641879 2.948234 4.285048 4.034782 4.480926 5.315127 2.897341 3.848332 2.182337 3.273663 1.210488 2.095175 0.000000 3.914222 4.670780 4.847398 4.770011 3.135968 5.539432 4.237111 3.790464 5.340189 3.714996 3.829395 4.714263 2.997382 6.430897 7.091785 7.105524 6.253917 5.754457 5.736392 6.761437 0.000000 4.430066 5.318711 5.033141 5.220131 3.792164 6.259847 5.000911 3.988821 5.770867 3.553322 3.429617 4.512952 2.840414 6.885552 7.649239 7.426163 6.741169 5.698787 5.455333 6.754410 1.093741 0.000000 3.398220 3.763760 4.066233 4.426754 2.822794 4.683555 3.155294 3.274344 4.376968 3.665799 3.764544 4.738980 3.287108 5.312194 5.980588 6.036193 5.022324 5.032748 5.245745 5.905341 1.332681 2.103140 0.000000 3.335182 3.386331 4.287878 4.362694 2.714717 4.151074 2.578842 3.603608 4.247574 4.299421 4.569754 5.312025 3.959517 5.070723 5.577536 5.938115 4.732001 5.436780 5.855433 6.201177 2.127315 3.092085 1.092867 0.000000 4.255453 5.069190 5.599340 4.985015 3.285593 5.787720 4.641108 4.444423 5.956005 4.373122 4.667031 5.265953 3.498011 7.085538 7.627635 7.840188 6.949918 6.638956 6.658409 7.660854 1.092138 1.878304 2.120723 2.489662 0.000000 3.719303 3.875860 3.450953 4.780748 3.564332 4.930409 3.344709 3.068765 3.978395 3.485823 3.224392 4.576273 3.508147 4.728853 5.593045 5.261077 4.344602 4.055452 4.235444 4.826551 2.453107 2.657654 1.488776 2.211303 3.462709 0.000000 3.901945 3.522566 3.320546 4.986283 3.959303 4.505371 2.830948 3.397991 3.481119 4.226909 4.042740 5.240379 4.457504 3.868098 4.709970 4.453910 3.260161 3.927114 4.432022 4.407084 3.571174 3.956833 2.332194 2.482226 4.452280 1.337707 0.000000 4.362269 4.726135 3.731446 5.322398 4.287198 5.818341 4.376131 3.381219 4.583907 3.369405 2.755307 4.405211 3.469035 5.350971 6.317516 5.677860 5.039890 3.938865 3.787902 4.762315 2.865236 2.575549 2.392959 3.317506 3.956762 1.204179 2.243416 0.000000 4.835000 4.337514 3.550422 5.838479 5.114938 5.293552 3.819431 4.056197 3.822469 4.812855 4.395276 5.722474 5.278502 3.840428 4.807632 4.119735 3.124342 3.618807 4.116743 3.788188 4.781905 4.948323 3.653035 3.902282 5.746913 2.341996 1.420676 2.649233 0.000000 4.589803 4.211320 2.874262 5.483061 5.053717 5.188625 3.973846 3.588403 3.397177 4.267829 3.782096 5.053034 4.924220 3.478578 4.546878 3.524432 3.019339 2.614639 3.096918 2.770038 5.069798 5.108203 4.052190 4.419333 6.072617 2.681674 2.079200 2.705454 1.100527 0.000000 5.707928 5.352577 4.458398 6.728786 5.877181 6.335891 4.789280 4.840238 4.878665 5.367674 4.779713 6.308813 5.753555 4.922608 5.896365 5.126182 4.188269 4.345289 4.604461 4.525344 4.970226 4.983233 3.990576 4.389647 5.974737 2.620936 2.080171 2.600304 1.099302 1.791243 0.000000 5.275679 4.470255 4.006557 6.251983 5.616508 5.278915 3.882456 4.690554 3.932479 5.639978 5.331538 6.501024 6.135934 3.571818 4.420871 3.881690 2.638134 4.126035 4.828153 4.027409 5.583171 5.882683 4.349139 4.349549 6.467181 3.230354 2.021891 3.713759 1.095938 1.801349 1.801573 0.000000 C9H18BN2O2(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 0 178.91950000000003 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;21,29,23,26,28,27/E:(1,2)(3,4)(7,8);/CRV:5.3;1.3,3.3,4.3,5.1/rA:32nCCC3HHHHNNCHHHCHHHBHHC3HC3HHC3OO1CHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s21;s23;s21;s23;s26;s26;s27;s29;s29;s29;/rC:.648,1.9569,-.6978;1.4299,.919,-1.4912;1.4061,.3111,.7532;1.2502,2.8734,-.5326;-.3008,2.2463,-1.1722;2.1522,1.3614,-2.1936;.7518,.2502,-2.0581;.4213,1.2494,.5464;2.0959,.1888,-.4307;-.3348,1.8606,1.6062;-.721,1.0858,2.2802;.2653,2.5805,2.1932;-1.1925,2.3892,1.1658;2.9484,-.9198,-.7587;3.6685,-.6138,-1.5323;3.5068,-1.2368,.1298;2.3763,-1.7866,-1.141;1.6806,-.4291,2.0478;1.0336,-.1764,3.0355;2.5446,-1.276,2.0882;-3.1652,1.0735,-.6678;-3.5575,1.0424,.3527;-2.2372,.1961,-1.0487;-1.8262,.1841,-2.0613;-3.5549,1.8297,-1.3526;-1.7339,-.8368,-.1019;-.8505,-1.6458,-.6972;-2.0905,-.9593,1.0417;-.3408,-2.709,.0954;.2492,-2.3136,.9361;-1.161,-3.3246,.4912;.297,-3.3054,-.5669; 0.8566431 0.5915021 0.5044930 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= 769 769 769 769 769 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -638.259573652127 -638.422526183188 -0.162952531061 -638.591368149381 -0.168841966193 -638.591606322137 -0.000238172756 -638.591669364264 -0.000063042127 -638.591682651739 -0.000013287475 -638.591683457734 -0.000000805995 -638.591683641935 -0.000000184201 -638.591683658827 -0.000000016892 -638.591683663698 -0.000000004870 -638.591683665094 -0.000000001396 -638.591683665612 -0.000000000518 -638.591683665738 -0.000000000126 -638.591683665756 -0.000000000018 -638.591683666 14 0.7530 6.351643218622e+02 -3.437005731809e+03 1.188448996158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571649074 LenY= 1571049224 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. 0.7530 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 H H H H N N C H H H C H H H B H H C H C H H C O O C H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 -0.00404 -0.00495 -0.01854 0.00345 0.00110 0.00156 0.00379 0.02444 0.03090 -0.00237 0.00100 0.00184 0.00005 -0.00212 0.00015 0.00086 0.00221 0.00869 -0.00693 -0.00693 0.00007 -0.00002 -0.00022 0.00000 -0.00002 0.00039 0.00035 0.00136 0.01504 -0.00046 0.00032 -0.00018 -4.53785 -5.56724 -20.84118 15.40150 4.92000 6.98674 16.94723 7.89781 9.98385 -2.66543 4.49212 8.23231 0.21626 -2.38334 0.69186 3.83752 9.87586 12.46564 -30.96561 -30.97438 0.08287 -0.06957 -0.24884 0.02164 -0.08872 0.43804 -0.21417 -0.82429 16.91240 -2.04590 1.41975 -0.78412 -1.61922 -1.98653 -7.43665 5.49564 1.75558 2.49304 6.04719 2.81814 3.56249 -0.95109 1.60290 2.93749 0.07717 -0.85044 0.24687 1.36932 3.52395 4.44805 -11.04930 -11.05243 0.02957 -0.02482 -0.08879 0.00772 -0.03166 0.15630 -0.07642 -0.29413 6.03477 -0.73003 0.50660 -0.27979 -1.51366 -1.85703 -6.95187 5.13739 1.64114 2.33053 5.65299 2.63443 3.33026 -0.88909 1.49841 2.74600 0.07214 -0.79500 0.23078 1.28006 3.29423 4.15809 -10.32901 -10.33194 0.02764 -0.02321 -0.08300 0.00722 -0.02959 0.14612 -0.07144 -0.27496 5.64137 -0.68244 0.47358 -0.26156 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 -0.004101 -0.001562 0.065137 -0.003552 -0.001787 -0.003521 -0.002554 0.086486 0.087896 0.001984 0.003752 -0.001978 0.002403 0.000024 0.001330 0.002734 -0.003127 0.036461 -0.003171 0.010100 0.002387 0.001823 0.001818 0.000853 0.000899 0.003678 0.000654 0.003351 0.000909 -0.003513 0.000663 -0.001727 -0.001204 -0.004354 0.050124 0.003569 -0.000096 -0.000912 -0.002356 0.017165 0.059421 -0.001181 -0.002311 0.003267 0.000602 0.000121 -0.002296 -0.000649 0.001387 0.068750 -0.012115 0.012153 -0.001046 -0.000963 -0.001832 -0.001367 -0.000517 -0.001713 -0.002294 -0.001642 -0.005598 0.006652 0.000733 0.001625 0.005305 0.005916 -0.115262 -0.000017 0.001883 0.004433 0.004909 -0.103652 -0.147317 -0.000803 -0.001441 -0.001289 -0.003005 -0.000145 0.000966 -0.002085 0.001740 -0.105211 0.015286 -0.022252 -0.001341 -0.000860 0.000014 0.000514 -0.000382 -0.001965 0.001640 -0.001709 0.004689 -0.003138 -0.001396 0.000103 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 -0.002294 -0.004657 0.206804 -0.000036 -0.002299 0.000237 -0.000521 0.200142 0.249632 -0.006549 -0.004626 -0.004541 -0.004563 -0.006230 -0.002375 -0.005458 -0.002349 0.190606 0.009693 -0.012185 0.000516 -0.000445 -0.000244 0.000081 -0.000500 0.001926 0.003711 -0.001665 0.011772 0.012698 0.003614 0.000954 -0.002100 0.003099 0.078939 -0.000191 0.002815 -0.000834 0.002855 0.116460 0.069078 -0.003625 -0.004547 -0.001413 -0.001391 -0.005466 -0.004322 -0.003957 -0.002432 0.069788 -0.016145 0.010297 0.001445 0.000342 0.001907 0.001987 0.000818 0.002932 0.005222 0.000405 0.017739 0.008354 0.000204 0.000161 -0.008183 -0.005469 0.070404 -0.003676 -0.003470 -0.003594 -0.000273 0.092439 0.065570 0.001673 0.001914 0.003173 0.001189 0.002302 0.002283 0.002416 0.004063 0.065952 0.009114 -0.001848 0.000061 -0.000091 -0.000159 0.000066 -0.000324 0.000568 0.004468 -0.001189 0.012470 0.009432 0.000410 0.003710 0.5501 0.6839 0.4793 0.8345 -0.4716 -0.2849 -0.0311 -0.5567 0.8301 -0.0088 -0.0021 0.0109 -1.179 -0.28 1.459 -0.421 -0.1 0.521 -0.393 -0.093 0.487 1 C 13 0.4786 0.8498 0.221 0.7896 -0.3065 -0.5315 0.3839 -0.4289 0.8177 -0.0084 -0.0018 0.0102 -1.127 -0.247 1.374 -0.402 -0.088 0.49 -0.376 -0.082 0.458 2 C 13 0.7037 -0.5789 -0.4118 0.1306 -0.4644 0.8759 0.6984 0.6702 0.2512 -0.1512 -0.1408 0.292 -20.287 -18.897 39.184 -7.239 -6.743 13.982 -6.767 -6.303 13.07 3 C 13 0.9899 0.0687 0.124 -0.1416 0.5256 0.8389 0.0076 0.8479 -0.53 -0.0036 -0.0023 0.0059 -1.909 -1.221 3.13 -0.681 -0.436 1.117 -0.637 -0.407 1.044 4 H 1 0.8973 0.3788 -0.2265 -0.1482 0.7421 0.6538 0.4157 -0.5531 0.722 -0.0035 -0.0027 0.0062 -1.85 -1.437 3.287 -0.66 -0.513 1.173 -0.617 -0.479 1.097 5 H 1 0.9808 0.1192 0.1546 -0.1752 0.8871 0.4271 -0.0863 -0.446 0.8909 -0.0036 -0.0027 0.0063 -1.934 -1.434 3.368 -0.69 -0.512 1.202 -0.645 -0.478 1.123 6 H 1 0.9068 0.3031 -0.2928 -0.2714 0.9516 0.1445 0.3224 -0.0516 0.9452 -0.0036 -0.0022 0.0059 -1.947 -1.2 3.147 -0.695 -0.428 1.123 -0.65 -0.4 1.05 7 H 1 -0.5207 0.1504 0.8404 -0.4561 0.7832 -0.4227 0.7217 0.6034 0.3392 -0.1593 -0.1493 0.3085 -6.143 -5.757 11.9 -2.192 -2.054 4.246 -2.049 -1.92 3.969 8 N 14 -0.6836 0.7296 -0.0213 -0.1537 -0.1154 0.9814 0.7135 0.6741 0.191 -0.1764 -0.1658 0.3422 -6.803 -6.396 13.199 -2.427 -2.282 4.71 -2.269 -2.134 4.403 9 N 14 0.6494 0.7346 0.1967 0.1695 -0.392 0.9042 0.7413 -0.5538 -0.3791 -0.0065 -0.0022 0.0087 -0.875 -0.296 1.172 -0.312 -0.106 0.418 -0.292 -0.099 0.391 10 C 13 0.569 0.7565 0.3224 0.1982 -0.5067 0.8391 0.7981 -0.4135 -0.4382 -0.005 -0.0037 0.0086 -2.654 -1.959 4.613 -0.947 -0.699 1.646 -0.885 -0.653 1.539 11 H 1 0.8275 0.5382 -0.1599 0.3307 -0.2371 0.9135 -0.4537 0.8088 0.3742 -0.0047 -0.0026 0.0073 -2.486 -1.4 3.886 -0.887 -0.5 1.386 -0.829 -0.467 1.296 12 H 1 0.0436 -0.2406 0.9696 0.6506 0.7434 0.1552 0.7582 -0.6241 -0.1889 -0.0034 -0.0031 0.0065 -1.794 -1.677 3.471 -0.64 -0.598 1.238 -0.598 -0.559 1.158 13 H 1 0.7531 0.5091 0.4166 0.024 -0.6542 0.756 0.6574 -0.5593 -0.5049 -0.0072 -0.0023 0.0095 -0.968 -0.31 1.278 -0.345 -0.111 0.456 -0.323 -0.103 0.426 14 C 13 0.24 0.9387 -0.2474 0.6952 0.0117 0.7187 0.6776 -0.3445 -0.6498 -0.0035 -0.0032 0.0067 -1.87 -1.696 3.566 -0.667 -0.605 1.272 -0.624 -0.566 1.189 15 H 1 0.6635 0.6355 0.3948 0.0382 -0.5558 0.8305 0.7472 -0.536 -0.3931 -0.0048 -0.0039 0.0087 -2.586 -2.072 4.659 -0.923 -0.739 1.662 -0.863 -0.691 1.554 16 H 1 0.9464 0.2291 0.2277 -0.0074 0.7201 -0.6938 -0.3229 0.6549 0.6832 -0.0043 -0.0025 0.0068 -2.284 -1.336 3.619 -0.815 -0.477 1.291 -0.762 -0.446 1.207 17 H 1 0.7271 -0.5152 -0.4537 0.1944 -0.4793 0.8558 0.6584 0.7105 0.2484 -0.1422 -0.1263 0.2685 -24.339 -21.624 45.963 -8.685 -7.716 16.401 -8.119 -7.213 15.332 18 B 11 -0.5926 0.7032 -0.3929 0.6528 0.705 0.2772 -0.4719 0.0922 0.8768 -0.0254 4.0E-4 0.0249 -13.54 0.237 13.303 -4.831 0.084 4.747 -4.516 0.079 4.437 19 H 1 -0.2941 -0.0486 0.9545 0.6536 0.7184 0.2379 0.6973 -0.6939 0.1796 -0.0253 5.0E-4 0.0249 -13.515 0.243 13.273 -4.823 0.087 4.736 -4.508 0.081 4.427 20 H 1 -0.335 0.1446 0.931 -0.0716 0.9814 -0.1782 0.9395 0.1264 0.3184 -0.0019 -0.0011 0.0029 -0.248 -0.147 0.395 -0.089 -0.052 0.141 -0.083 -0.049 0.132 21 C 13 0.1178 0.9584 0.2599 -0.1597 -0.24 0.9575 0.9801 -0.1543 0.1248 -0.001 -9.0E-4 0.0019 -0.556 -0.477 1.033 -0.198 -0.17 0.369 -0.185 -0.159 0.345 22 H 1 0.0476 0.9982 0.0363 -0.5354 -0.0052 0.8446 0.8433 -0.0596 0.5341 -0.0018 -0.0012 0.003 -0.248 -0.16 0.408 -0.089 -0.057 0.146 -0.083 -0.053 0.136 23 C 13 -0.0836 0.9951 0.0531 -0.6715 -0.0956 0.7349 0.7363 0.0257 0.6761 -0.0014 -0.0013 0.0027 -0.731 -0.699 1.43 -0.261 -0.249 0.51 -0.244 -0.233 0.477 24 H 1 -0.2673 0.4639 0.8446 0.4393 0.8388 -0.3217 0.8577 -0.2851 0.4279 -8.0E-4 -7.0E-4 0.0015 -0.437 -0.35 0.787 -0.156 -0.125 0.281 -0.146 -0.117 0.262 25 H 1 -0.4297 0.2126 0.8776 -0.1559 0.9398 -0.304 0.8894 0.2675 0.3707 -0.0033 -0.0022 0.0055 -0.438 -0.297 0.735 -0.156 -0.106 0.262 -0.146 -0.099 0.245 26 C 13 -0.146 0.8768 -0.4582 0.7901 -0.1754 -0.5873 0.5953 0.4477 0.6672 -0.0052 -0.0041 0.0093 0.38 0.293 -0.673 0.135 0.105 -0.24 0.127 0.098 -0.224 27 O 17 0.156 0.7512 0.6413 -0.2971 -0.5835 0.7558 0.942 -0.3084 0.1322 -0.003 -0.001 0.004 0.217 0.069 -0.286 0.078 0.025 -0.102 0.072 0.023 -0.095 28 O 17 0.7969 -0.2894 -0.5302 -0.0428 0.8486 -0.5273 0.6025 0.4429 0.6639 -0.0152 -0.0139 0.0291 -2.035 -1.871 3.906 -0.726 -0.667 1.394 -0.679 -0.624 1.303 29 C 13 0.8499 -0.3769 -0.3682 0.097 -0.575 0.8124 0.518 0.7262 0.4521 -0.0128 -0.0088 0.0216 -6.81 -4.704 11.514 -2.43 -1.679 4.109 -2.272 -1.569 3.841 30 H 1 -0.7033 0.7045 -0.0949 -0.1206 0.0134 0.9926 0.7006 0.7096 0.0755 -0.0029 -0.0014 0.0043 -1.563 -0.755 2.318 -0.558 -0.269 0.827 -0.521 -0.252 0.773 31 H 1 PT11371.400S 2025-06-26T19:27:51.000 -19.29994 -19.23223 -14.46286 -14.46117 -10.41541 -10.33425 -10.33311 -10.33052 -10.32997 -10.31596 -10.31152 -10.31059 -10.30792 -6.79028 -1.21539 -1.12156 -1.10997 -1.01260 -0.90293 -0.87548 -0.83371 -0.82963 -0.77857 -0.72069 -0.71649 -0.68158 -0.64769 -0.61664 -0.61327 -0.61101 -0.57639 -0.57341 -0.55729 -0.54692 -0.54169 -0.53591 -0.52096 -0.50798 -0.50619 -0.50086 -0.48551 -0.47213 -0.46492 -0.46360 -0.45370 -0.44312 -0.42239 -0.41437 -0.39126 -0.38050 -0.37337 -0.36670 -0.31628 -0.22124 0.01392 0.09989 0.10599 0.11909 0.12720 0.13401 0.14409 0.15081 0.15483 0.16172 0.16500 0.17148 0.17499 0.17843 0.18477 0.18901 0.19089 0.19787 0.20358 0.20740 0.21475 0.22551 0.23108 0.23300 0.23725 0.24180 0.25396 0.26203 0.27000 0.27613 0.27789 0.28567 0.29036 0.29497 0.31122 0.31489 0.31861 0.33173 0.33553 0.34563 0.34907 0.35040 0.36883 0.37507 0.38341 0.39371 0.39703 0.40523 0.40749 0.41892 0.42210 0.43063 0.43689 0.44863 0.45238 0.45641 0.46276 0.46655 0.47132 0.47739 0.48225 0.49285 0.49461 0.50540 0.50753 0.51133 0.51682 0.51984 0.52292 0.52773 0.53583 0.54070 0.54341 0.54918 0.55190 0.55671 0.56247 0.56837 0.57343 0.57907 0.59330 0.59634 0.60551 0.61128 0.61843 0.62089 0.62680 0.63417 0.64069 0.65261 0.66675 0.67108 0.67935 0.69100 0.69559 0.70520 0.70649 0.71047 0.72836 0.73456 0.74395 0.75934 0.76815 0.77092 0.78797 0.80136 0.80636 0.81757 0.82499 0.83520 0.84167 0.85396 0.86532 0.87191 0.87935 0.89127 0.90592 0.91233 0.91987 0.93203 0.93987 0.94840 0.95043 0.95341 0.96230 0.97506 0.97755 0.98226 0.99148 1.00576 1.01519 1.02113 1.02614 1.03348 1.04156 1.04867 1.05323 1.05778 1.06674 1.06884 1.07750 1.08296 1.08893 1.10182 1.11699 1.12421 1.13261 1.13894 1.14575 1.15103 1.16190 1.16386 1.17209 1.17700 1.19115 1.20195 1.20660 1.21040 1.21986 1.22763 1.23030 1.25312 1.25577 1.26361 1.26962 1.27931 1.28710 1.29362 1.30205 1.31203 1.31514 1.32614 1.33764 1.34513 1.35764 1.36892 1.38284 1.38982 1.39178 1.40787 1.41386 1.41681 1.42236 1.42734 1.43374 1.45208 1.45379 1.46226 1.47047 1.48138 1.48731 1.48969 1.49898 1.51636 1.52301 1.53386 1.53976 1.54440 1.55375 1.56453 1.57075 1.57642 1.58229 1.59444 1.59750 1.60697 1.61086 1.62165 1.62553 1.63463 1.64128 1.66340 1.67385 1.68082 1.68639 1.69201 1.69607 1.70609 1.73046 1.74022 1.74817 1.75224 1.75503 1.77211 1.79940 1.80231 1.81155 1.83323 1.84527 1.85972 1.86628 1.86953 1.88720 1.89261 1.92390 1.93632 1.94857 1.97169 1.97837 1.99607 2.01465 2.01778 2.02723 2.03352 2.05950 2.07539 2.08225 2.08715 2.08978 2.10866 2.12533 2.12991 2.13603 2.15236 2.16920 2.19377 2.21357 2.21928 2.23390 2.24114 2.26084 2.27755 2.29412 2.30483 2.31411 2.34927 2.36534 2.39588 2.40248 2.41119 2.41902 2.43469 2.45496 2.46957 2.48015 2.49453 2.51004 2.52346 2.54870 2.56165 2.59404 2.60489 2.61552 2.63636 2.65232 2.65695 2.66224 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3.79140 3.79738 3.80125 3.80305 3.81731 3.82015 3.83698 3.85035 3.85547 3.87067 3.87839 3.89947 3.90566 3.91341 3.92351 3.93079 3.94874 3.96095 3.96252 3.96844 3.97797 4.00549 4.00944 4.02361 4.03040 4.03813 4.04781 4.05724 4.06428 4.08144 4.08386 4.08791 4.09232 4.10389 4.11720 4.12146 4.13112 4.13728 4.14536 4.16012 4.16663 4.16696 4.18644 4.18919 4.19401 4.19897 4.21120 4.22055 4.22616 4.24251 4.24770 4.25878 4.27322 4.27559 4.28327 4.29715 4.30418 4.30631 4.31463 4.32905 4.33215 4.34449 4.34833 4.36764 4.37721 4.38649 4.39363 4.41831 4.42974 4.43509 4.44973 4.45870 4.46960 4.47881 4.50891 4.51295 4.53003 4.53695 4.55417 4.57697 4.57969 4.58434 4.60580 4.62646 4.63028 4.63765 4.68538 4.68731 4.69713 4.70436 4.72666 4.72935 4.73951 4.75525 4.76247 4.78227 4.79337 4.81322 4.82920 4.84043 4.84397 4.84742 4.86466 4.89303 4.90999 4.92722 4.93386 4.96275 4.98351 4.99162 5.01768 5.02149 5.03435 5.05487 5.06097 5.08531 5.09043 5.10268 5.12062 5.12657 5.12919 5.15161 5.16116 5.17262 5.18209 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON209 GRUFOR 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-638.5916837 S2=0.75303 S2-1=0. S2A=0.750008 RMSD=4.840e-09 Dipole=-1.1453041,-0.9021264,1.39587 Quadrupole=-0.3545819,2.6668011,-2.3122193,-1.9592071,-1.5746195,6.0878714 PG=C01 [X(C9H18B1N2O2)] 0 -2.1253623534 0.4879244361 0.6722794174 0 -2.1416525476 -0.9521221864 0.1780631146 0 -0.9088368863 0.3525780258 -1.300216471 0 -3.0863484739 0.9975020373 0.4562635457 0 -1.918976936 0.5786037867 1.7484333608 0 -3.1425914 -1.4087243595 0.2002584659 0 -1.4512974643 -1.5883201141 0.7672763815 0 -1.0482364421 1.0462876444 -0.1202079891 0 -1.6569578568 -0.7955366002 -1.1790542963 0 -0.6508760709 2.41775583 0.0517504091 0 0.371622589 2.5566962083 -0.3209793099 0 -1.3230546376 3.1219036013 -0.4729820611 0 -0.6582329017 2.6533569067 1.125737128 0 -1.5030016299 -1.9525962541 -2.0161197752 0 -2.4305334761 -2.5443514029 -1.9999764746 0 -1.3067571395 -1.6425129319 -3.0491214364 0 -0.6717011916 -2.6018347082 -1.680979365 0 -0.0963016221 0.7872531427 -2.5043719465 0 0.4643061819 1.8567877741 -2.4990463402 0 -0.0064919236 0.0595069833 -3.4674921741 0 0.8376929854 1.0481933551 3.1677830897 0 1.456373007 1.8978563706 2.8651656712 0 0.7626724543 -0.029113033 2.3868719554 0 0.1660070145 -0.9043126404 2.6558971536 0 0.2975833413 1.1086085615 4.115093288 0 1.5220499492 -0.0949420204 1.1080183332 0 1.3504338659 -1.2774579311 0.5066322446 0 2.227074962 0.7806082464 0.676278613 0 2.0734280335 -1.4780081766 -0.6997586655 0 1.7271223075 -0.7796656021 -1.4766432676 0 3.1498599754 -1.3267150356 -0.5358421321 0 1.8769452865 -2.5118849139 -1.0056564673