Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 55 56 251 (5D, 7F) def2SVP 78 78 C1[X(C4H17BNO2Si3)] C1[X(C4H17BNO2Si3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 189.11579999999998 0 2 AuxInfo=1/0/N:17,25,19,22,24,23;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3,4.3,5.1;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s17;s19;s17;s19;s22;s22;s23;s25;s25;s25;/rC:-1.9468,.146,.076;-3.3965,.6498,1.0537;-4.3068,1.4387,.1727;-4.0752,-.5949,1.4899;-2.9149,1.4759,2.1838;-2.2834,-1.2401,-1.0516;-3.5443,-.8933,-1.7732;-1.1635,-1.3148,-2.0176;-2.482,-2.4796,-.2673;-1.0793,1.5387,-.7348;-1.0502,2.6379,.2621;.2556,1.0655,-1.1581;-1.9347,1.9341,-1.8912;-.9046,-.4417,1.1602;-1.4319,-1.212,1.9366;-.1163,.3999,1.5336;1.0737,-1.9594,.1347;.5943,-2.8313,.582;2.1971,-1.4157,.6718;2.5933,-1.7333,1.6377;.7916,-1.6827,-.883;2.8694,-.3063,-.0016;3.9805,.0835,.6523;2.5023,.2348,-1.0257;4.6974,1.1558,.0777;5.0398,.9068,-.9381;4.0757,2.0619,.0159;5.5596,1.3374,.7302; /usr/local/CompChem/Gaussian/g16/g16 Output=NSiH3_BH2_TS_COOMe.log chk=NSiH3_BH2_TS_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 28 1 1 1 28 1 1 1 28 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 14.0030740 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 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 2 0 1 1 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 6 6 6 8 10 10 10 12 14 14 17 17 17 19 19 22 22 23 25 25 25 2 6 10 14 3 4 5 7 8 9 21 11 12 13 24 15 16 18 19 21 20 22 23 24 25 26 27 28 1.8196 1.8183 1.8302 1.6147 1.4924 1.4834 1.4804 1.4936 1.4808 1.4802 2.2903 1.4842 1.4782 1.4918 2.399 1.2142 1.2121 1.0909 1.3588 1.0917 1.0913 1.4616 1.3469 1.215 1.4121 1.1005 1.1006 1.0964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 6 1 1 1 11 11 12 10 1 1 15 18 18 19 17 17 20 8 19 19 23 22 12 23 23 23 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 8 10 10 10 10 10 10 12 14 14 14 17 17 17 19 19 19 21 22 22 22 23 24 25 25 25 25 25 25 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 21 11 12 13 12 13 13 24 15 16 16 19 21 21 20 22 22 17 23 24 24 25 22 26 27 28 27 28 28 113.3787 113.892 104.7299 113.1457 104.9754 105.5713 108.3688 106.8703 107.7891 109.7606 110.7383 113.1156 106.1949 107.6403 109.5485 109.5702 109.7006 113.8851 109.2997 105.9799 108.1418 105.862 114.3147 109.6059 112.3756 160.1784 112.331 111.9579 121.7313 121.4058 118.1169 118.7308 122.2472 120.1281 117.5012 136.3137 112.0499 125.9685 121.9805 116.1698 118.9291 111.2062 111.1745 106.4338 108.0683 110.0048 109.9583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 10 1 7 9 6 1 11 13 10 18 18 21 21 18 19 17 17 20 20 19 24 19 23 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 8 10 10 10 12 17 17 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 21 12 12 12 24 19 19 19 19 21 21 22 22 22 22 23 23 24 24 25 25 25 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 15 16 15 16 21 21 21 17 24 24 24 22 20 22 20 22 8 8 23 24 23 24 25 25 12 12 26 27 28 -76.6561 41.5704 163.4506 54.6327 172.8593 -65.2606 169.4693 -72.3041 49.576 48.1678 165.4497 -70.2326 -83.4885 33.7934 158.1111 161.8947 -80.8234 43.4944 41.1563 164.1491 -75.2171 172.559 -64.4483 56.1855 -73.1823 49.8104 170.4442 46.9661 -94.1717 -72.7062 146.156 167.4964 26.3587 60.4976 175.5633 -61.1584 11.4569 -64.8543 52.917 178.663 18.7617 -8.4174 175.7245 -173.078 11.0638 50.8749 -143.9574 -178.4656 1.9022 5.4833 -174.1489 -179.8067 -0.1577 52.9666 -126.6315 -60.1449 60.3234 -179.9478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 262 A 251 A 430 262 905.4895287934 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 45 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02497 0.00068 0.00172 0.00245 0.00269 0.00311 0.00503 0.00607 0.00882 0.01132 0.01425 0.01435 0.01768 0.01924 0.01956 0.02358 0.02366 0.02705 0.02988 0.03442 0.03917 0.04040 0.04148 0.04343 0.04415 0.04630 0.04874 0.05706 0.06126 0.07365 0.07782 0.08221 0.08475 0.08479 0.08780 0.09403 0.09809 0.10366 0.10882 0.11224 0.11948 0.12481 0.12554 0.12873 0.13324 0.15283 0.15544 0.18327 0.18607 0.18773 0.18879 0.18916 0.18964 0.19025 0.19139 0.19205 0.19327 0.19403 0.19611 0.19681 0.20757 0.21633 0.23333 0.23579 0.24012 0.25876 0.28638 0.34157 0.34286 0.35359 0.36526 0.36815 0.37013 0.38841 0.39942 0.48583 0.56416 0.87441 2.974086739e-09 -1.20377040e-08 Linear search 1 2 0.00025103 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.43073 3.45408 3.42955 3.04639 2.82187 2.80154 2.79973 2.83314 2.79353 2.79924 4.85783 2.80407 2.79541 2.81635 6.68207 2.29464 2.29428 2.06004 2.53790 2.06470 2.06332 2.78351 2.53921 2.28721 2.67331 2.07871 2.07933 2.07113 1.99880 1.99639 1.84631 1.98178 1.76025 1.85085 1.89549 1.87074 1.87832 1.91550 1.92679 1.97430 1.83141 1.88756 1.91097 1.92409 1.88931 2.01200 1.81155 1.86729 1.89849 1.86920 1.96926 1.92364 1.93192 2.28936 1.97139 1.97242 2.13491 2.12349 2.05618 2.09970 2.12945 2.11089 2.04213 1.86975 1.94534 2.20074 2.13698 2.02801 0.96808 1.93827 1.93784 1.85681 1.88782 1.92151 1.92191 -1.34721 0.72118 2.84993 0.98359 3.05199 -1.10245 3.01391 -1.20088 0.92787 0.91678 2.97036 -1.10760 -1.42081 0.63277 2.83799 2.89032 -1.33928 0.86595 0.78622 2.91841 -1.27614 3.12495 -1.02605 1.06259 -1.24147 0.89071 2.97934 0.72372 -1.79241 -1.36306 2.40399 2.85046 0.33433 1.47257 -2.81748 -0.67236 -1.70560 0.77128 2.84038 -1.27787 -2.77008 -0.06040 3.12299 -3.10621 0.07718 2.19397 -1.03978 3.11294 -0.01157 0.01112 -3.11338 -3.13786 -0.01263 1.39954 -1.72321 -1.05120 1.04999 3.14111 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00012 -0.00000 -0.00003 0.00000 -0.00071 0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00009 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00007 0.00002 0.00003 -0.00001 0.00002 0.00023 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00005 0.00001 -0.00001 -0.00000 -0.00000 -0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00007 -0.00008 -0.00007 -0.00012 -0.00013 -0.00012 0.00005 0.00008 0.00001 0.00008 0.00012 0.00005 0.00006 0.00009 0.00002 0.00005 0.00006 0.00004 0.00003 0.00003 0.00002 0.00012 0.00012 0.00011 0.00025 0.00029 0.00023 0.00026 0.00021 0.00024 -0.00007 -0.00004 0.00002 0.00014 -0.00011 -0.00012 -0.00010 0.00023 -0.00003 0.00004 -0.00003 0.00003 0.00002 0.00003 -0.00013 -0.00012 -0.00007 -0.00006 -0.00002 -0.00003 0.00021 0.00022 0.00029 0.00029 0.00028 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00012 -0.00000 -0.00003 0.00000 -0.00071 0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00009 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00007 0.00002 0.00003 -0.00001 0.00002 0.00023 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00005 0.00001 -0.00001 -0.00000 -0.00000 -0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00007 -0.00008 -0.00007 -0.00012 -0.00013 -0.00012 0.00005 0.00008 0.00001 0.00008 0.00012 0.00005 0.00006 0.00009 0.00002 0.00005 0.00006 0.00004 0.00003 0.00003 0.00002 0.00012 0.00012 0.00011 0.00025 0.00029 0.00023 0.00026 0.00021 0.00024 -0.00007 -0.00004 0.00002 0.00014 -0.00011 -0.00012 -0.00010 0.00023 -0.00003 0.00004 -0.00003 0.00003 0.00002 0.00003 -0.00013 -0.00012 -0.00007 -0.00006 -0.00002 -0.00003 0.00021 0.00022 0.00029 0.00029 0.00028 3.43074 3.45406 3.42954 3.04637 2.82188 2.80154 2.79973 2.83313 2.79354 2.79924 4.85794 2.80407 2.79539 2.81635 6.68136 2.29464 2.29428 2.06004 2.53794 2.06471 2.06331 2.78351 2.53921 2.28720 2.67330 2.07870 2.07933 2.07113 1.99880 1.99638 1.84627 1.98177 1.76034 1.85083 1.89550 1.87073 1.87832 1.91550 1.92679 1.97431 1.83143 1.88753 1.91093 1.92412 1.88935 2.01198 1.81154 1.86731 1.89842 1.86921 1.96929 1.92364 1.93194 2.28959 1.97139 1.97240 2.13490 2.12346 2.05618 2.09973 2.12944 2.11091 2.04213 1.86971 1.94535 2.20073 2.13698 2.02801 0.96801 1.93827 1.93784 1.85681 1.88781 1.92152 1.92190 -1.34725 0.72114 2.84990 0.98353 3.05191 -1.10251 3.01379 -1.20100 0.92775 0.91683 2.97044 -1.10758 -1.42073 0.63288 2.83804 2.89038 -1.33919 0.86597 0.78628 2.91846 -1.27610 3.12498 -1.02602 1.06260 -1.24136 0.89083 2.97945 0.72397 -1.79212 -1.36284 2.40425 2.85067 0.33457 1.47250 -2.81752 -0.67234 -1.70546 0.77117 2.84025 -1.27797 -2.76985 -0.06043 3.12302 -3.10624 0.07721 2.19400 -1.03975 3.11280 -0.01169 0.01105 -3.11345 -3.13788 -0.01265 1.39975 -1.72299 -1.05092 1.05028 3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000922 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.531686e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 6 6 6 8 10 10 10 12 14 14 17 17 17 19 19 22 22 23 25 25 25 2 6 10 14 3 4 5 7 8 9 21 11 12 13 24 15 16 18 19 21 20 22 23 24 25 26 27 28 1.8155 1.8278 1.8148 1.6121 1.4933 1.4825 1.4816 1.4992 1.4783 1.4813 2.5707 1.4838 1.4793 1.4903 3.536 1.2143 1.2141 1.0901 1.343 1.0926 1.0919 1.473 1.3437 1.2103 1.4147 1.1 1.1003 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 6 1 1 1 11 11 12 10 1 1 15 18 18 19 17 17 20 8 19 19 23 22 12 23 23 23 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 8 10 10 10 10 10 10 12 14 14 14 17 17 17 19 19 19 21 22 22 22 23 24 25 25 25 25 25 25 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 21 11 12 13 12 13 13 24 15 16 16 19 21 21 20 22 22 17 23 24 24 25 22 26 27 28 27 28 28 114.5229 114.3846 105.786 113.5477 100.8551 106.0456 108.6039 107.1855 107.6197 109.7503 110.397 113.1192 104.9321 108.1494 109.4903 110.242 108.2496 115.2791 103.7941 106.9877 108.7756 107.0972 112.8303 110.2167 110.6908 131.1708 112.9524 113.0111 122.3214 121.667 117.8107 120.3039 122.0086 120.9449 117.0056 107.129 111.4595 126.093 122.44 116.1963 55.467 111.0545 111.0303 106.3876 108.1639 110.0945 110.1173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 10 1 7 9 6 1 11 13 10 18 18 21 21 18 19 17 17 20 20 19 24 19 23 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 8 10 10 10 12 17 17 17 17 17 17 19 19 19 19 22 22 22 22 23 23 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 21 12 12 12 24 19 19 19 19 21 21 22 22 22 22 23 23 24 24 25 25 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 15 16 15 16 21 21 21 17 24 24 24 22 20 22 20 22 8 8 23 24 23 24 25 25 12 12 26 27 -77.1897 41.3208 163.289 56.3558 174.8663 -63.1655 172.6844 -68.8051 53.1631 52.5277 170.189 -63.4607 -81.4066 36.2548 162.6051 165.6033 -76.7353 49.615 45.0472 167.2123 -73.1177 179.0467 -58.7882 60.8818 -71.1313 51.0339 170.7038 41.4661 -102.6975 -78.0978 137.7386 163.3192 19.1555 84.372 -161.4296 -38.5233 -97.7235 44.1911 162.7415 -73.2168 -158.7141 -3.4607 178.934 -177.9726 4.4221 125.7055 -59.5749 178.3581 -0.6629 0.6372 -178.3838 -179.7862 -0.7236 80.1877 -98.7326 -60.2295 60.1602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0206344771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.11579999999998 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3.5553 -1.2025 -0.7692 3.8312 -83.6464 -89.0843 -97.4879 3.9355 -1.0832 -2.3280 6.4265 0.9886 -7.4151 3.9355 -1.0832 -2.3280 -59.4047 -5.8643 -9.3709 -17.9790 -25.4716 9.5456 -8.2453 0.5315 -5.0189 -6.7363 -3813.7229 -890.7203 -610.0681 125.8341 70.9982 39.3806 3.2716 -10.6165 -8.0754 -815.1761 -788.6470 -242.3219 -31.0657 -13.5213 -1.8520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.11579999999998 AuxInfo=1/0/N:17,25,19,22,24,23;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3,4.3,5.1;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s17;s19;s17;s19;s22;s22;s23;s25;s25;s25;/rC:-1.8669,.2563,.272;-3.6452,.5231,.5217;-4.0979,1.6086,-.3983;-4.3312,-.745,.1763;-3.8443,.9262,1.9334;-1.4462,-.6947,-1.2312;-2.1513,.0155,-2.3476;.0177,-.6257,-1.4251;-2.0063,-2.0618,-1.1242;-.8473,1.7401,.5003;-1.323,2.4069,1.7376;.5733,1.3346,.5767;-1.0813,2.6185,-.6807;-1.4128,-.7778,1.4224;-2.2141,-1.6731,1.5975;-.8298,-.2394,2.3412;1.2413,-2.0503,1.01;.8298,-2.4504,1.9368;2.1895,-1.0993,1.0123;2.5511,-.6448,1.9369;.9235,-2.5097,.071;2.7511,-.5865,-.2492;3.6565,.3811,-.0268;2.4495,-.9497,-1.3636;4.2577,.9495,-1.1743;4.7956,.1874,-1.7572;3.5026,1.4115,-1.8278;4.9584,1.7102,-.8116; 0.000000 1.815466 0.000000 2.693605 1.493271 0.000000 2.661620 1.482512 2.433902 0.000000 2.668192 1.481554 2.442740 2.473393 0.000000 1.827821 3.064548 3.609741 3.210399 4.288731 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3.019268 5.014640 4.490954 5.407817 4.433287 2.451066 3.456022 1.472972 2.195990 2.672295 0.000000 5.532898 7.323666 7.859749 8.069215 7.771844 5.352144 6.264979 4.026130 6.264175 4.733795 5.657962 3.283250 5.280215 5.398201 6.428241 5.110756 3.580507 4.456874 2.328803 2.475999 3.979387 1.343692 0.000000 4.770839 6.547445 7.095431 6.956316 7.348565 3.906258 4.802804 2.454055 4.598742 4.645245 5.925908 3.535998 5.066134 4.765312 5.571405 4.998443 2.881841 3.970916 2.394798 3.316157 2.611523 1.210342 2.239467 0.000000 6.331101 8.094068 8.417372 8.857961 8.677569 5.936377 6.582062 4.530066 6.950425 5.430459 6.461211 4.097466 5.615528 6.471476 7.512986 6.297235 4.782119 5.743604 3.640887 3.890226 4.963205 2.342010 1.414652 2.629186 0.000000 6.964984 8.749460 9.108254 9.375758 9.424109 6.325672 6.974005 4.857921 7.192045 6.272894 7.387638 4.958955 6.450381 7.041629 7.990682 6.973127 5.029656 6.027531 4.014622 4.401896 5.060544 2.655715 2.080707 2.636675 1.100004 0.000000 5.880070 7.576321 7.736249 8.368651 8.267943 5.411294 5.846785 4.056684 6.550351 4.944640 6.081904 3.790607 4.876985 6.286277 7.343586 6.235095 5.015074 6.019205 4.011813 4.393985 5.062891 2.655017 2.080667 2.626796 1.100334 1.781958 0.000000 7.062112 8.786913 9.066343 9.659215 9.254066 6.854089 7.468541 5.499403 7.926762 5.952177 6.814741 4.615012 6.109098 7.195322 8.288291 6.873519 5.592545 6.473798 4.345856 4.346886 5.904801 3.234716 2.019236 3.697937 1.095995 1.799897 1.800418 0.000000 C4H17BNO2Si3(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 0 189.11579999999998 AuxInfo=1/0/N:17,25,19,22,24,23;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3,4.3,5.1;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s17;s19;s17;s19;s22;s22;s23;s25;s25;s25;/rC:1.9403,-.0971,.0387;3.7516,-.2142,.0779;4.1733,-1.3633,-.7774;4.2845,1.0502,-.4836;4.156,-.4419,1.4848;1.261,.6484,-1.4856;1.8776,-.1337,-2.6062;-.2052,.46,-1.4766;1.7175,2.0534,-1.5945;1.0804,-1.611,.5509;1.7582,-2.1011,1.7765;-.3479,-1.2958,.7718;1.2368,-2.5989,-.5541;1.5499,1.0268,1.1265;2.2915,1.9879,1.1014;1.1308,.5571,2.1646;-1.2292,2.0638,.9391;-.7398,2.5923,1.7574;-2.0896,1.0575,1.1642;-2.2959,.6866,2.1702;-1.0684,2.4351,-.0758;-2.7597,.3698,.0473;-3.5492,-.6254,.4854;-2.6288,.6249,-1.1286;-4.2398,-1.3582,-.5082;-4.9057,-.7042,-1.0903;-3.5365,-1.8389,-1.2046;-4.8263,-2.1186,.02; 1.2079221 0.3256236 0.3113136 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= 261 261 261 261 261 MxSgAt= 28 MxSgA2= 28. 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= 261 261 261 261 261 MxSgAt= 28 MxSgA2= 28. 1 0.7743 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 2.49D-14 1.15D-09 XBig12= 1.87D-01 6.51D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.49D-14 1.15D-09 XBig12= 5.72D-03 1.97D-02. 81 vectors produced by pass 2 Test12= 2.49D-14 1.15D-09 XBig12= 1.73D-04 3.34D-03. 81 vectors produced by pass 3 Test12= 2.49D-14 1.15D-09 XBig12= 2.50D-06 1.96D-04. 81 vectors produced by pass 4 Test12= 2.49D-14 1.15D-09 XBig12= 2.45D-08 2.55D-05. 81 vectors produced by pass 5 Test12= 2.49D-14 1.15D-09 XBig12= 2.29D-10 1.33D-06. 81 vectors produced by pass 6 Test12= 2.49D-14 1.15D-09 XBig12= 2.02D-12 1.29D-07. 42 vectors produced by pass 7 Test12= 2.49D-14 1.15D-09 XBig12= 1.82D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 609 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 190.683 -1.228 146.019 -4.037 3.658 147.170 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 N Si H H H Si H H H Si H H H B H H C H C H H C O O C H H H 14 29 1 1 1 29 1 1 1 29 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.01154 0.04117 0.00617 0.00026 0.00041 0.01149 0.00260 -0.00030 0.00180 0.00617 -0.00021 -0.00021 -0.00016 0.15606 -0.00518 -0.00650 -0.02188 0.00399 0.04985 -0.00420 0.00509 -0.01460 0.00470 0.01824 -0.00112 0.00056 0.00055 0.00000 3.72947 -36.59273 27.59740 1.14193 1.83312 -10.21144 11.61600 -1.35194 8.03632 -5.48113 -0.91766 -0.92866 -0.69587 223.84250 -23.13867 -29.04275 -24.59905 17.84499 56.03774 -18.78676 22.74982 -16.41711 -2.84930 -11.05980 -1.26387 2.49018 2.45071 0.00008 1.33077 -13.05720 9.84744 0.40747 0.65410 -3.64370 4.14488 -0.48241 2.86756 -1.95580 -0.32745 -0.33137 -0.24830 79.87257 -8.25645 -10.36318 -8.77755 6.36753 19.99566 -6.70358 8.11770 -5.85803 -1.01670 -3.94641 -0.45098 0.88856 0.87448 0.00003 1.24402 -12.20602 9.20550 0.38091 0.61146 -3.40617 3.87468 -0.45096 2.68063 -1.82831 -0.30610 -0.30977 -0.23212 74.66582 -7.71823 -9.68762 -8.20536 5.95245 18.69218 -6.26659 7.58852 -5.47616 -0.95042 -3.68915 -0.42158 0.83063 0.81747 0.00003 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 0.003903 0.010816 0.001809 0.004633 0.000570 0.003144 0.001114 -0.003174 0.002076 0.001767 -0.001718 -0.001126 -0.001273 -0.015180 -0.010563 0.002635 -0.021265 0.004090 0.004383 -0.007838 0.006722 0.000319 -0.003211 -0.008998 0.001275 0.001344 0.000366 0.001239 0.009535 -0.014189 -0.000754 -0.002460 -0.000176 0.002463 -0.001724 -0.003881 0.000558 0.001176 0.004145 0.000578 0.000173 -0.002224 0.004973 0.008231 -0.012067 -0.002130 0.050180 -0.007739 0.000875 -0.001390 0.012327 0.013144 0.000102 -0.000642 0.000990 -0.000165 -0.013439 0.003373 -0.001055 -0.002173 -0.000393 -0.005607 0.000610 0.007055 -0.002634 -0.002942 -0.002428 0.000548 0.001101 0.017404 0.005590 -0.010865 0.033331 -0.001960 -0.054563 0.015578 -0.007597 0.001071 -0.009116 -0.004146 -0.001376 -0.000702 -0.001356 -0.001074 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 -0.027026 0.008572 -0.002023 0.000684 -0.004800 -0.003392 0.000155 -0.000007 0.005381 -0.008652 -0.000324 0.000979 -0.001149 -0.146121 0.004144 0.014332 0.087310 -0.007727 -0.191794 -0.014219 -0.002309 -0.008270 -0.037726 -0.101930 0.001752 0.001342 0.001725 0.001361 0.023137 0.028083 -0.000725 0.001257 0.001539 -0.001949 -0.002689 -0.002097 -0.003995 0.005203 -0.000083 0.001694 -0.000658 0.162267 0.025619 -0.000677 -0.055368 -0.000760 0.135998 -0.006585 0.004810 0.013808 0.034765 0.094568 0.000395 0.000963 0.000114 -0.000125 -0.023210 -0.001750 0.000909 0.000583 -0.002170 0.000558 -0.000453 -0.002079 -0.002614 -0.000360 0.001382 0.005992 0.002279 -0.168341 0.010738 -0.024715 0.038979 -0.003955 -0.148737 0.007836 -0.004228 -0.003926 -0.041451 -0.105090 0.000185 0.000635 0.000302 -0.000101 -0.4093 0.2355 0.8815 0.684 0.7186 0.1256 -0.6039 0.6543 -0.4552 -0.0304 -0.0202 0.0506 -1.172 -0.781 1.952 -0.418 -0.279 0.697 -0.391 -0.26 0.651 1 N 14 -0.591 0.5345 0.6042 0.2805 0.8384 -0.4673 0.7563 0.1067 0.6454 -0.0256 -0.0103 0.036 2.721 1.097 -3.818 0.971 0.392 -1.362 0.908 0.366 -1.274 2 Si 29 0.3332 0.8151 -0.4739 0.4317 0.315 0.8452 0.8382 -0.4862 -0.247 -0.0021 -0.0011 0.0032 -1.125 -0.58 1.705 -0.402 -0.207 0.608 -0.375 -0.193 0.569 3 H 1 0.0401 0.7567 -0.6525 -0.2056 0.6453 0.7357 0.9778 0.1047 0.1814 -0.0029 -0.002 0.0049 -1.561 -1.074 2.636 -0.557 -0.383 0.94 -0.521 -0.358 0.879 4 H 1 0.6415 0.7524 0.1497 -0.3786 0.1408 0.9148 0.6672 -0.6435 0.3752 -0.0047 -0.0014 0.0061 -2.508 -0.728 3.236 -0.895 -0.26 1.155 -0.837 -0.243 1.079 5 H 1 0.2156 0.022 0.9762 0.6304 0.7604 -0.1563 0.7457 -0.6491 -0.1501 -0.006 -5.0E-4 0.0065 0.639 0.049 -0.688 0.228 0.018 -0.246 0.213 0.016 -0.23 6 Si 29 0.4804 0.6407 0.599 -0.4789 0.7638 -0.4329 0.7348 0.0789 -0.6737 -0.002 -0.0016 0.0036 -1.084 -0.834 1.918 -0.387 -0.298 0.685 -0.362 -0.278 0.64 7 H 1 0.3943 0.889 0.2329 0.9003 -0.4245 0.0962 -0.1844 -0.1717 0.9677 -0.0044 -0.0034 0.0078 -2.363 -1.811 4.174 -0.843 -0.646 1.49 -0.788 -0.604 1.392 8 H 1 0.6004 -0.2193 0.769 -0.3696 0.7767 0.5101 0.7092 0.5905 -0.3853 -0.005 -0.0037 0.0087 -2.672 -1.984 4.656 -0.953 -0.708 1.661 -0.891 -0.662 1.553 9 H 1 0.6661 0.5352 -0.5195 0.1768 0.5634 0.807 0.7246 -0.6294 0.2807 -0.0092 -0.0021 0.0113 0.981 0.218 -1.198 0.35 0.078 -0.428 0.327 0.073 -0.4 10 Si 29 0.0181 -0.1968 0.9803 0.9984 0.0567 -0.0071 -0.0542 0.9788 0.1975 -0.0027 -0.0017 0.0044 -1.444 -0.926 2.37 -0.515 -0.33 0.846 -0.482 -0.309 0.791 11 H 1 -0.1238 -0.6869 0.7161 0.966 -0.2486 -0.0714 0.2271 0.6829 0.6943 -0.0055 -0.0015 0.007 -2.931 -0.802 3.733 -1.046 -0.286 1.332 -0.978 -0.268 1.245 12 H 1 0.6549 0.6731 -0.3437 0.7083 -0.3882 0.5895 -0.2633 0.6295 0.731 -0.0021 -0.0012 0.0033 -1.125 -0.635 1.761 -0.402 -0.227 0.628 -0.375 -0.212 0.587 13 H 1 -0.4782 0.388 0.7879 0.687 0.7241 0.0604 0.5471 -0.5702 0.6128 -0.164 -0.1549 0.3189 -28.076 -26.523 54.599 -10.018 -9.464 19.482 -9.365 -8.847 18.212 14 B 11 0.7915 0.0927 -0.604 -0.32 0.9049 -0.2805 0.5206 0.4154 0.7459 -0.0296 2.0E-4 0.0295 -15.809 0.095 15.713 -5.641 0.034 5.607 -5.273 0.032 5.241 15 H 1 -0.2462 0.5924 0.7671 0.878 -0.1988 0.4353 0.4104 0.7808 -0.4712 -0.0297 -9.0E-4 0.0307 -15.864 -0.505 16.368 -5.661 -0.18 5.841 -5.292 -0.168 5.46 16 H 1 0.6843 -0.6239 0.3776 0.1046 0.5964 0.7959 0.7217 0.5051 -0.4733 -0.1314 0.0553 0.0762 -17.635 7.416 10.219 -6.293 2.646 3.647 -5.882 2.474 3.409 17 C 13 0.4645 0.7576 0.4586 -0.377 -0.2995 0.8765 0.8013 -0.58 0.1465 -0.0093 -3.0E-4 0.0095 -4.942 -0.15 5.092 -1.763 -0.054 1.817 -1.648 -0.05 1.699 18 H 1 0.8079 0.4703 -0.355 0.0144 0.5865 0.8098 -0.5891 0.6594 -0.4671 -0.167 -0.1599 0.3269 -22.413 -21.454 43.867 -7.997 -7.655 15.653 -7.476 -7.156 14.632 19 C 13 0.7016 0.7121 -0.0255 0.6079 -0.5795 0.5428 -0.3717 0.3963 0.8395 -0.022 -2.0E-4 0.0222 -11.754 -0.087 11.841 -4.194 -0.031 4.225 -3.921 -0.029 3.95 20 H 1 -0.2215 0.3082 0.9252 0.4619 0.8687 -0.1788 0.8588 -0.3877 0.3348 -0.0102 5.0E-4 0.0096 -5.419 0.276 5.143 -1.934 0.099 1.835 -1.808 0.092 1.715 21 H 1 0.7434 0.2984 -0.5986 0.0554 0.8644 0.4997 0.6666 -0.4046 0.6261 -0.0141 -0.0042 0.0183 -1.895 -0.562 2.457 -0.676 -0.201 0.877 -0.632 -0.188 0.82 22 C 13 -0.3892 0.3668 0.845 0.7478 0.6615 0.0573 -0.5379 0.6542 -0.5318 -0.0431 -0.0339 0.077 3.121 2.454 -5.575 1.113 0.876 -1.989 1.041 0.819 -1.86 23 O 17 -0.5198 0.2787 0.8076 0.653 0.7391 0.1653 -0.5508 0.6133 -0.5661 -0.1013 -0.1004 0.2017 7.328 7.266 -14.595 2.615 2.593 -5.208 2.444 2.424 -4.868 24 O 17 -0.2421 0.1597 0.957 -0.5368 0.7996 -0.2692 0.8082 0.5789 0.1078 -0.0014 -0.0011 0.0026 -0.194 -0.153 0.347 -0.069 -0.054 0.124 -0.065 -0.051 0.116 25 C 13 -0.2818 0.867 -0.411 -0.4757 0.2458 0.8446 0.8332 0.4335 0.3431 -0.0014 -0.0011 0.0024 -0.736 -0.565 1.302 -0.263 -0.202 0.464 -0.246 -0.189 0.434 26 H 1 0.1809 -0.2494 0.9514 0.7491 -0.5918 -0.2976 0.6372 0.7665 0.0798 -0.0014 -0.001 0.0025 -0.754 -0.556 1.31 -0.269 -0.198 0.468 -0.252 -0.185 0.437 27 H 1 1.39876429e+00 -4.73110502e-01 -3.02635893e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 7 14 1 1 1 14 1 1 1 14 1 1 1 5 1 1 6 1 6 1 1 6 8 8 6 1 1 1 0.000017834 -0.000002025 -0.000001084 -0.000003545 0.000002830 0.000007050 -0.000000755 -0.000002498 -0.000000215 -0.000000384 -0.000001573 -0.000002522 0.000001214 -0.000001403 -0.000000761 -0.000009458 -0.000000722 -0.000003087 0.000001046 -0.000000298 0.000001061 0.000001641 0.000001486 0.000001660 0.000002309 0.000000570 -0.000000734 -0.000000040 -0.000003871 0.000006081 -0.000002125 0.000000517 0.000001149 -0.000001303 0.000000058 -0.000000549 0.000000248 0.000000616 -0.000001247 0.004051228 -0.003115450 -0.002113087 -0.000006528 0.000004620 0.000006601 0.000000407 -0.000000026 0.000004812 -0.004046341 0.003109744 0.002095953 0.000001554 0.000002082 0.000000809 -0.000006020 -0.000002848 -0.000002147 -0.000003412 -0.000000831 -0.000001023 0.000001598 0.000004800 0.000003149 0.000000877 0.000001196 -0.000002369 -0.000000219 0.000000872 -0.000004425 -0.000000093 -0.000000010 0.000001774 -0.000000346 0.000001296 0.000002816 0.000000028 0.000000137 0.000000043 -0.000000262 -0.000000492 0.000000278 0.000000848 0.000001223 0.000000014 0.004051228 0.000852314 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7668 0.7646 0.7649 0.7645 0.7641 0.7642 0.7644 0.7643 0.7637 0.7615 0.7623 0.7595 0.7624 0.7589 0.7628 0.7639 0.7666 0.7646 0.7575 0.7564 0.7557 0.7561 0.7553 0.7564 0.7573 0.7636 0.7714 0.7731 0.7708 0.7693 0.7642 0.7638 0.7614 0.7609 0.7620 0.7608 0.7604 0.7605 0.7605 0.7605 0.7605 0.7605 0.7604 open 1 1 1 -1260.44269579956 -1260.44272172879 -0.000025929226 -1260.44272398592 -0.000002257134 -1260.44272414606 -0.000000160136 -1260.44272423397 -0.000000087912 -1260.44272425037 -0.000000016399 -1260.44272425773 -0.000000007363 -1260.44272425998 -0.000000002254 -1260.44272426123 -0.000000001247 -1260.44272426167 -0.000000000438 -1260.44272426183 -0.000000000160 -1260.44272426185 -0.000000000018 -1260.44272426185 -0.000000000008 -1260.44272426 13 0.7605 1.253538232289e+03 -4.806195083092e+03 1.378497904671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572719944 LenY= 1572650859 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. 0.7605 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N Si H H H Si H H H Si H H H B H H C H C H H C O O C H H H 14 29 1 1 1 29 1 1 1 29 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.00995 0.04419 0.00639 0.00040 0.00027 0.01875 0.00628 0.00013 0.00319 0.00236 -0.00000 0.00013 -0.00026 0.15543 -0.00644 -0.00673 0.00174 0.00249 0.02636 -0.00212 0.00247 -0.00844 0.00125 0.00948 -0.00047 0.00024 0.00022 0.00000 3.21505 -39.27715 28.57317 1.78288 1.19169 -16.66150 28.06447 0.57979 14.27497 -2.09631 -0.01981 0.58129 -1.18202 222.94817 -28.77525 -30.08006 1.95838 11.12911 29.62873 -9.46947 11.03645 -9.49134 -0.75834 -5.74747 -0.53061 1.05355 0.98396 0.00954 1.14721 -14.01506 10.19562 0.63618 0.42523 -5.94524 10.01410 0.20689 5.09367 -0.74802 -0.00707 0.20742 -0.42178 79.55345 -10.26773 -10.73331 0.69880 3.97114 10.57227 -3.37894 3.93808 -3.38674 -0.27060 -2.05084 -0.18933 0.37593 0.35110 0.00340 1.07242 -13.10145 9.53098 0.59470 0.39751 -5.55768 9.36130 0.19340 4.76162 -0.69925 -0.00661 0.19390 -0.39428 74.36750 -9.59839 -10.03363 0.65324 3.71227 9.88308 -3.15867 3.68136 -3.16597 -0.25296 -1.91715 -0.17699 0.35143 0.32821 0.00318 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 0.030569 0.030864 0.000765 0.003730 0.004079 -0.004589 -0.001812 -0.000217 -0.004973 0.003516 -0.002717 -0.000315 -0.001477 0.196989 0.014302 0.000442 -0.038149 0.007118 0.062159 -0.001291 0.007935 0.003602 0.015229 0.046498 0.000865 0.000918 0.000239 0.000545 -0.011422 -0.014517 0.000222 -0.002530 -0.001516 0.006541 -0.001509 -0.004724 -0.003061 0.003184 0.004758 0.005358 0.003059 -0.125275 0.012099 -0.021356 0.004173 -0.001800 0.019980 -0.006855 -0.001213 -0.004069 0.001306 0.006096 -0.000114 -0.000497 0.000204 0.000090 -0.019148 -0.016347 -0.000987 -0.001200 -0.002563 -0.001952 0.003321 0.004941 0.008034 -0.006700 -0.002042 -0.005043 -0.001583 -0.071714 -0.026401 0.020914 0.033976 -0.005319 -0.082140 0.008146 -0.006723 0.000467 -0.016534 -0.052595 -0.000751 -0.000421 -0.000443 -0.000635 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 -0.031175 0.020375 -0.001901 0.000721 -0.004560 -0.002887 -0.000687 0.001288 0.001505 -0.002621 -0.000520 0.004278 0.000222 -0.151582 0.019584 -0.001424 0.062894 -0.007203 -0.124765 -0.003701 -0.003903 -0.001150 -0.019724 -0.076622 0.001001 0.000727 0.001019 0.000903 0.027580 -0.001845 -0.001570 -0.003539 0.002136 -0.003767 -0.001054 0.005241 -0.003948 0.002400 -0.000161 -0.000150 0.000397 0.208667 0.014773 -0.005149 0.006936 -0.005781 -0.013113 -0.005487 0.003391 0.002930 -0.001452 -0.005401 0.000544 0.000699 0.000573 0.000209 -0.022171 -0.008309 0.001763 -0.000111 0.000888 0.002159 0.002010 0.004078 -0.003789 0.001498 -0.002093 0.000234 0.001821 -0.088953 -0.007047 -0.026605 -0.006286 -0.000181 0.011710 -0.005205 0.001010 0.000446 0.002914 0.004883 0.000372 0.000261 0.000706 0.000184 -0.0349 0.6182 0.7853 0.6031 0.6396 -0.4767 0.7969 -0.4569 0.3951 -0.0378 -0.0243 0.0621 -1.459 -0.937 2.396 -0.521 -0.334 0.855 -0.487 -0.313 0.799 1 N 14 -0.2584 0.7864 0.5612 0.2726 -0.498 0.8233 0.9268 0.3656 -0.0857 -0.0271 -0.0119 0.0391 2.879 1.266 -4.145 1.027 0.452 -1.479 0.96 0.422 -1.383 2 Si 29 0.1201 -0.5111 0.8511 0.7465 0.6116 0.262 0.6544 -0.6039 -0.455 -0.0023 -0.0013 0.0036 -1.21 -0.717 1.926 -0.432 -0.256 0.687 -0.404 -0.239 0.643 3 H 1 0.4538 -0.3863 0.803 0.1096 0.9185 0.3799 0.8843 0.0844 -0.4592 -0.0031 -0.0025 0.0056 -1.679 -1.328 3.007 -0.599 -0.474 1.073 -0.56 -0.443 1.003 4 H 1 0.4591 0.6805 -0.5711 0.1572 0.5704 0.8062 0.8744 -0.4599 0.1549 -0.0053 -0.0015 0.0069 -2.848 -0.81 3.658 -1.016 -0.289 1.305 -0.95 -0.27 1.22 5 H 1 0.8336 0.0884 0.5453 -0.4678 -0.412 0.7819 -0.2938 0.9069 0.302 -0.0074 -8.0E-4 0.0082 0.781 0.089 -0.869 0.279 0.032 -0.31 0.26 0.03 -0.29 6 Si 29 0.581 0.7957 -0.1712 0.7897 -0.5001 0.3553 -0.1971 0.3416 0.9189 -0.0024 -0.0019 0.0043 -1.303 -0.988 2.291 -0.465 -0.352 0.818 -0.435 -0.329 0.764 7 H 1 0.1518 0.9044 -0.3987 0.8601 -0.3197 -0.3976 0.487 0.2826 0.8264 -0.0063 -0.0031 0.0094 -3.364 -1.664 5.028 -1.2 -0.594 1.794 -1.122 -0.555 1.677 8 H 1 0.9556 -0.2058 0.2108 0.1283 0.9349 0.331 -0.2652 -0.2893 0.9198 -0.0062 -0.0042 0.0104 -3.291 -2.239 5.53 -1.174 -0.799 1.973 -1.098 -0.747 1.845 9 H 1 -0.2494 -0.1919 0.9492 0.6128 0.7277 0.3081 0.7498 -0.6585 0.0639 -0.0076 0.0016 0.006 0.81 -0.171 -0.639 0.289 -0.061 -0.228 0.27 -0.057 -0.213 10 Si 29 0.7669 0.2149 0.6048 -0.6393 0.1729 0.7493 -0.0565 0.9612 -0.2699 -0.003 -0.0024 0.0054 -1.595 -1.274 2.869 -0.569 -0.455 1.024 -0.532 -0.425 0.957 11 H 1 0.0816 -0.0558 0.9951 0.8774 -0.4695 -0.0983 0.4727 0.8811 0.0107 -0.0051 -0.0026 0.0077 -2.704 -1.38 4.085 -0.965 -0.493 1.458 -0.902 -0.46 1.363 12 H 1 -0.3433 -0.2883 0.8939 0.9369 -0.1716 0.3045 0.0656 0.942 0.3291 -0.0023 -0.0014 0.0037 -1.239 -0.741 1.98 -0.442 -0.264 0.707 -0.413 -0.247 0.66 13 H 1 -0.0895 0.7191 0.6891 0.5561 0.6101 -0.5645 0.8263 -0.3327 0.4545 -0.1916 -0.1811 0.3728 -32.813 -31.013 63.826 -11.708 -11.066 22.775 -10.945 -10.345 21.29 14 B 11 -0.3778 0.2884 0.8798 -0.5425 0.7011 -0.4627 0.7503 0.6522 0.1084 -0.0351 0.0016 0.0335 -18.703 0.851 17.852 -6.674 0.304 6.37 -6.239 0.284 5.955 15 H 1 0.1008 0.8934 0.4378 0.9878 -0.1423 0.0631 -0.1187 -0.4262 0.8968 -0.0346 3.0E-4 0.0342 -18.437 0.17 18.267 -6.579 0.061 6.518 -6.15 0.057 6.093 16 H 1 0.8092 -0.5823 -0.0785 0.1053 0.0121 0.9944 0.578 0.8129 -0.0711 -0.0841 0.0346 0.0494 -11.283 4.647 6.635 -4.026 1.658 2.368 -3.763 1.55 2.213 17 C 13 0.4747 0.4823 0.7362 0.1834 0.7639 -0.6187 0.8608 -0.4287 -0.2742 -0.0092 -0.0034 0.0125 -4.89 -1.805 6.695 -1.745 -0.644 2.389 -1.631 -0.602 2.233 18 H 1 0.6195 0.7558 -0.2121 0.1894 0.1183 0.9747 0.7618 -0.644 -0.0699 -0.0856 -0.0833 0.1688 -11.483 -11.174 22.656 -4.097 -3.987 8.084 -3.83 -3.727 7.557 19 C 13 0.4849 0.8014 0.3501 0.8041 -0.566 0.1817 -0.3438 -0.1934 0.9189 -0.0114 1.0E-4 0.0113 -6.066 0.039 6.026 -2.164 0.014 2.15 -2.023 0.013 2.01 20 H 1 -0.2661 -0.2889 0.9196 0.2385 0.9046 0.3532 0.934 -0.3133 0.1718 -0.008 -0.0018 0.0099 -4.28 -0.986 5.265 -1.527 -0.352 1.879 -1.428 -0.329 1.756 21 H 1 0.2149 0.9526 -0.2153 -0.461 0.2933 0.8375 0.861 -0.0807 0.5022 -0.0044 -0.001 0.0054 -0.594 -0.133 0.727 -0.212 -0.047 0.259 -0.198 -0.044 0.243 22 C 13 -0.136 -0.2935 0.9462 0.5655 0.7612 0.3174 0.8134 -0.5783 -0.0624 -0.0172 -0.0121 0.0294 1.247 0.878 -2.125 0.445 0.313 -0.758 0.416 0.293 -0.709 23 O 17 -0.4092 -0.5835 0.7014 0.4545 0.5363 0.7113 0.7912 -0.6098 -0.0458 -0.0535 -0.0524 0.1059 3.872 3.789 -7.661 1.381 1.352 -2.734 1.291 1.264 -2.555 24 O 17 -0.1491 -0.2516 0.9563 -0.5571 0.8204 0.129 0.817 0.5135 0.2625 -9.0E-4 -7.0E-4 0.0017 -0.125 -0.099 0.224 -0.045 -0.035 0.08 -0.042 -0.033 0.075 25 C 13 -0.4598 0.8511 0.2534 -0.2155 -0.3838 0.8979 0.8615 0.3583 0.3599 -8.0E-4 -7.0E-4 0.0015 -0.433 -0.374 0.807 -0.155 -0.133 0.288 -0.145 -0.125 0.269 26 H 1 0.231 -0.6618 0.7132 0.7312 -0.3655 -0.576 0.6419 0.6545 0.3995 -9.0E-4 -7.0E-4 0.0016 -0.487 -0.385 0.872 -0.174 -0.137 0.311 -0.162 -0.128 0.291 27 H 1 PT17265.800S 2025-06-19T13:23:24.000 -66.30897 -66.30822 -66.29968 -19.29453 -19.23176 -14.49164 -10.41486 -10.34970 -10.30931 -10.29571 -6.84099 -5.43957 -5.43877 -5.42960 -3.78919 -3.78837 -3.78639 -3.78616 -3.78566 -3.78534 -3.77953 -3.77639 -3.77594 -1.19439 -1.09706 -0.99101 -0.87710 -0.81544 -0.70313 -0.68031 -0.67611 -0.63886 -0.63544 -0.59565 -0.59176 -0.57135 -0.56032 -0.52469 -0.51967 -0.51572 -0.49353 -0.48496 -0.47040 -0.45706 -0.45459 -0.45256 -0.44324 -0.43984 -0.43407 -0.43196 -0.42298 -0.38646 -0.38147 -0.35491 -0.35424 -0.20493 0.03423 0.04360 0.09345 0.09458 0.11435 0.11565 0.12197 0.13264 0.14203 0.15447 0.15966 0.16612 0.17455 0.17715 0.18280 0.18770 0.20822 0.21217 0.21792 0.22554 0.23762 0.25051 0.26483 0.27767 0.30207 0.32689 0.34177 0.34780 0.36595 0.36921 0.37762 0.38852 0.39691 0.40376 0.40788 0.41747 0.42116 0.43660 0.43988 0.44341 0.45293 0.46515 0.49164 0.49515 0.52428 0.53588 0.54757 0.55562 0.56932 0.57261 0.58006 0.59732 0.61304 0.61864 0.62813 0.63674 0.64245 0.65303 0.65906 0.67838 0.69502 0.70848 0.71196 0.72400 0.72692 0.72728 0.73415 0.73931 0.74641 0.75480 0.76001 0.77147 0.78120 0.78784 0.80073 0.81932 0.83867 0.84857 0.87454 0.90322 0.91607 0.92454 0.92876 0.94553 0.97160 0.98801 0.99373 0.99851 1.01067 1.01948 1.05070 1.09380 1.11255 1.12086 1.14859 1.16859 1.17016 1.20059 1.23350 1.31600 1.32143 1.33415 1.34188 1.35472 1.37554 1.37684 1.42058 1.43487 1.44732 1.46374 1.46709 1.47569 1.50335 1.53770 1.54063 1.59981 1.60727 1.62790 1.63218 1.64183 1.67534 1.68847 1.69816 1.70300 1.72635 1.73503 1.74097 1.76766 1.79327 1.79867 1.80340 1.81279 1.81596 1.82943 1.83522 1.84108 1.84953 1.85985 1.86459 1.87493 1.90825 1.92361 1.92668 1.93031 1.96861 1.97791 2.01829 2.02418 2.03279 2.04288 2.06325 2.07588 2.10801 2.14831 2.15812 2.17262 2.24138 2.26345 2.26629 2.27840 2.28361 2.29189 2.30562 2.31139 2.34150 2.39619 2.43046 2.45201 2.46726 2.47046 2.53075 2.56097 2.60109 2.62274 2.66571 2.69213 2.72316 2.73953 2.74613 2.78897 2.80331 2.81150 2.87584 2.89150 2.97505 2.99577 3.06460 3.08168 3.16571 3.21469 3.31874 3.38636 3.54817 3.75704 3.79153 -66.30885 -66.30821 -66.29965 -19.29436 -19.23113 -14.49156 -10.41497 -10.34971 -10.31017 -10.29388 -6.83487 -5.43943 -5.43876 -5.42958 -3.78898 -3.78836 -3.78632 -3.78605 -3.78565 -3.78531 -3.77955 -3.77640 -3.77592 -1.19386 -1.09598 -0.98827 -0.87474 -0.81571 -0.70186 -0.67904 -0.67240 -0.63582 -0.63253 -0.59162 -0.58359 -0.56998 -0.55961 -0.52415 -0.51769 -0.51260 -0.49275 -0.48238 -0.46333 -0.45535 -0.45351 -0.44988 -0.44252 -0.43769 -0.43339 -0.43114 -0.41932 -0.38130 -0.37856 -0.35341 -0.34750 0.01480 0.04107 0.05915 0.09501 0.10132 0.11534 0.11767 0.12532 0.13441 0.14632 0.15844 0.16489 0.17144 0.17666 0.17792 0.18875 0.19094 0.20871 0.21375 0.21842 0.22619 0.23973 0.25635 0.27397 0.28346 0.30277 0.32748 0.34385 0.34909 0.36806 0.37239 0.38199 0.39021 0.39714 0.40637 0.40844 0.41939 0.42240 0.43794 0.44157 0.44543 0.45525 0.46900 0.49540 0.50841 0.52523 0.53656 0.55358 0.56087 0.57111 0.57375 0.58343 0.59835 0.61481 0.61941 0.62880 0.63800 0.64385 0.65479 0.66070 0.67917 0.69728 0.70899 0.71443 0.72509 0.72752 0.72809 0.73689 0.74070 0.74670 0.75533 0.76222 0.77295 0.78257 0.78962 0.80648 0.82608 0.83954 0.85186 0.87532 0.90656 0.91819 0.92745 0.93082 0.94620 0.97236 0.98956 0.99579 1.00009 1.01194 1.02072 1.05245 1.09434 1.12162 1.13031 1.16242 1.16992 1.17567 1.20475 1.23527 1.31736 1.32669 1.33480 1.34470 1.36103 1.37698 1.38806 1.42639 1.43802 1.44940 1.46815 1.47075 1.48684 1.50860 1.53831 1.54835 1.59987 1.60996 1.62952 1.63588 1.64356 1.67577 1.68916 1.70006 1.70412 1.73088 1.73616 1.74182 1.76904 1.79418 1.79952 1.80450 1.81488 1.81621 1.83021 1.83639 1.84300 1.85074 1.86050 1.86796 1.87714 1.91359 1.92366 1.93462 1.93798 1.96838 1.97821 2.02278 2.02466 2.03547 2.04388 2.06376 2.07704 2.10854 2.14965 2.15994 2.17397 2.24194 2.26461 2.26736 2.27935 2.28412 2.29253 2.30540 2.31196 2.34315 2.39621 2.43599 2.45285 2.46767 2.47247 2.53182 2.56230 2.60334 2.62697 2.66744 2.69441 2.73229 2.74136 2.74623 2.79014 2.80753 2.81265 2.87685 2.89179 2.97550 2.99649 3.06460 3.08240 3.16601 3.21517 3.32024 3.38693 3.54858 3.75748 3.79215 2-A. 5.49430628e-01 -1.08718980e+00 -2.34944983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3965 -2.7634 -0.5972 3.1533 -85.6042 -91.9191 -98.0141 2.5800 -2.9349 -1.2070 6.2416 -0.0734 -6.1683 2.5800 -2.9349 -1.2070 -47.8012 -12.1560 -7.7254 -29.4304 -30.3876 -9.2648 -19.6585 -1.6455 -2.0612 -14.0650 -3458.6989 -852.4777 -668.4329 97.7265 52.7775 18.8054 -14.1741 -20.1166 -11.0882 -774.6937 -786.6947 -249.8953 5.0677 1.3413 4.6540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1260.4427243 0.760479 0. 0.750055 7.923E-9 3.087E-6 5.2987015,-0.2331743,-5.0655272,1.7547637,0.7447017,0.0344057 C01 [X(C4H17B1N1O2Si3)] -0.5013692 1.098194 -0.2857511 0.000006702 -0.000004800 -0.000001514 0.000000109 0.000000150 0.000001856 -0.000000248 -0.000000363 -0.000000340 0.000000133 -0.000000218 -0.000000415 0.000000150 0.000000165 -0.000000086 -0.000005536 0.000003805 -0.000000851 0.000000998 0.000001313 0.000000514 0.000003815 -0.000002597 -0.000000599 0.000000220 0.000000462 -0.000000379 -0.000000386 0.000000665 0.000001793 -0.000000474 -0.000000059 -0.000000017 -0.000003655 -0.000003466 -0.000003494 0.000000363 0.000000255 0.000000109 -0.000000661 0.000003671 0.000002216 -0.000000010 -0.000000558 -0.000000156 -0.000001492 0.000001681 0.000000299 0.000006295 -0.000015372 -0.000002564 -0.000001466 0.000002099 -0.000000783 -0.000002834 0.000006285 0.000004534 -0.000000277 -0.000000299 -0.000000022 -0.000004377 0.000000879 0.000000868 0.000001114 0.000004713 -0.000009373 -0.000001894 -0.000000467 -0.000000823 0.000002876 0.000001318 0.000009129 0.000000596 0.000000317 -0.000000564 -0.000000245 0.000000191 0.000000080 0.000000014 0.000000328 0.000000452 0.000000171 -0.000000100 0.000000132 189.11579999999998 AuxInfo=1/0/N:17,25,19,22,24,23;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3,4.3,5.1;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s17;s19;s17;s19;s22;s22;s23;s25;s25;s25;/rC:-1.8669,.2563,.272;-3.6452,.5231,.5217;-4.0979,1.6086,-.3983;-4.3312,-.745,.1763;-3.8443,.9262,1.9334;-1.4462,-.6947,-1.2312;-2.1513,.0155,-2.3476;.0177,-.6257,-1.4251;-2.0063,-2.0618,-1.1242;-.8473,1.7401,.5003;-1.323,2.4069,1.7376;.5733,1.3346,.5767;-1.0813,2.6185,-.6807;-1.4128,-.7778,1.4224;-2.2141,-1.6731,1.5975;-.8298,-.2394,2.3412;1.2413,-2.0503,1.01;.8298,-2.4504,1.9368;2.1895,-1.0993,1.0123;2.5511,-.6448,1.9369;.9235,-2.5097,.071;2.7511,-.5865,-.2492;3.6565,.3811,-.0268;2.4495,-.9497,-1.3636;4.2577,.9495,-1.1743;4.7956,.1874,-1.7572;3.5026,1.4115,-1.8278;4.9584,1.7102,-.8116; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 78 C1[X(C4H17BNO2Si3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.11579999999998 AuxInfo=1/0/N:17,25,19,22,24,23;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3,4.3,5.1;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s17;s19;s17;s19;s22;s22;s23;s25;s25;s25;/rC:-1.8669,.2563,.272;-3.6452,.5231,.5217;-4.0979,1.6086,-.3983;-4.3312,-.745,.1763;-3.8443,.9262,1.9334;-1.4462,-.6947,-1.2312;-2.1513,.0155,-2.3476;.0177,-.6257,-1.4251;-2.0063,-2.0618,-1.1242;-.8473,1.7401,.5003;-1.323,2.4069,1.7376;.5733,1.3346,.5767;-1.0813,2.6185,-.6807;-1.4128,-.7778,1.4224;-2.2141,-1.6731,1.5975;-.8298,-.2394,2.3412;1.2413,-2.0503,1.01;.8298,-2.4504,1.9368;2.1895,-1.0993,1.0123;2.5511,-.6448,1.9369;.9235,-2.5097,.071;2.7511,-.5865,-.2492;3.6565,.3811,-.0268;2.4495,-.9497,-1.3636;4.2577,.9495,-1.1743;4.7956,.1874,-1.7572;3.5026,1.4115,-1.8278;4.9584,1.7102,-.8116; 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 14 28 1 1 1 28 1 1 1 28 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 14.0030740 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 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 2 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 4.5500000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 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 /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NSiH3_BH2_TS_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 1 1 1 1 2 2 2 6 6 6 8 10 10 10 12 14 14 17 17 17 19 19 22 22 23 25 25 25 2 6 10 14 3 4 5 7 8 9 21 11 12 13 24 15 16 18 19 21 20 22 23 24 25 26 27 28 1.8155 1.8278 1.8148 1.6121 1.4933 1.4825 1.4816 1.4992 1.4783 1.4813 2.5707 1.4838 1.4793 1.4903 3.536 1.2143 1.2141 1.0901 1.343 1.0926 1.0919 1.473 1.3437 1.2103 1.4147 1.1 1.1003 1.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 6 1 1 1 11 11 12 10 1 1 15 18 18 19 17 17 20 8 19 19 23 22 12 23 23 23 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 8 10 10 10 10 10 10 12 14 14 14 17 17 17 19 19 19 21 22 22 22 23 24 25 25 25 25 25 25 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 21 11 12 13 12 13 13 24 15 16 16 19 21 21 20 22 22 17 23 24 24 25 22 26 27 28 27 28 28 114.5229 114.3846 105.786 113.5477 100.8551 106.0456 108.6039 107.1855 107.6197 109.7503 110.397 113.1192 104.9321 108.1494 109.4903 110.242 108.2496 115.2791 103.7941 106.9877 108.7756 107.0972 112.8303 110.2167 110.6908 131.1708 112.9524 113.0111 122.3214 121.667 117.8107 120.3039 122.0086 120.9449 117.0056 107.129 111.4595 126.093 122.44 116.1963 55.467 111.0545 111.0303 106.3876 108.1639 110.0945 110.1173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 10 1 7 9 6 1 11 13 10 18 18 21 21 18 19 17 17 20 20 19 24 19 23 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 8 10 10 10 12 17 17 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 21 12 12 12 24 19 19 19 19 21 21 22 22 22 22 23 23 24 24 25 25 25 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 15 16 15 16 21 21 21 17 24 24 24 22 20 22 20 22 8 8 23 24 23 24 25 25 12 12 26 27 28 -77.1897 41.3208 163.289 56.3558 174.8663 -63.1655 172.6844 -68.8051 53.1631 52.5277 170.189 -63.4607 -81.4066 36.2548 162.6051 165.6033 -76.7353 49.615 45.0472 167.2123 -73.1177 179.0467 -58.7882 60.8818 -71.1313 51.0339 170.7038 41.4661 -102.6975 -78.0978 137.7386 163.3192 19.1555 84.372 -161.4296 -38.5233 -97.7235 44.1911 162.7415 -73.2168 -158.7141 -3.4607 178.934 -177.9726 4.4221 125.7055 -59.5749 178.3581 -0.6629 0.6372 -178.3838 -179.7862 -0.7236 80.1877 -98.7326 -60.2295 60.1602 179.9724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01505 0.00058 0.00148 0.00224 0.00246 0.00292 0.00311 0.00347 0.00530 0.01043 0.01226 0.01449 0.01536 0.01890 0.02081 0.02147 0.02252 0.02393 0.02907 0.03210 0.03704 0.03806 0.04053 0.04168 0.04376 0.04523 0.04810 0.05035 0.05974 0.06228 0.07490 0.08170 0.08205 0.08458 0.08642 0.09208 0.09589 0.10152 0.10546 0.11075 0.11355 0.11859 0.12430 0.12809 0.13330 0.14134 0.15455 0.18066 0.18340 0.18667 0.18821 0.18912 0.18960 0.19013 0.19131 0.19194 0.19254 0.19322 0.19637 0.20001 0.20643 0.21355 0.23060 0.23431 0.23722 0.25851 0.28074 0.34299 0.34451 0.35478 0.36396 0.36657 0.37298 0.37999 0.39756 0.48745 0.59477 0.88198 A19 D41 D46 D31 D29 1 0.48738 -0.27718 -0.25796 -0.21347 -0.19225 D23 D42 D33 D22 D24 Angle between quadratic step and forces= 76.00 degrees. 1 2 0.00091535 0.00000026 0.00000012 0.00000002 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 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 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 3.43073 3.45408 3.42955 3.04639 2.82187 2.80154 2.79973 2.83314 2.79353 2.79924 4.85783 2.80407 2.79541 2.81635 6.68207 2.29464 2.29428 2.06004 2.53790 2.06470 2.06332 2.78351 2.53921 2.28721 2.67331 2.07871 2.07933 2.07113 1.99880 1.99639 1.84631 1.98178 1.76025 1.85085 1.89549 1.87074 1.87832 1.91550 1.92679 1.97430 1.83141 1.88756 1.91097 1.92409 1.88931 2.01200 1.81155 1.86729 1.89849 1.86920 1.96926 1.92364 1.93192 2.28936 1.97139 1.97242 2.13491 2.12349 2.05618 2.09970 2.12945 2.11089 2.04213 1.86975 1.94534 2.20074 2.13698 2.02801 0.96808 1.93827 1.93784 1.85681 1.88782 1.92151 1.92191 -1.34721 0.72118 2.84993 0.98359 3.05199 -1.10245 3.01391 -1.20088 0.92787 0.91678 2.97036 -1.10760 -1.42081 0.63277 2.83799 2.89032 -1.33928 0.86595 0.78622 2.91841 -1.27614 3.12495 -1.02605 1.06259 -1.24147 0.89071 2.97934 0.72372 -1.79241 -1.36306 2.40399 2.85046 0.33433 1.47257 -2.81748 -0.67236 -1.70560 0.77128 2.84038 -1.27787 -2.77008 -0.06040 3.12299 -3.10621 0.07718 2.19397 -1.03978 3.11294 -0.01157 0.01112 -3.11338 -3.13786 -0.01263 1.39954 -1.72321 -1.05120 1.04999 3.14111 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00003 0.00000 -0.00067 -0.00000 -0.00003 0.00000 -0.00324 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00006 -0.00016 0.00000 0.00025 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00003 -0.00011 0.00004 0.00006 -0.00007 0.00051 0.00002 -0.00004 0.00000 0.00004 -0.00000 -0.00002 0.00036 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00049 0.00001 -0.00001 -0.00001 -0.00000 -0.00009 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00019 0.00017 0.00022 0.00011 0.00009 0.00014 0.00000 -0.00003 0.00002 0.00028 0.00037 0.00023 0.00039 0.00047 0.00034 0.00023 0.00031 0.00018 -0.00005 -0.00002 -0.00006 -0.00014 -0.00011 -0.00015 0.00016 0.00020 0.00016 0.00028 0.00035 0.00026 0.00033 0.00014 0.00021 -0.00055 -0.00046 -0.00039 0.00068 0.00013 0.00015 0.00016 0.00026 0.00001 0.00013 -0.00012 0.00000 0.00005 0.00018 -0.00035 -0.00031 -0.00023 -0.00020 0.00003 -0.00000 0.00068 0.00072 0.00023 0.00023 0.00022 0.00003 -0.00004 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00003 0.00000 -0.00067 -0.00000 -0.00003 0.00000 -0.00324 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00006 -0.00016 0.00000 0.00025 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00003 -0.00011 0.00004 0.00006 -0.00007 0.00051 0.00002 -0.00004 0.00000 0.00004 -0.00000 -0.00002 0.00036 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00049 0.00001 -0.00001 -0.00001 -0.00000 -0.00009 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00019 0.00017 0.00022 0.00011 0.00009 0.00014 0.00000 -0.00003 0.00002 0.00028 0.00037 0.00023 0.00039 0.00047 0.00034 0.00023 0.00031 0.00018 -0.00005 -0.00002 -0.00006 -0.00014 -0.00011 -0.00015 0.00016 0.00020 0.00016 0.00028 0.00035 0.00026 0.00033 0.00014 0.00021 -0.00055 -0.00046 -0.00039 0.00068 0.00013 0.00015 0.00016 0.00026 0.00001 0.00013 -0.00012 0.00000 0.00005 0.00018 -0.00035 -0.00031 -0.00023 -0.00020 0.00003 -0.00000 0.00068 0.00072 0.00023 0.00023 0.00022 3.43076 3.45405 3.42955 3.04640 2.82189 2.80154 2.79973 2.83312 2.79356 2.79924 4.85715 2.80406 2.79538 2.81635 6.67883 2.29464 2.29428 2.06004 2.53792 2.06469 2.06331 2.78351 2.53921 2.28721 2.67331 2.07870 2.07933 2.07113 1.99878 1.99633 1.84616 1.98179 1.76050 1.85086 1.89548 1.87075 1.87832 1.91548 1.92678 1.97434 1.83146 1.88759 1.91086 1.92413 1.88938 2.01193 1.81206 1.86731 1.89845 1.86920 1.96929 1.92364 1.93190 2.28972 1.97137 1.97238 2.13492 2.12347 2.05617 2.09974 2.12944 2.11089 2.04214 1.87024 1.94535 2.20073 2.13698 2.02800 0.96800 1.93827 1.93784 1.85681 1.88782 1.92152 1.92190 -1.34702 0.72135 2.85015 0.98371 3.05208 -1.10231 3.01391 -1.20090 0.92790 0.91706 2.97072 -1.10737 -1.42043 0.63324 2.83833 2.89055 -1.33897 0.86613 0.78617 2.91839 -1.27620 3.12482 -1.02615 1.06244 -1.24131 0.89091 2.97950 0.72400 -1.79206 -1.36280 2.40432 2.85060 0.33454 1.47202 -2.81794 -0.67275 -1.70491 0.77141 2.84053 -1.27771 -2.76982 -0.06039 3.12312 -3.10633 0.07718 2.19403 -1.03960 3.11258 -0.01188 0.01089 -3.11358 -3.13783 -0.01263 1.40022 -1.72249 -1.05097 1.05022 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002627 0.000915 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.271795e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 262 A 251 A 251 430 262 56 55 913.7371033471 28 28 28 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 -0.0208814771 0.000000 1.815466 0.000000 2.693605 1.493271 0.000000 2.661620 1.482512 2.433902 0.000000 2.668192 1.481554 2.442740 2.473393 0.000000 1.827821 3.064548 3.609741 3.210399 4.288731 0.000000 2.645913 3.274489 3.182230 3.420515 4.692799 1.499232 0.000000 2.685061 4.304247 4.794190 4.635848 5.348160 1.478273 2.442660 0.000000 2.709593 3.475073 4.286353 2.971482 4.653489 1.481295 2.415131 2.499941 0.000000 1.814839 3.051249 3.375126 4.291650 3.420271 3.047146 3.575610 3.170531 4.293799 0.000000 2.658764 3.227950 3.591600 4.628284 2.930425 4.295199 4.805534 4.582188 5.350273 1.483849 0.000000 2.685153 4.296167 4.779710 5.342128 4.639191 3.385948 4.208846 2.856288 4.591571 1.479268 2.468478 0.000000 2.665546 3.522837 3.193667 4.754908 4.163090 3.378390 3.270923 3.505265 4.791410 1.490349 2.439545 2.442801 0.000000 1.612078 2.736253 4.027363 3.173468 3.012841 2.655102 3.922623 3.190170 2.913024 2.740394 3.201475 3.020168 4.008440 0.000000 2.366424 2.833455 4.278038 2.713534 3.086589 3.090113 4.291726 3.900512 2.757104 3.836955 4.178512 4.225823 4.989148 1.214270 0.000000 2.367057 3.437768 4.647653 4.147539 3.257615 3.653721 4.878111 3.879761 4.088294 2.703300 2.758694 2.749469 4.166903 1.214080 2.127177 0.000000 3.940307 5.544260 6.624073 5.783731 5.964572 3.752816 5.201023 3.075132 3.886144 4.357699 5.193450 3.477299 5.481916 2.972131 3.525249 3.056350 0.000000 4.167685 5.556009 6.797808 5.713411 5.766165 4.277728 5.772612 3.910395 4.190938 4.736723 5.316712 4.030104 6.016453 2.844517 3.159816 2.793993 1.090128 0.000000 4.340533 6.075920 6.989587 6.583616 6.431030 4.291355 5.601271 3.298796 4.805877 4.188856 5.015685 2.953925 5.233247 3.639782 4.479258 3.409091 1.342999 2.128194 0.000000 4.806533 6.462275 7.398691 7.104625 6.585544 5.100793 6.395722 4.209695 5.669967 4.393260 4.935719 3.111262 5.540378 3.999346 4.886712 3.429078 2.133140 2.494661 1.091859 0.000000 3.934134 5.502194 6.511167 5.544102 6.164939 3.256637 4.656237 2.570650 3.195815 4.623964 5.656617 3.893183 5.557270 3.206871 3.588158 3.658214 1.092590 1.869095 2.116177 3.099775 0.000000 4.723167 6.537495 7.193771 7.096842 7.109990 4.312045 5.366517 2.975904 5.057240 4.350144 5.432006 3.019268 5.014640 4.490954 5.407817 4.433287 2.451066 3.456022 1.472972 2.195990 2.672295 0.000000 5.532898 7.323666 7.859749 8.069215 7.771844 5.352144 6.264979 4.026130 6.264175 4.733795 5.657962 3.283250 5.280215 5.398201 6.428241 5.110756 3.580507 4.456874 2.328803 2.475999 3.979387 1.343692 0.000000 4.770839 6.547445 7.095431 6.956316 7.348565 3.906258 4.802804 2.454055 4.598742 4.645245 5.925908 3.535998 5.066134 4.765312 5.571405 4.998443 2.881841 3.970916 2.394798 3.316157 2.611523 1.210342 2.239467 0.000000 6.331101 8.094068 8.417372 8.857961 8.677569 5.936377 6.582062 4.530066 6.950425 5.430459 6.461211 4.097466 5.615528 6.471476 7.512986 6.297235 4.782119 5.743604 3.640887 3.890226 4.963205 2.342010 1.414652 2.629186 0.000000 6.964984 8.749460 9.108254 9.375758 9.424109 6.325672 6.974005 4.857921 7.192045 6.272894 7.387638 4.958955 6.450381 7.041629 7.990682 6.973127 5.029656 6.027531 4.014622 4.401896 5.060544 2.655715 2.080707 2.636675 1.100004 0.000000 5.880070 7.576321 7.736249 8.368651 8.267943 5.411294 5.846785 4.056684 6.550351 4.944640 6.081904 3.790607 4.876985 6.286277 7.343586 6.235095 5.015074 6.019205 4.011813 4.393985 5.062891 2.655017 2.080667 2.626796 1.100334 1.781958 0.000000 7.062112 8.786913 9.066343 9.659215 9.254066 6.854089 7.468541 5.499403 7.926762 5.952177 6.814741 4.615012 6.109098 7.195322 8.288291 6.873519 5.592545 6.473798 4.345856 4.346886 5.904801 3.234716 2.019236 3.697937 1.095995 1.799897 1.800418 0.000000 C4H17BNO2Si3(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 0 189.11579999999998 AuxInfo=1/0/N:17,25,19,22,24,23;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3,4.3,5.1;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s17;s19;s17;s19;s22;s22;s23;s25;s25;s25;/rC:1.9403,-.0971,.0387;3.7516,-.2142,.0779;4.1733,-1.3633,-.7774;4.2845,1.0502,-.4836;4.156,-.4419,1.4848;1.261,.6484,-1.4856;1.8776,-.1337,-2.6062;-.2052,.46,-1.4766;1.7175,2.0534,-1.5945;1.0804,-1.611,.5509;1.7582,-2.1011,1.7765;-.3479,-1.2958,.7718;1.2368,-2.5989,-.5541;1.5499,1.0268,1.1265;2.2915,1.9879,1.1014;1.1308,.5571,2.1646;-1.2292,2.0638,.9391;-.7398,2.5923,1.7574;-2.0896,1.0575,1.1642;-2.2959,.6866,2.1702;-1.0684,2.4351,-.0758;-2.7597,.3698,.0473;-3.5492,-.6254,.4854;-2.6288,.6249,-1.1286;-4.2398,-1.3582,-.5082;-4.9057,-.7042,-1.0903;-3.5365,-1.8389,-1.2046;-4.8263,-2.1186,.02; 1.2079221 0.3256236 0.3113136 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= 261 261 261 261 261 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -1260.44272426185 -1260.44272426 1 0.7605 1.253538232961e+03 -4.806195083957e+03 1.378497904864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572719944 LenY= 1572650859 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. 0.7605 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8443 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.49D-14 1.15D-09 XBig12= 1.74D+02 6.94D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.49D-14 1.15D-09 XBig12= 1.17D+01 7.15D-01. 84 vectors produced by pass 2 Test12= 2.49D-14 1.15D-09 XBig12= 3.54D-01 1.32D-01. 84 vectors produced by pass 3 Test12= 2.49D-14 1.15D-09 XBig12= 6.29D-03 1.00D-02. 84 vectors produced by pass 4 Test12= 2.49D-14 1.15D-09 XBig12= 8.20D-05 1.12D-03. 84 vectors produced by pass 5 Test12= 2.49D-14 1.15D-09 XBig12= 8.13D-07 6.53D-05. 84 vectors produced by pass 6 Test12= 2.49D-14 1.15D-09 XBig12= 7.70D-09 7.72D-06. 41 vectors produced by pass 7 Test12= 2.49D-14 1.15D-09 XBig12= 6.49D-11 5.68D-07. 3 vectors produced by pass 8 Test12= 2.49D-14 1.15D-09 XBig12= 5.60D-13 5.10D-08. 3 vectors produced by pass 9 Test12= 2.49D-14 1.15D-09 XBig12= 4.80D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 635 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.273 5.902 137.288 -0.747 3.814 134.347 169.535 10.537 148.958 -1.864 1.217 153.037 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 N Si H H H Si H H H Si H H H B H H C H C H H C O O C H H H 14 29 1 1 1 29 1 1 1 29 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.00995 0.04419 0.00639 0.00040 0.00027 0.01875 0.00628 0.00013 0.00319 0.00236 -0.00000 0.00013 -0.00026 0.15543 -0.00644 -0.00673 0.00174 0.00249 0.02636 -0.00212 0.00247 -0.00844 0.00125 0.00948 -0.00047 0.00024 0.00022 0.00000 3.21507 -39.27719 28.57321 1.78288 1.19168 -16.66150 28.06446 0.57979 14.27498 -2.09632 -0.01981 0.58129 -1.18203 222.94826 -28.77526 -30.08013 1.95827 11.12916 29.62878 -9.46948 11.03649 -9.49138 -0.75833 -5.74748 -0.53060 1.05355 0.98395 0.00954 1.14722 -14.01508 10.19563 0.63618 0.42522 -5.94524 10.01410 0.20688 5.09367 -0.74802 -0.00707 0.20742 -0.42178 79.55348 -10.26773 -10.73334 0.69876 3.97116 10.57229 -3.37894 3.93810 -3.38676 -0.27059 -2.05084 -0.18933 0.37593 0.35110 0.00340 1.07243 -13.10146 9.53100 0.59470 0.39750 -5.55768 9.36129 0.19340 4.76162 -0.69926 -0.00661 0.19390 -0.39428 74.36753 -9.59839 -10.03365 0.65321 3.71229 9.88310 -3.15868 3.68138 -3.16598 -0.25295 -1.91715 -0.17699 0.35143 0.32821 0.00318 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 0.030569 0.030865 0.000765 0.003730 0.004079 -0.004589 -0.001812 -0.000217 -0.004973 0.003516 -0.002717 -0.000315 -0.001477 0.196989 0.014302 0.000442 -0.038149 0.007118 0.062159 -0.001291 0.007935 0.003602 0.015229 0.046499 0.000865 0.000918 0.000239 0.000545 -0.011422 -0.014517 0.000222 -0.002530 -0.001516 0.006541 -0.001509 -0.004724 -0.003061 0.003184 0.004758 0.005358 0.003059 -0.125275 0.012099 -0.021356 0.004173 -0.001800 0.019980 -0.006855 -0.001213 -0.004069 0.001306 0.006096 -0.000114 -0.000497 0.000204 0.000090 -0.019148 -0.016347 -0.000987 -0.001200 -0.002563 -0.001952 0.003321 0.004941 0.008034 -0.006700 -0.002042 -0.005043 -0.001583 -0.071714 -0.026401 0.020914 0.033976 -0.005319 -0.082140 0.008146 -0.006723 0.000467 -0.016534 -0.052595 -0.000751 -0.000421 -0.000443 -0.000635 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 -0.031175 0.020375 -0.001901 0.000721 -0.004560 -0.002887 -0.000687 0.001288 0.001505 -0.002621 -0.000520 0.004278 0.000222 -0.151582 0.019584 -0.001424 0.062894 -0.007203 -0.124765 -0.003701 -0.003903 -0.001150 -0.019724 -0.076622 0.001001 0.000727 0.001019 0.000903 0.027580 -0.001845 -0.001570 -0.003539 0.002136 -0.003767 -0.001054 0.005241 -0.003948 0.002400 -0.000161 -0.000150 0.000397 0.208667 0.014773 -0.005149 0.006936 -0.005781 -0.013113 -0.005487 0.003391 0.002930 -0.001452 -0.005401 0.000544 0.000699 0.000573 0.000209 -0.022171 -0.008309 0.001763 -0.000111 0.000888 0.002159 0.002010 0.004078 -0.003789 0.001498 -0.002093 0.000234 0.001821 -0.088953 -0.007047 -0.026605 -0.006286 -0.000181 0.011710 -0.005205 0.001010 0.000446 0.002914 0.004883 0.000372 0.000261 0.000706 0.000184 -0.0349 0.6182 0.7853 0.6031 0.6396 -0.4767 0.7969 -0.4569 0.3951 -0.0378 -0.0243 0.0621 -1.459 -0.937 2.396 -0.521 -0.334 0.855 -0.487 -0.313 0.799 1 N 14 -0.2584 0.7864 0.5612 0.2726 -0.498 0.8233 0.9268 0.3656 -0.0857 -0.0271 -0.0119 0.0391 2.879 1.266 -4.145 1.027 0.452 -1.479 0.96 0.422 -1.383 2 Si 29 0.1201 -0.5111 0.8511 0.7465 0.6116 0.262 0.6544 -0.6039 -0.455 -0.0023 -0.0013 0.0036 -1.21 -0.717 1.926 -0.432 -0.256 0.687 -0.404 -0.239 0.643 3 H 1 0.4538 -0.3863 0.803 0.1096 0.9185 0.3799 0.8843 0.0844 -0.4592 -0.0031 -0.0025 0.0056 -1.679 -1.328 3.007 -0.599 -0.474 1.073 -0.56 -0.443 1.003 4 H 1 0.4591 0.6805 -0.5711 0.1572 0.5704 0.8062 0.8744 -0.4599 0.1549 -0.0053 -0.0015 0.0069 -2.848 -0.81 3.658 -1.016 -0.289 1.305 -0.95 -0.27 1.22 5 H 1 0.8336 0.0884 0.5453 -0.4678 -0.412 0.7819 -0.2938 0.9069 0.302 -0.0074 -8.0E-4 0.0082 0.781 0.089 -0.869 0.279 0.032 -0.31 0.26 0.03 -0.29 6 Si 29 0.581 0.7957 -0.1712 0.7897 -0.5001 0.3553 -0.1971 0.3416 0.9189 -0.0024 -0.0019 0.0043 -1.303 -0.988 2.291 -0.465 -0.352 0.818 -0.435 -0.329 0.764 7 H 1 0.1518 0.9044 -0.3987 0.8601 -0.3197 -0.3976 0.487 0.2826 0.8264 -0.0063 -0.0031 0.0094 -3.364 -1.664 5.028 -1.2 -0.594 1.794 -1.122 -0.555 1.677 8 H 1 0.9556 -0.2058 0.2108 0.1283 0.9349 0.331 -0.2652 -0.2893 0.9198 -0.0062 -0.0042 0.0104 -3.291 -2.239 5.53 -1.174 -0.799 1.973 -1.098 -0.747 1.845 9 H 1 -0.2494 -0.1919 0.9492 0.6128 0.7277 0.3081 0.7498 -0.6585 0.0639 -0.0076 0.0016 0.006 0.81 -0.171 -0.639 0.289 -0.061 -0.228 0.27 -0.057 -0.213 10 Si 29 0.7669 0.2149 0.6048 -0.6393 0.1729 0.7493 -0.0565 0.9612 -0.2699 -0.003 -0.0024 0.0054 -1.595 -1.274 2.869 -0.569 -0.455 1.024 -0.532 -0.425 0.957 11 H 1 0.0816 -0.0558 0.9951 0.8774 -0.4695 -0.0983 0.4727 0.8811 0.0107 -0.0051 -0.0026 0.0077 -2.704 -1.38 4.085 -0.965 -0.493 1.458 -0.902 -0.46 1.363 12 H 1 -0.3433 -0.2883 0.8939 0.9369 -0.1716 0.3045 0.0656 0.942 0.3291 -0.0023 -0.0014 0.0037 -1.239 -0.741 1.98 -0.442 -0.264 0.707 -0.413 -0.247 0.66 13 H 1 -0.0895 0.7191 0.6891 0.5561 0.6101 -0.5645 0.8263 -0.3327 0.4545 -0.1916 -0.1811 0.3728 -32.813 -31.013 63.826 -11.708 -11.066 22.775 -10.945 -10.345 21.29 14 B 11 -0.3778 0.2884 0.8798 -0.5425 0.7011 -0.4627 0.7503 0.6522 0.1084 -0.0351 0.0016 0.0335 -18.703 0.851 17.852 -6.674 0.304 6.37 -6.239 0.284 5.955 15 H 1 0.1008 0.8934 0.4378 0.9878 -0.1423 0.0631 -0.1187 -0.4261 0.8968 -0.0346 3.0E-4 0.0342 -18.437 0.17 18.267 -6.579 0.061 6.518 -6.15 0.057 6.093 16 H 1 0.8092 -0.5823 -0.0785 0.1053 0.0121 0.9944 0.578 0.8129 -0.0711 -0.0841 0.0346 0.0494 -11.283 4.647 6.635 -4.026 1.658 2.368 -3.763 1.55 2.213 17 C 13 0.4747 0.4823 0.7362 0.1834 0.7639 -0.6187 0.8608 -0.4287 -0.2742 -0.0092 -0.0034 0.0125 -4.89 -1.805 6.695 -1.745 -0.644 2.389 -1.631 -0.602 2.233 18 H 1 0.6195 0.7558 -0.2121 0.1894 0.1183 0.9747 0.7618 -0.644 -0.0699 -0.0856 -0.0833 0.1688 -11.483 -11.174 22.656 -4.097 -3.987 8.084 -3.83 -3.727 7.557 19 C 13 0.4849 0.8014 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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 -86.6362 23.0770 28.4364 54.6786 73.6734 75.2169 128.9122 139.6318 163.4153 170.1131 187.9807 201.8143 202.2390 223.1933 232.1181 242.8504 264.4539 275.2788 326.4441 351.0179 472.8255 485.2544 561.9178 618.1693 625.2142 638.8794 646.0634 666.0425 672.1807 685.6531 702.7181 810.7566 834.4766 848.5834 875.7997 892.7549 914.1890 924.7320 934.2097 937.9537 941.3267 952.8576 955.9887 961.8425 973.0209 989.5292 993.0515 1016.8326 1075.4922 1094.0236 1181.2261 1184.4663 1212.2826 1255.4989 1335.7222 1417.6021 1467.9792 1473.6663 1489.4901 1672.7473 1837.2985 2239.5684 2259.4634 2272.3309 2276.4359 2280.9746 2284.3303 2293.7451 2304.1481 2310.0719 2518.0763 2623.2660 3057.8565 3153.2340 3184.7080 3195.6119 3223.4286 3297.7829 4.3978 4.6923 4.9771 4.7769 4.9770 4.0720 1.1797 2.6733 1.6766 2.0711 1.8595 2.0078 2.5367 2.1647 2.6881 2.1901 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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)|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) 0 2-A -1260.4427243 0.760479 0. 0.750055 2.906E-9 3.086E-6 0.2013214 0.2185098 -1260.2242145 -1260.2232703 -1260.2880359 5.2987,-0.2331725,-5.0655274,1.754764,0.7447006,0.0344036 C01 [X(C4H17B1N1O2Si3)] -0.5013687 1.0981935 -0.285751 -1.4400814 -0.038745 -0.082856 0.3266378 -1.3191176 0.0336257 -0.2187654 -0.0165722 -1.1239407 2.0228255 -0.22592 -0.1232572 -0.2374125 0.9084859 0.0125665 0.058031 -0.0440682 0.8493325 -0.4218064 0.0854167 -0.015068 0.0889069 -0.2453122 0.027567 -0.0892044 0.0585811 -0.2023502 -0.2878791 0.0112763 0.0147242 -0.0077429 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-0.2566421 -0.1230674 0.0239533 -0.0841115 -0.1615601 0.066128 -0.0074701 0.0521144 -0.1031803 -0.0471968 -0.0732428 -0.0484942 -0.0353463 -0.1803613 -0.0797207 -0.0624679 -0.0113671 -0.243379 1.2255971 -0.1156492 -0.1667673 0.272042 -0.0474306 -0.0575523 0.0206709 0.0314828 -0.0228694 0.0050239 -0.0193534 0.0197317 0.0605504 0.0521593 0.0038752 0.0337871 0.0252698 0.0181532 -1.1983295 0.0992426 0.2625419 -0.7172762 -0.1770846 0.3219563 0.5698311 0.1135454 -0.1932666 0.0979715 -0.0544227 -0.0136016 -0.0778043 0.0815606 -0.0452946 -0.0031381 -0.0298067 -0.0118595 0.0200852 -0.0166306 0.0099518 0.0377459 0.0699124 -0.025993 -0.0570185 -0.0359652 0.0136216 1.6491806 0.6768871 -0.2503454 1.2300654 1.0774895 -0.2158036 -0.8369596 0.1198848 1.2927649 -1.3673487 -0.5915408 0.2577436 -1.0853816 -0.9064825 0.2463303 0.2731093 0.1182875 -0.6487363 -0.6647351 -0.155459 0.0231099 -0.143048 -0.5439468 -0.0393356 0.2674171 -0.1948858 -1.0213628 0.5911456 0.1663112 -0.1784862 0.2977597 0.4259405 -0.1682928 -0.4353656 -0.2321099 0.5121061 -0.0106639 0.0054038 0.0472472 0.0629408 -0.0399991 -0.051256 0.1316789 0.0277966 -0.0091646 -0.0571989 0.059399 -0.0647384 -0.0070085 0.0105416 0.0426344 0.0554515 0.0912974 -0.021869 -0.0291908 -0.0906529 0.0040893 -0.1214268 -0.0181797 -0.0016887 -0.0327749 -0.0436297 0.0288889 199.7531012|0.2108747|135.9320332|-8.281567|-4.08959|136.2220275 0.000006694 -0.000004792 -0.000001510 0.000000128 0.000000153 0.000001852 -0.000000250 -0.000000369 -0.000000334 0.000000136 -0.000000210 -0.000000413 0.000000151 0.000000162 -0.000000097 -0.000005546 0.000003814 -0.000000822 0.000001000 0.000001311 0.000000513 0.000003813 -0.000002598 -0.000000602 0.000000223 0.000000466 -0.000000383 -0.000000412 0.000000648 0.000001790 -0.000000470 -0.000000058 -0.000000022 -0.000003653 -0.000003466 -0.000003493 0.000000367 0.000000255 0.000000111 -0.000000667 0.000003675 0.000002201 0.000000000 -0.000000555 -0.000000157 -0.000001497 0.000001678 0.000000299 0.000006299 -0.000015391 -0.000002558 -0.000001457 0.000002108 -0.000000797 -0.000002858 0.000006258 0.000004527 -0.000000268 -0.000000288 -0.000000001 -0.000004376 0.000000887 0.000000880 0.000001106 0.000004720 -0.000009362 -0.000001886 -0.000000467 -0.000000803 0.000002873 0.000001308 0.000009102 0.000000608 0.000000338 -0.000000597 -0.000000244 0.000000187 0.000000082 0.000000016 0.000000326 0.000000459 0.000000171 -0.000000099 0.000000135 189.11579999999998 AuxInfo=1/0/N:17,25,19,22,24,23;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3,4.3,5.1;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s17;s19;s17;s19;s22;s22;s23;s25;s25;s25;/rC:-1.8669,.2563,.272;-3.6452,.5231,.5217;-4.0979,1.6086,-.3983;-4.3312,-.745,.1763;-3.8443,.9262,1.9334;-1.4462,-.6947,-1.2312;-2.1513,.0155,-2.3476;.0177,-.6257,-1.4251;-2.0063,-2.0618,-1.1242;-.8473,1.7401,.5003;-1.323,2.4069,1.7376;.5733,1.3346,.5767;-1.0813,2.6185,-.6807;-1.4128,-.7778,1.4224;-2.2141,-1.6731,1.5975;-.8298,-.2394,2.3412;1.2413,-2.0503,1.01;.8298,-2.4504,1.9368;2.1895,-1.0993,1.0123;2.5511,-.6448,1.9369;.9235,-2.5097,.071;2.7511,-.5865,-.2492;3.6565,.3811,-.0268;2.4495,-.9497,-1.3636;4.2577,.9495,-1.1743;4.7956,.1874,-1.7572;3.5026,1.4115,-1.8278;4.9584,1.7102,-.8116; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C4H17BNO2Si3)] 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 0 189.11579999999998 AuxInfo=1/0/N:17,25,19,22,24,23;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3,4.3,5.1;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s17;s19;s17;s19;s22;s22;s23;s25;s25;s25;/rC:-1.8669,.2563,.272;-3.6452,.5231,.5217;-4.0979,1.6086,-.3983;-4.3312,-.745,.1763;-3.8443,.9262,1.9334;-1.4462,-.6947,-1.2312;-2.1513,.0155,-2.3476;.0177,-.6257,-1.4251;-2.0063,-2.0618,-1.1242;-.8473,1.7401,.5003;-1.323,2.4069,1.7376;.5733,1.3346,.5767;-1.0813,2.6185,-.6807;-1.4128,-.7778,1.4224;-2.2141,-1.6731,1.5975;-.8298,-.2394,2.3412;1.2413,-2.0503,1.01;.8298,-2.4504,1.9368;2.1895,-1.0993,1.0123;2.5511,-.6448,1.9369;.9235,-2.5097,.071;2.7511,-.5865,-.2492;3.6565,.3811,-.0268;2.4495,-.9497,-1.3636;4.2577,.9495,-1.1743;4.7956,.1874,-1.7572;3.5026,1.4115,-1.8278;4.9584,1.7102,-.8116; chk=NSiH3_BH2_TS_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 14 28 1 1 1 28 1 1 1 28 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 14.0030740 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 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 2 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 4.5500000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 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 /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NSiH3_BH2_TS_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 687 A 612 A 612 904 687 56 55 913.7371033471 28 28 28 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 -0.0208814771 0.000000 1.815466 0.000000 2.693605 1.493271 0.000000 2.661620 1.482512 2.433902 0.000000 2.668192 1.481554 2.442740 2.473393 0.000000 1.827821 3.064548 3.609741 3.210399 4.288731 0.000000 2.645913 3.274489 3.182230 3.420515 4.692799 1.499232 0.000000 2.685061 4.304247 4.794190 4.635848 5.348160 1.478273 2.442660 0.000000 2.709593 3.475073 4.286353 2.971482 4.653489 1.481295 2.415131 2.499941 0.000000 1.814839 3.051249 3.375126 4.291650 3.420271 3.047146 3.575610 3.170531 4.293799 0.000000 2.658764 3.227950 3.591600 4.628284 2.930425 4.295199 4.805534 4.582188 5.350273 1.483849 0.000000 2.685153 4.296167 4.779710 5.342128 4.639191 3.385948 4.208846 2.856288 4.591571 1.479268 2.468478 0.000000 2.665546 3.522837 3.193667 4.754908 4.163090 3.378390 3.270923 3.505265 4.791410 1.490349 2.439545 2.442801 0.000000 1.612078 2.736253 4.027363 3.173468 3.012841 2.655102 3.922623 3.190170 2.913024 2.740394 3.201475 3.020168 4.008440 0.000000 2.366424 2.833455 4.278038 2.713534 3.086589 3.090113 4.291726 3.900512 2.757104 3.836955 4.178512 4.225823 4.989148 1.214270 0.000000 2.367057 3.437768 4.647653 4.147539 3.257615 3.653721 4.878111 3.879761 4.088294 2.703300 2.758694 2.749469 4.166903 1.214080 2.127177 0.000000 3.940307 5.544260 6.624073 5.783731 5.964572 3.752816 5.201023 3.075132 3.886144 4.357699 5.193450 3.477299 5.481916 2.972131 3.525249 3.056350 0.000000 4.167685 5.556009 6.797808 5.713411 5.766165 4.277728 5.772612 3.910395 4.190938 4.736723 5.316712 4.030104 6.016453 2.844517 3.159816 2.793993 1.090128 0.000000 4.340533 6.075920 6.989587 6.583616 6.431030 4.291355 5.601271 3.298796 4.805877 4.188856 5.015685 2.953925 5.233247 3.639782 4.479258 3.409091 1.342999 2.128194 0.000000 4.806533 6.462275 7.398691 7.104625 6.585544 5.100793 6.395722 4.209695 5.669967 4.393260 4.935719 3.111262 5.540378 3.999346 4.886712 3.429078 2.133140 2.494661 1.091859 0.000000 3.934134 5.502194 6.511167 5.544102 6.164939 3.256637 4.656237 2.570650 3.195815 4.623964 5.656617 3.893183 5.557270 3.206871 3.588158 3.658214 1.092590 1.869095 2.116177 3.099775 0.000000 4.723167 6.537495 7.193771 7.096842 7.109990 4.312045 5.366517 2.975904 5.057240 4.350144 5.432006 3.019268 5.014640 4.490954 5.407817 4.433287 2.451066 3.456022 1.472972 2.195990 2.672295 0.000000 5.532898 7.323666 7.859749 8.069215 7.771844 5.352144 6.264979 4.026130 6.264175 4.733795 5.657962 3.283250 5.280215 5.398201 6.428241 5.110756 3.580507 4.456874 2.328803 2.475999 3.979387 1.343692 0.000000 4.770839 6.547445 7.095431 6.956316 7.348565 3.906258 4.802804 2.454055 4.598742 4.645245 5.925908 3.535998 5.066134 4.765312 5.571405 4.998443 2.881841 3.970916 2.394798 3.316157 2.611523 1.210342 2.239467 0.000000 6.331101 8.094068 8.417372 8.857961 8.677569 5.936377 6.582062 4.530066 6.950425 5.430459 6.461211 4.097466 5.615528 6.471476 7.512986 6.297235 4.782119 5.743604 3.640887 3.890226 4.963205 2.342010 1.414652 2.629186 0.000000 6.964984 8.749460 9.108254 9.375758 9.424109 6.325672 6.974005 4.857921 7.192045 6.272894 7.387638 4.958955 6.450381 7.041629 7.990682 6.973127 5.029656 6.027531 4.014622 4.401896 5.060544 2.655715 2.080707 2.636675 1.100004 0.000000 5.880070 7.576321 7.736249 8.368651 8.267943 5.411294 5.846785 4.056684 6.550351 4.944640 6.081904 3.790607 4.876985 6.286277 7.343586 6.235095 5.015074 6.019205 4.011813 4.393985 5.062891 2.655017 2.080667 2.626796 1.100334 1.781958 0.000000 7.062112 8.786913 9.066343 9.659215 9.254066 6.854089 7.468541 5.499403 7.926762 5.952177 6.814741 4.615012 6.109098 7.195322 8.288291 6.873519 5.592545 6.473798 4.345856 4.346886 5.904801 3.234716 2.019236 3.697937 1.095995 1.799897 1.800418 0.000000 C4H17BNO2Si3(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 0 189.11579999999998 AuxInfo=1/0/N:17,25,19,22,24,23;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3,4.3,5.1;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s17;s19;s17;s19;s22;s22;s23;s25;s25;s25;/rC:1.9403,-.0971,.0387;3.7516,-.2142,.0779;4.1733,-1.3633,-.7774;4.2845,1.0502,-.4836;4.156,-.4419,1.4848;1.261,.6484,-1.4856;1.8776,-.1337,-2.6062;-.2052,.46,-1.4766;1.7175,2.0534,-1.5945;1.0804,-1.611,.5509;1.7582,-2.1011,1.7765;-.3479,-1.2958,.7718;1.2368,-2.5989,-.5541;1.5499,1.0268,1.1265;2.2915,1.9879,1.1014;1.1308,.5571,2.1646;-1.2292,2.0638,.9391;-.7398,2.5923,1.7574;-2.0896,1.0575,1.1642;-2.2959,.6866,2.1702;-1.0684,2.4351,-.0758;-2.7597,.3698,.0473;-3.5492,-.6254,.4854;-2.6288,.6249,-1.1286;-4.2398,-1.3582,-.5082;-4.9057,-.7042,-1.0903;-3.5365,-1.8389,-1.2046;-4.8263,-2.1186,.02; 1.2079221 0.3256236 0.3113136 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -1260.90684088675 -1261.04841277727 -0.141571890514 -1261.19577911292 -0.147366335658 -1261.19599631412 -0.000217201196 -1261.19606478895 -0.000068474827 -1261.19607996609 -0.000015177145 -1261.19608052774 -0.000000561648 -1261.19608072720 -0.000000199464 -1261.19608077373 -0.000000046529 -1261.19608079134 -0.000000017604 -1261.19608079694 -0.000000005603 -1261.19608079974 -0.000000002804 -1261.19608080092 -0.000000001174 -1261.19608080131 -0.000000000394 -1261.19608080139 -0.000000000074 -1261.19608080139 -0.000000000006 -1261.19608080 16 0.7604 1.257078105331e+03 -4.811524803264e+03 1.379534395262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571905174 LenY= 1571432518 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. 0.7604 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 N Si H H H Si H H H Si H H H B H H C H C H H C O O C H H H 14 29 1 1 1 29 1 1 1 29 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.01141 0.04578 0.00717 0.00038 0.00014 0.01470 0.00678 -0.00003 0.00326 0.00175 -0.00004 0.00010 -0.00028 0.08682 -0.00652 -0.00674 0.00983 0.00250 0.00874 -0.00203 0.00244 -0.00646 0.00005 0.00292 -0.00036 0.00025 0.00024 0.00000 3.68737 -40.68545 32.02859 1.67659 0.62123 -13.06187 30.28449 -0.13939 14.56640 -1.55425 -0.18009 0.43896 -1.25473 124.53097 -29.13440 -30.13313 11.05597 11.19495 9.83040 -9.09458 10.89277 -7.26690 -0.02887 -1.77032 -0.39928 1.11875 1.05601 0.00175 1.31575 -14.51758 11.42860 0.59825 0.22167 -4.66080 10.80626 -0.04974 5.19765 -0.55459 -0.06426 0.15663 -0.44772 44.43575 -10.39588 -10.75225 3.94504 3.99464 3.50773 -3.24517 3.88681 -2.59301 -0.01030 -0.63169 -0.14247 0.39920 0.37681 0.00063 1.22998 -13.57120 10.68359 0.55925 0.20722 -4.35697 10.10182 -0.04650 4.85883 -0.51844 -0.06007 0.14642 -0.41853 41.53906 -9.71819 -10.05133 3.68787 3.73423 3.27907 -3.03362 3.63344 -2.42398 -0.00963 -0.59051 -0.13319 0.37317 0.35225 0.00058 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 0.032146 0.033840 0.000981 0.003728 0.004044 -0.005605 -0.001866 -0.000261 -0.005135 0.005166 -0.002762 -0.000223 -0.001475 0.203624 0.013800 0.002463 -0.040242 0.006654 0.062500 -0.001134 0.007671 0.004249 0.016979 0.046951 0.000876 0.000911 0.000228 0.000553 -0.011530 -0.015679 0.000122 -0.002437 -0.001608 0.006490 -0.001608 -0.004732 -0.002895 0.002156 0.004760 0.005276 0.003172 -0.128821 0.012741 -0.021898 0.005279 -0.001862 0.021630 -0.006649 -0.001252 -0.003872 0.001424 0.005454 -0.000133 -0.000510 0.000192 0.000095 -0.020616 -0.018161 -0.001103 -0.001291 -0.002436 -0.000884 0.003474 0.004993 0.008031 -0.007322 -0.001997 -0.005053 -0.001697 -0.074803 -0.026541 0.019435 0.034963 -0.004792 -0.084129 0.007782 -0.006419 -0.000377 -0.018403 -0.052405 -0.000743 -0.000401 -0.000419 -0.000648 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 -0.033502 0.023566 -0.001761 0.000814 -0.004467 -0.003610 -0.000600 0.001147 0.001430 -0.002841 -0.000485 0.004384 0.000291 -0.158006 0.017293 -0.001935 0.064417 -0.006950 -0.127296 -0.003998 -0.003981 -0.001815 -0.022483 -0.076136 0.000983 0.000724 0.001015 0.000905 0.028251 -0.002222 -0.001473 -0.003537 0.002263 -0.005550 -0.000897 0.005282 -0.003960 0.002603 -0.000277 -0.000194 0.000411 0.214437 0.015478 -0.005379 0.007444 -0.005503 -0.013293 -0.005455 0.003206 0.002903 -0.001767 -0.005664 0.000559 0.000708 0.000569 0.000211 -0.022476 -0.009064 0.001662 -0.000137 0.000914 0.004174 0.001926 0.004174 -0.003827 0.001169 -0.002177 0.000127 0.001812 -0.090058 -0.007992 -0.026060 -0.006722 -0.000116 0.012014 -0.004924 0.001070 0.000469 0.003203 0.004930 0.000391 0.000259 0.000714 0.000186 -0.0223 0.6164 0.7871 0.6007 0.6375 -0.4823 0.7991 -0.4621 0.3845 -0.039 -0.0261 0.0651 -1.505 -1.006 2.511 -0.537 -0.359 0.896 -0.502 -0.336 0.838 1 N 14 -0.2721 0.7901 0.5493 0.278 -0.4819 0.8309 0.9212 0.3788 -0.0885 -0.0301 -0.0136 0.0437 3.193 1.448 -4.641 1.139 0.517 -1.656 1.065 0.483 -1.548 2 Si 29 0.1111 -0.5085 0.8539 0.721 0.6326 0.2829 0.684 -0.5842 -0.4369 -0.0023 -0.0011 0.0034 -1.219 -0.609 1.828 -0.435 -0.217 0.652 -0.407 -0.203 0.61 3 H 1 0.4587 -0.3383 0.8217 0.0739 0.936 0.3441 0.8855 0.0971 -0.4543 -0.0032 -0.0024 0.0056 -1.712 -1.293 3.005 -0.611 -0.461 1.072 -0.571 -0.431 1.002 4 H 1 0.4603 0.6833 -0.5668 0.1376 0.5758 0.8059 0.8771 -0.4489 0.171 -0.0054 -0.0014 0.0068 -2.868 -0.745 3.613 -1.023 -0.266 1.289 -0.957 -0.249 1.205 5 H 1 0.8459 0.053 0.5307 -0.4065 -0.5801 0.7059 -0.3453 0.8128 0.4692 -0.0093 -0.0011 0.0104 0.988 0.119 -1.107 0.353 0.042 -0.395 0.33 0.04 -0.369 6 Si 29 0.5592 0.8095 -0.1786 0.812 -0.4915 0.3147 -0.167 0.321 0.9322 -0.0024 -0.0019 0.0043 -1.306 -0.987 2.293 -0.466 -0.352 0.818 -0.436 -0.329 0.765 7 H 1 0.188 0.8912 -0.4129 0.8555 -0.3551 -0.3769 0.4824 0.2823 0.8292 -0.0064 -0.0031 0.0095 -3.427 -1.635 5.062 -1.223 -0.583 1.806 -1.143 -0.545 1.689 8 H 1 0.9624 -0.1509 0.2258 0.0726 0.944 0.3218 -0.2617 -0.2933 0.9195 -0.0063 -0.0041 0.0104 -3.355 -2.182 5.538 -1.197 -0.779 1.976 -1.119 -0.728 1.847 9 H 1 -0.2242 -0.1709 0.9594 0.4359 0.8629 0.2555 0.8716 -0.4755 0.119 -0.0081 0.0011 0.0071 0.863 -0.113 -0.75 0.308 -0.04 -0.268 0.288 -0.038 -0.25 10 Si 29 0.7656 0.2147 0.6065 -0.6416 0.1855 0.7443 -0.0473 0.9589 -0.2798 -0.0031 -0.0023 0.0054 -1.663 -1.228 2.891 -0.594 -0.438 1.032 -0.555 -0.41 0.964 11 H 1 0.0822 -0.047 0.9955 0.8712 -0.4818 -0.0947 0.484 0.875 0.0014 -0.0051 -0.0026 0.0077 -2.708 -1.401 4.109 -0.966 -0.5 1.466 -0.903 -0.467 1.371 12 H 1 -0.3159 -0.2786 0.9069 0.9457 -0.1698 0.2773 0.0767 0.9453 0.3171 -0.0024 -0.0014 0.0038 -1.279 -0.751 2.03 -0.456 -0.268 0.724 -0.427 -0.25 0.677 13 H 1 -0.0555 0.7516 0.6573 -0.559 -0.5689 0.6033 0.8273 -0.3339 0.4517 -0.1959 -0.1886 0.3845 -33.542 -32.288 65.83 -11.968 -11.521 23.49 -11.188 -10.77 21.959 14 B 11 -0.3747 0.28 0.8839 -0.5472 0.7028 -0.4546 0.7485 0.6539 0.1102 -0.0356 0.0044 0.0312 -19.012 2.373 16.64 -6.784 0.847 5.937 -6.342 0.791 5.55 15 H 1 0.1092 0.8921 0.4384 0.9851 -0.1561 0.0722 -0.1328 -0.424 0.8959 -0.0349 0.0024 0.0326 -18.642 1.267 17.375 -6.652 0.452 6.2 -6.218 0.423 5.796 16 H 1 0.8133 -0.5761 -0.0816 0.1115 0.0166 0.9936 0.571 0.8172 -0.0778 -0.0866 0.0357 0.0509 -11.623 4.789 6.834 -4.147 1.709 2.439 -3.877 1.597 2.28 17 C 13 0.4866 0.5103 0.7091 0.1624 0.7447 -0.6473 0.8584 -0.4302 -0.2795 -0.0087 -0.0033 0.0119 -4.616 -1.749 6.365 -1.647 -0.624 2.271 -1.54 -0.583 2.123 18 H 1 0.6026 0.7393 -0.3005 0.246 0.1861 0.9512 0.7591 -0.6472 -0.0697 -0.087 -0.0852 0.1722 -11.678 -11.435 23.113 -4.167 -4.08 8.247 -3.895 -3.814 7.71 19 C 13 0.4983 0.7944 0.3473 0.7895 -0.5813 0.1969 -0.3583 -0.176 0.9169 -0.0113 4.0E-4 0.0109 -6.034 0.24 5.794 -2.153 0.086 2.067 -2.013 0.08 1.933 20 H 1 -0.2707 -0.3158 0.9094 0.2434 0.8915 0.3821 0.9314 -0.3247 0.1645 -0.0077 -0.0019 0.0096 -4.132 -1.003 5.135 -1.474 -0.358 1.832 -1.378 -0.335 1.713 21 H 1 0.2847 0.9113 -0.2975 -0.3276 0.3842 0.8632 0.9009 -0.1483 0.4079 -0.0046 -0.0013 0.0059 -0.616 -0.17 0.787 -0.22 -0.061 0.281 -0.206 -0.057 0.262 22 C 13 -0.141 -0.3007 0.9432 0.5669 0.7566 0.326 0.8116 -0.5807 -0.0638 -0.0192 -0.014 0.0332 1.386 1.016 -2.403 0.495 0.363 -0.857 0.462 0.339 -0.801 23 O 17 -0.3904 -0.5676 0.7249 0.4665 0.5568 0.6873 0.7937 -0.6065 -0.0474 -0.0532 -0.0523 0.1055 3.851 3.781 -7.632 1.374 1.349 -2.723 1.284 1.261 -2.546 24 O 17 -0.1273 -0.3015 0.9449 -0.5598 0.8083 0.1825 0.8188 0.5058 0.2716 -9.0E-4 -7.0E-4 0.0017 -0.127 -0.097 0.224 -0.045 -0.035 0.08 -0.042 -0.032 0.075 25 C 13 -0.4554 0.858 0.2376 -0.2299 -0.3712 0.8996 0.8601 0.3551 0.3663 -8.0E-4 -7.0E-4 0.0015 -0.439 -0.368 0.807 -0.157 -0.131 0.288 -0.146 -0.123 0.269 26 H 1 -0.2729 0.6857 -0.6748 0.7192 -0.3204 -0.6165 0.639 0.6536 0.4057 -9.0E-4 -7.0E-4 0.0016 -0.488 -0.38 0.868 -0.174 -0.136 0.31 -0.163 -0.127 0.29 27 H 1 PT3359.400S 2025-06-19T13:31:38.000 -66.30068 -66.29985 -66.29115 -19.29210 -19.22430 -14.48323 -10.40491 -10.33525 -10.29689 -10.28675 -6.83028 -5.42593 -5.42521 -5.41607 -3.77135 -3.77060 -3.76901 -3.76873 -3.76833 -3.76798 -3.76180 -3.75912 -3.75859 -1.20799 -1.11226 -0.99548 -0.88676 -0.82248 -0.71154 -0.67796 -0.67385 -0.64162 -0.63785 -0.59907 -0.59627 -0.57351 -0.56577 -0.52846 -0.51849 -0.51440 -0.49504 -0.48611 -0.47372 -0.45833 -0.45593 -0.45241 -0.44342 -0.44045 -0.43777 -0.43311 -0.42367 -0.39058 -0.38562 -0.35890 -0.35762 -0.20936 0.02642 0.03387 0.07928 0.08075 0.08369 0.09031 0.09612 0.10355 0.12169 0.12791 0.13285 0.14006 0.14354 0.14657 0.16243 0.16642 0.16830 0.17220 0.18211 0.18498 0.19476 0.19865 0.20318 0.20762 0.21419 0.21932 0.22382 0.23533 0.24272 0.24512 0.25169 0.25989 0.27283 0.27939 0.28148 0.28970 0.29694 0.30171 0.30331 0.31051 0.31571 0.32401 0.33326 0.34241 0.34946 0.35838 0.36551 0.36884 0.37284 0.38226 0.39468 0.39845 0.40365 0.41480 0.41800 0.42505 0.43777 0.44289 0.44403 0.45264 0.46074 0.46416 0.46621 0.47555 0.48195 0.49088 0.49388 0.50488 0.51071 0.51839 0.52356 0.52487 0.53580 0.53985 0.55481 0.56237 0.56505 0.56987 0.57892 0.59505 0.60568 0.61370 0.61541 0.62118 0.62696 0.62952 0.63490 0.64613 0.65163 0.66825 0.67390 0.68533 0.69306 0.70885 0.71148 0.71898 0.72142 0.72657 0.73005 0.73369 0.74433 0.75738 0.76347 0.77609 0.78381 0.79792 0.80978 0.81270 0.82331 0.82501 0.84767 0.85049 0.85509 0.86749 0.87536 0.87848 0.88587 0.89496 0.91198 0.91898 0.92360 0.93292 0.93784 0.95605 0.95830 0.96350 0.97138 0.97637 0.97984 0.99312 0.99988 1.00553 1.01043 1.01739 1.02442 1.03208 1.03503 1.04367 1.05510 1.06396 1.06842 1.07147 1.07851 1.08948 1.09544 1.10046 1.10853 1.11451 1.12052 1.14086 1.14720 1.15543 1.15658 1.16571 1.17654 1.18569 1.19376 1.20344 1.22213 1.22925 1.23116 1.23929 1.24336 1.24969 1.25922 1.27705 1.27807 1.29159 1.30621 1.31279 1.31963 1.33362 1.33801 1.34557 1.34986 1.35825 1.37093 1.38677 1.39633 1.39814 1.40213 1.41655 1.41772 1.42871 1.43937 1.44698 1.45481 1.46532 1.46868 1.47656 1.47967 1.48571 1.49619 1.51392 1.51721 1.52168 1.52652 1.53499 1.54075 1.54652 1.55637 1.56150 1.56848 1.58964 1.59113 1.59795 1.60153 1.60601 1.62073 1.63048 1.63469 1.63741 1.64241 1.64531 1.65392 1.66234 1.67453 1.68183 1.69043 1.70706 1.71840 1.72218 1.72955 1.73266 1.74430 1.75607 1.76105 1.77204 1.78877 1.79745 1.82572 1.83674 1.85684 1.86224 1.87395 1.90997 1.92477 1.92931 1.93941 1.95154 1.95790 1.97670 1.99408 2.00208 2.03166 2.04921 2.06164 2.09346 2.09971 2.12642 2.14503 2.17464 2.18797 2.19924 2.20546 2.23322 2.24669 2.26252 2.27225 2.29200 2.31593 2.35523 2.40346 2.42790 2.44695 2.45098 2.49066 2.50312 2.53657 2.54590 2.58395 2.58481 2.59812 2.64510 2.66485 2.69302 2.72389 2.75770 2.79776 2.80670 2.81664 2.82864 2.85390 2.86487 2.87160 2.87880 2.89637 2.90118 2.92099 2.92618 2.94060 2.95323 2.95737 2.96108 2.96691 2.97221 2.98448 2.98945 3.00106 3.01254 3.01393 3.03085 3.03852 3.04447 3.06145 3.07972 3.09060 3.10762 3.13754 3.16673 3.18700 3.19402 3.21644 3.22485 3.24055 3.24801 3.25557 3.26329 3.26928 3.29319 3.30033 3.30554 3.31276 3.31913 3.32312 3.32965 3.33863 3.34402 3.35233 3.36550 3.37932 3.39309 3.41385 3.42533 3.42555 3.42692 3.43290 3.44306 3.44966 3.45248 3.46104 3.46945 3.47613 3.48128 3.49008 3.49703 3.50964 3.51939 3.52405 3.53244 3.53775 3.53949 3.54744 3.56113 3.56513 3.57053 3.57281 3.58292 3.59060 3.60075 3.61694 3.62676 3.64734 3.65889 3.66858 3.67654 3.69328 3.69622 3.71477 3.71998 3.73529 3.74574 3.74954 3.75542 3.77403 3.77731 3.79061 3.79233 3.81003 3.81293 3.81749 3.82148 3.82779 3.84134 3.85069 3.85466 3.85876 3.86700 3.87225 3.87618 3.87660 3.88928 3.89243 3.92619 3.93712 3.96210 3.98781 3.99887 4.00871 4.01438 4.01730 4.03285 4.04344 4.04753 4.05293 4.06816 4.07668 4.08200 4.10119 4.10455 4.10906 4.12117 4.12542 4.13314 4.14137 4.15751 4.16746 4.17003 4.18197 4.19266 4.19826 4.20302 4.20886 4.21633 4.22903 4.24073 4.25101 4.26701 4.27229 4.27401 4.28887 4.29988 4.30641 4.31498 4.31848 4.32479 4.33454 4.37254 4.38990 4.39535 4.43137 4.45975 4.46226 4.47581 4.49305 4.51211 4.54593 4.56582 4.56914 4.57926 4.59220 4.60743 4.61300 4.61710 4.62006 4.62362 4.63909 4.65857 4.66617 4.68202 4.70270 4.71180 4.73019 4.73529 4.73941 4.74842 4.75971 4.77139 4.77707 4.80210 4.81874 4.84498 4.88190 4.90057 4.91558 4.92612 4.95766 4.99695 5.01427 5.02423 5.04320 5.09721 5.12160 5.13384 5.16592 5.17102 5.18204 5.19582 5.20108 5.25861 5.26989 5.28375 5.29850 5.30354 5.33228 5.33575 5.34681 5.43579 5.46070 5.47297 5.49084 5.49552 5.52118 5.54216 5.55966 5.58593 5.61070 5.62010 5.64243 5.65186 5.66932 5.67428 5.70845 5.72846 5.74981 5.77520 5.80238 5.92359 6.07660 6.15636 6.21614 6.30515 6.32692 6.49175 6.53765 6.55231 6.66446 6.80886 6.82857 6.86294 6.88957 6.89433 6.93150 6.93991 6.95253 6.97703 6.99230 7.00401 7.01927 7.03979 7.08899 7.19483 7.28422 7.51698 7.57054 12.36679 12.38902 12.44048 15.53942 23.08109 23.40623 23.63563 23.78528 32.37821 44.08308 44.36892 -66.30057 -66.29983 -66.29113 -19.29191 -19.22371 -14.48311 -10.40501 -10.33526 -10.29771 -10.28500 -6.82467 -5.42579 -5.42519 -5.41605 -3.77113 -3.77059 -3.76893 -3.76861 -3.76831 -3.76793 -3.76182 -3.75909 -3.75857 -1.20744 -1.11121 -0.99270 -0.88442 -0.82275 -0.71024 -0.67669 -0.66992 -0.64043 -0.63276 -0.59657 -0.58599 -0.57209 -0.56505 -0.52801 -0.51672 -0.51084 -0.49425 -0.48352 -0.46700 -0.45681 -0.45489 -0.44950 -0.44274 -0.43878 -0.43681 -0.43222 -0.42029 -0.38573 -0.38291 -0.35779 -0.35071 0.00872 0.03070 0.05076 0.08112 0.08346 0.08583 0.09116 0.09840 0.10546 0.12411 0.12992 0.13364 0.14127 0.14601 0.15416 0.16535 0.16747 0.17316 0.17522 0.18309 0.18566 0.19564 0.20017 0.20490 0.20836 0.21589 0.22115 0.22425 0.23817 0.24550 0.24621 0.25373 0.26246 0.27403 0.28045 0.28400 0.29187 0.29805 0.30374 0.30609 0.31259 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1.27887 1.27983 1.29509 1.31092 1.31407 1.32254 1.33575 1.33979 1.34724 1.35096 1.35911 1.37264 1.38778 1.39777 1.39961 1.40344 1.41802 1.42118 1.43069 1.44025 1.44879 1.45562 1.46633 1.47002 1.47741 1.48184 1.48825 1.49674 1.51569 1.51823 1.52284 1.53074 1.53685 1.54410 1.54823 1.55785 1.56342 1.57114 1.59173 1.59324 1.59935 1.60335 1.60903 1.62276 1.63102 1.63745 1.63806 1.64296 1.64745 1.65563 1.66400 1.67596 1.68471 1.69248 1.70970 1.71964 1.72315 1.73237 1.73420 1.74551 1.75851 1.76324 1.77436 1.79642 1.80213 1.82819 1.83850 1.85872 1.86570 1.87902 1.91368 1.92844 1.93212 1.94193 1.95384 1.96077 1.98099 1.99748 2.00447 2.03394 2.05405 2.06671 2.09434 2.10179 2.13003 2.14981 2.18123 2.20046 2.21632 2.22051 2.24800 2.25859 2.26519 2.28199 2.31054 2.32283 2.37805 2.40465 2.42944 2.45647 2.46937 2.50321 2.50697 2.54622 2.54817 2.58510 2.59779 2.60793 2.64533 2.66781 2.69509 2.72562 2.75852 2.79949 2.80726 2.81785 2.82918 2.85480 2.86578 2.87278 2.87910 2.89755 2.90315 2.92197 2.92695 2.94143 2.95443 2.95835 2.96145 2.96750 2.97344 2.98530 2.99098 3.00177 3.01275 3.01432 3.03153 3.03992 3.04529 3.06215 3.08113 3.09132 3.10878 3.13957 3.16712 3.18721 3.19497 3.21741 3.22555 3.24098 3.24879 3.25655 3.26403 3.26966 3.29410 3.30122 3.30618 3.31316 3.31970 3.32397 3.33111 3.33911 3.34508 3.35286 3.36643 3.37991 3.39326 3.41524 3.42605 3.42675 3.42785 3.43341 3.44420 3.45024 3.45361 3.46179 3.47008 3.47678 3.48172 3.49129 3.49860 3.51123 3.52024 3.52461 3.53301 3.53845 3.54042 3.54843 3.56159 3.56587 3.57133 3.57353 3.58350 3.59174 3.60130 3.61773 3.62777 3.64770 3.65957 3.66924 3.67719 3.69382 3.69726 3.71623 3.72123 3.73611 3.74623 3.75075 3.75647 3.77516 3.77953 3.79123 3.79362 3.81071 3.81387 3.81799 3.82222 3.82830 3.84232 3.85114 3.85541 3.85917 3.86770 3.87315 3.87679 3.87715 3.88952 3.89295 3.92653 3.93723 3.96266 3.98856 3.99971 4.00984 4.01530 4.01848 4.03383 4.04417 4.04837 4.05331 4.06923 4.07714 4.08310 4.10205 4.10516 4.11009 4.12251 4.12586 4.13390 4.14200 4.15767 4.16842 4.17101 4.18303 4.19344 4.19859 4.20352 4.20968 4.21701 4.23023 4.24162 4.25154 4.26752 4.27288 4.27482 4.28924 4.30014 4.30719 4.31515 4.31905 4.32541 4.33507 4.37412 4.39075 4.39662 4.43227 4.46074 4.46557 4.47611 4.49523 4.51591 4.54738 4.56737 4.56992 4.57992 4.59272 4.60914 4.61330 4.61833 4.62155 4.62516 4.63947 4.66034 4.66742 4.68310 4.70320 4.71376 4.73132 4.73599 4.74076 4.74938 4.76004 4.77217 4.77838 4.80341 4.81929 4.84545 4.88296 4.90228 4.91741 4.92635 4.95802 4.99748 5.01543 5.02745 5.04360 5.09765 5.12604 5.13389 5.16750 5.17153 5.18267 5.19668 5.20183 5.26139 5.27003 5.28469 5.29937 5.30436 5.33276 5.33625 5.34750 5.43632 5.46125 5.47346 5.49140 5.49603 5.52173 5.54193 5.56046 5.58622 5.61152 5.62016 5.64306 5.65261 5.67001 5.67466 5.70885 5.72927 5.75053 5.77554 5.80328 5.92427 6.07712 6.15703 6.21672 6.30549 6.32833 6.49368 6.53816 6.55271 6.66639 6.80948 6.82929 6.86327 6.88988 6.89454 6.93294 6.94017 6.95265 6.97727 6.99271 7.00416 7.01950 7.04051 7.08945 7.19547 7.28471 7.51721 7.57080 12.36705 12.38908 12.44056 15.55056 23.08279 23.40601 23.63553 23.78490 32.37836 44.08363 44.36910 2-A. 1.4610 -2.6709 -0.3806 3.0681 -86.6400 -92.2780 -98.0903 2.7528 -3.3858 -1.0301 5.6961 0.0581 -5.7542 2.7528 -3.3858 -1.0301 -44.0744 -13.1399 -7.4951 -27.4260 -30.8396 -7.8498 -18.3812 -1.7595 -1.9567 -13.2863 -3496.0672 -863.6248 -676.3012 96.3488 43.5572 18.4116 -15.2181 -24.5365 -11.0411 -783.0866 -792.7129 -252.9129 2.8244 0.5754 4.3551 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1261.1960808 S2=0.760352 S2-1=0. S2A=0.750056 RMSD=5.182e-09 Dipole=-0.5176752,1.0729325,-0.1945232 Quadrupole=5.0099686,-0.1895708,-4.8203978,1.9356009,1.1330182,-0.1220253 PG=C01 [X(C4H17B1N1O2Si3)] 0 -1.86690478 0.2562548431 0.2719981099 0 -3.6452078603 0.5230532038 0.5217437585 0 -4.0979077817 1.608577461 -0.3983425756 0 -4.331159112 -0.7449964599 0.1762535857 0 -3.8442960687 0.9262406235 1.9334111871 0 -1.446179098 -0.69465071 -1.2312316055 0 -2.1512718069 0.0155384907 -2.3475526624 0 0.0177062653 -0.6256611863 -1.4250635207 0 -2.0063446768 -2.0617594729 -1.1241608205 0 -0.8472815041 1.7401271549 0.5003219979 0 -1.3230295548 2.4068730943 1.7376261411 0 0.5732571394 1.3345826721 0.5767330649 0 -1.0813270424 2.6185472505 -0.6806693246 0 -1.4127613117 -0.7777768299 1.4223580123 0 -2.2141016182 -1.6731165576 1.5974958505 0 -0.8298312586 -0.2394069169 2.3412385406 0 1.241321444 -2.0503218967 1.0100016093 0 0.829765663 -2.4504137123 1.9367850211 0 2.1895363629 -1.0992550533 1.0123368269 0 2.5511128189 -0.644784807 1.9369319309 0 0.9235397563 -2.5096855835 0.0709849292 0 2.7511486029 -0.5865325665 -0.2491520526 0 3.656508595 0.3811352898 -0.0267789954 0 2.4494928291 -0.9497316544 -1.3636102422 0 4.2576747532 0.949544628 -1.1742769727 0 4.7955752883 0.1873899451 -1.7571930448 0 3.5025737743 1.4115361933 -1.8278216378 0 4.9584431817 1.7101865572 -0.8115751112