Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 58 59 309 (5D, 7F) def2SVP 93 93 C1[X(C11H17BN3O)] C1[X(C11H17BN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 200.94819999999999 0 2 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;27,23,30,22/E:(1,2)(3,4)(5,6)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;1.3/rA:33nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HNCHHHC3HHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s23;s23;s23;s22;s27;s27;s22;s30;s30;s30;/rC:-2.6157,-.1321,-.0019;-4.7675,.2823,.6758;-4.7672,.3014,-.6685;-5.6154,.3825,1.3533;-5.6148,.4208,-1.3432;-3.4361,.3369,1.1367;-3.2485,-.1841,1.9859;-3.4356,.3691,-1.127;-3.2476,-.1273,-1.9907;-.2946,-.2541,1.3042;-.2943,-.2185,-1.3096;.7915,-1.0541,1.2519;-.6578,.0035,2.3131;.7916,-1.02,-1.2789;-.6572,.0664,-2.3112;1.4145,-1.4716,-.0193;1.305,-1.4373,2.1444;1.305,-1.3792,-2.1813;-1.0394,.3224,.0048;2.4341,-2.1688,-.0287;-.9889,1.5624,.0219;3.2557,1.0233,.0135;3.8243,.5374,-1.2136;3.8707,-.5623,-1.1833;3.177,.8236,-2.0551;4.8426,.9428,-1.4027;2.6128,2.2433,.031;2.0916,2.5086,-.8941;2.0964,2.4844,.9654;3.8292,.5046,1.2248;3.1867,.7702,2.0766;3.8729,-.594,1.1655;4.8493,.9027,1.4194; /usr/local/CompChem/Gaussian/g16/g16 Output=22_TMA_p.log chk=22_TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 1 14 12 1 1 1 12 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 1 2 0 1 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 20 20 22 22 22 23 23 23 27 27 30 30 30 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 21 24 32 23 27 30 24 25 26 28 29 31 32 33 1.4796 1.4796 1.6405 1.3445 1.0899 1.4099 1.0899 1.4099 1.0138 1.0138 1.35 1.1027 1.6048 1.35 1.1027 1.6049 1.4759 1.0986 1.476 1.0986 1.2352 1.2412 2.445 2.4446 1.4371 1.3791 1.4371 1.1011 1.0995 1.1122 1.0945 1.0945 1.0995 1.101 1.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 16 16 24 23 23 27 22 22 22 24 24 25 20 22 22 28 22 22 22 31 31 32 20 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 20 20 20 22 22 22 23 23 23 23 23 23 24 27 27 27 30 30 30 30 30 30 32 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 24 32 32 27 30 30 24 25 26 25 26 26 23 28 29 29 31 32 33 32 33 33 30 99.8166 116.2192 116.2158 128.3414 109.0287 121.8657 128.3422 109.0283 121.865 105.0591 112.2784 115.3796 105.0613 112.2861 115.3853 116.0331 123.7013 120.2637 116.03 123.702 120.2663 122.7256 123.4534 113.8099 122.722 123.4545 113.8122 118.0564 120.9725 120.9682 110.4692 110.4493 108.417 109.0658 109.2008 109.2134 96.7599 96.8035 57.4245 119.6304 116.0896 119.6475 109.3261 109.4253 112.5908 107.8078 109.2729 108.2998 130.122 115.1943 115.1941 116.3306 109.4271 109.3063 112.598 107.8187 108.2956 109.2774 130.2188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 12 12 14 14 16 32 16 24 27 27 27 30 30 30 23 23 30 30 23 23 23 27 27 27 22 25 26 22 31 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 30 30 30 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 24 24 32 32 23 23 23 23 23 23 27 27 27 27 30 30 30 30 30 30 24 24 24 32 32 32 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 24 32 24 32 23 23 30 30 24 25 26 24 25 26 28 29 28 29 31 32 33 31 32 33 20 20 20 20 20 20 32.4451 158.5944 158.2444 -75.6063 -32.4466 -158.6093 -158.2482 75.589 61.0841 -178.1652 -58.5387 178.1064 -61.1429 58.4836 0.0012 169.9916 -169.9916 -0.0013 -21.4361 -145.6419 167.7986 43.5929 21.4389 145.6598 -167.798 -43.5771 -178.9223 -0.2136 0.5758 179.2845 122.1425 0.57 -118.7087 -58.3796 -179.9521 60.7692 178.9024 0.2063 -0.6243 -179.3204 -122.1302 -0.5456 118.7252 58.3622 179.9467 -60.7824 -1.7822 177.6009 179.3953 -1.2216 1.8071 -177.5761 -179.382 1.2348 -118.6583 -60.7911 60.7068 118.574 27.3921 -66.3825 -27.4481 66.247 -154.3109 -36.45 84.0367 49.8836 167.7445 -71.7687 32.7006 172.4324 -172.3566 -32.6247 -167.894 -50.0305 71.6186 36.3049 154.1684 -84.1825 29.6995 -89.1706 153.3334 -29.4489 89.4185 -153.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 325 A 309 A 519 325 1039.7795094250 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 42 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00127 0.00231 0.00306 0.00359 0.00639 0.00982 0.01005 0.01043 0.01161 0.01303 0.01450 0.01679 0.01816 0.01844 0.02050 0.02114 0.02187 0.02400 0.02467 0.03068 0.03412 0.03574 0.03710 0.04231 0.04642 0.05261 0.05669 0.05699 0.05898 0.06434 0.06961 0.07471 0.08183 0.11206 0.11461 0.11587 0.12392 0.13408 0.14453 0.15113 0.15908 0.15947 0.15988 0.16002 0.16017 0.16040 0.16056 0.16155 0.17266 0.18074 0.19275 0.20968 0.21479 0.21937 0.22618 0.22910 0.23146 0.23518 0.24058 0.24696 0.25422 0.27138 0.30183 0.30473 0.32366 0.32464 0.33390 0.33469 0.33729 0.33740 0.33811 0.33841 0.33948 0.34305 0.34420 0.34527 0.34642 0.34843 0.34893 0.36515 0.37953 0.39322 0.42149 0.42998 0.45334 0.45877 0.48994 0.50979 0.51770 0.55549 0.65689 0.89693 -1.65368043e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.53627 2.53601 3.05680 2.56671 2.05071 2.60667 2.05057 2.61248 1.91985 1.91419 2.54199 2.07767 3.03698 2.54040 2.07747 3.04544 2.80635 2.07175 2.80167 2.07125 2.31278 2.33149 4.92918 4.94243 2.72212 2.60420 2.72193 2.08100 2.07719 2.09602 2.06579 2.06587 2.07728 2.08108 2.09607 1.82492 2.20277 2.25398 2.28384 1.85254 2.14678 2.28572 1.85032 2.14713 1.94912 2.11151 2.22251 1.94785 2.12475 2.21058 2.04059 2.13744 2.10471 2.04104 2.13690 2.10511 2.14752 2.14750 1.98711 2.14842 2.14625 1.98819 2.06234 2.10786 2.11296 1.86816 1.84926 1.85484 1.93147 1.98697 1.96339 1.63834 1.64087 0.95142 2.07940 2.01407 2.07954 1.91141 1.91201 1.96229 1.88688 1.90022 1.88944 2.15286 2.02380 2.02419 2.05468 1.91224 1.91144 1.96248 1.88758 1.88866 1.89987 2.15238 0.00658 3.13860 -3.08026 0.05176 -0.00616 3.13083 3.07848 -0.06772 -0.71087 1.35093 -2.84019 2.49907 -1.72233 0.36974 0.00121 3.13621 -3.13436 0.00064 -0.00461 -3.13587 -3.14077 0.01115 0.00351 -3.13320 3.13916 0.00245 -3.11017 -0.02107 0.06297 -3.13112 1.93577 -0.07162 -2.30323 -1.17315 3.10264 0.87103 3.12956 0.01713 -0.02955 3.14121 -1.96429 0.05492 2.29934 1.15917 -3.10482 -0.86039 -0.02868 3.11867 -3.12216 0.02519 0.01123 -3.13614 3.12606 -0.02131 -2.04701 -1.09315 1.10052 2.05438 0.35332 -1.25545 -0.35392 1.24993 -2.70500 -0.63829 1.46332 0.92722 2.99392 -1.18765 0.56500 3.08462 -3.08566 -0.56603 -2.99724 -0.92953 1.18504 0.63502 2.70273 -1.46589 0.56837 -1.51388 2.72035 -0.55860 1.52436 -2.71060 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00030 -0.00030 -0.00029 -0.00021 -0.00020 -0.00020 0.00008 0.00004 -0.00004 -0.00008 -0.00032 -0.00035 -0.00033 -0.00022 -0.00024 -0.00022 -0.00007 -0.00008 -0.00009 0.00022 0.00019 0.00023 2.53626 2.53601 3.05684 2.56671 2.05071 2.60668 2.05057 2.61249 1.91985 1.91419 2.54199 2.07768 3.03700 2.54040 2.07747 3.04544 2.80635 2.07175 2.80167 2.07125 2.31278 2.33150 4.92913 4.94065 2.72213 2.60420 2.72195 2.08100 2.07720 2.09602 2.06579 2.06588 2.07727 2.08108 2.09606 1.82492 2.20277 2.25399 2.28384 1.85254 2.14679 2.28572 1.85031 2.14713 1.94913 2.11152 2.22250 1.94785 2.12475 2.21058 2.04059 2.13743 2.10473 2.04105 2.13691 2.10510 2.14753 2.14749 1.98711 2.14842 2.14625 1.98819 2.06234 2.10787 2.11296 1.86812 1.84932 1.85482 1.93147 1.98696 1.96341 1.63848 1.64109 0.95159 2.07938 2.01402 2.07956 1.91140 1.91202 1.96228 1.88689 1.90023 1.88944 2.15261 2.02380 2.02419 2.05466 1.91224 1.91139 1.96247 1.88759 1.88866 1.89992 2.15266 0.00657 3.13862 -3.08044 0.05161 -0.00614 3.13082 3.07866 -0.06756 -0.71108 1.35072 -2.84035 2.49865 -1.72274 0.36937 0.00122 3.13623 -3.13438 0.00064 -0.00460 -3.13590 -3.14078 0.01110 0.00350 -3.13318 3.13917 0.00249 -3.11016 -0.02107 0.06297 -3.13113 1.93580 -0.07163 -2.30326 -1.17312 3.10263 0.87100 3.12958 0.01714 -0.02953 3.14122 -1.96427 0.05492 2.29934 1.15919 -3.10481 -0.86039 -0.02866 3.11868 -3.12213 0.02520 0.01120 -3.13615 3.12604 -0.02131 -2.04711 -1.09306 1.10040 2.05444 0.35350 -1.25543 -0.35407 1.24981 -2.70530 -0.63859 1.46303 0.92701 2.99372 -1.18784 0.56508 3.08466 -3.08570 -0.56611 -2.99756 -0.92988 1.18471 0.63480 2.70249 -1.46611 0.56831 -1.51395 2.72026 -0.55838 1.52455 -2.71036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001357 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.268554e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 20 20 22 22 22 23 23 23 27 27 30 30 30 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 21 24 32 23 27 30 24 25 26 28 29 31 32 33 1.3421 1.342 1.6176 1.3582 1.0852 1.3794 1.0851 1.3825 1.0159 1.0129 1.3452 1.0995 1.6071 1.3443 1.0993 1.6116 1.4851 1.0963 1.4826 1.0961 1.2239 1.2338 2.6084 2.6154 1.4405 1.3781 1.4404 1.1012 1.0992 1.1092 1.0932 1.0932 1.0992 1.1013 1.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 16 16 24 23 23 27 22 22 22 24 24 25 20 22 22 28 22 22 22 31 31 32 20 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 20 20 20 22 22 22 23 23 23 23 23 23 24 27 27 27 30 30 30 30 30 30 32 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 24 32 32 27 30 30 24 25 26 25 26 26 23 28 29 29 31 32 33 32 33 33 30 104.5604 126.2097 129.1434 130.8545 106.143 123.0016 130.9621 106.0153 123.0215 111.6766 120.9804 127.3404 111.6034 121.7394 126.6566 116.9173 122.4665 120.5913 116.9428 122.4356 120.6139 123.0439 123.0426 113.8528 123.0954 122.9709 113.9149 118.1636 120.7717 121.0638 107.0379 105.955 106.2743 110.665 113.8451 112.494 93.8698 94.0151 54.5123 119.141 115.3977 119.1489 109.5157 109.5499 112.431 108.1105 108.8749 108.2568 123.3497 115.9553 115.9778 117.7243 109.5632 109.5174 112.4417 108.1506 108.212 108.8547 123.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 12 12 14 14 16 32 16 24 27 27 27 30 30 30 23 23 30 30 23 23 23 27 27 27 22 25 26 22 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 30 30 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 24 24 32 32 23 23 23 23 23 23 27 27 27 27 30 30 30 30 30 30 24 24 24 32 32 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 24 32 24 32 23 23 30 30 24 25 26 24 25 26 28 29 28 29 31 32 33 31 32 33 20 20 20 20 20 0.3773 179.8288 -176.486 2.9655 -0.3529 179.3833 176.3837 -3.8801 -40.7297 77.4023 -162.7308 143.1859 -98.6821 21.1848 0.0695 179.6915 -179.5855 0.0364 -0.2639 -179.6724 -179.9528 0.6387 0.2011 -179.5193 179.8606 0.1402 -178.1993 -1.2071 3.6078 -179.4 110.9115 -4.1035 -131.9654 -67.2166 177.7684 49.9065 179.3104 0.9814 -1.6929 179.978 -112.5453 3.1465 131.7425 66.4154 -177.8928 -49.2968 -1.6432 178.6868 -178.8867 1.4434 0.6436 -179.6874 179.1102 -1.2209 -117.2848 -62.6327 63.0549 117.707 20.2436 -71.9319 -20.2783 71.6154 -154.9849 -36.5715 83.8422 53.1258 171.5391 -68.0472 32.372 176.736 -176.795 -32.4311 -171.7292 -53.258 67.8976 36.3838 154.855 -83.9894 32.5654 -86.7387 155.8644 -32.0056 87.3393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0248683172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.94819999999999 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2.810306 3.489247 2.788494 3.997215 4.442031 4.423053 1.233773 5.200694 0.000000 5.690030 7.713868 7.925970 8.514694 8.903376 6.378140 6.062081 6.768472 6.829954 3.745833 3.770473 3.268027 4.413657 3.278697 4.452094 2.960606 3.642178 3.662279 4.117934 3.271574 4.294228 0.000000 6.381685 8.316503 8.542317 9.083300 9.501595 7.018080 6.686113 7.425998 7.489034 4.774694 4.066162 4.156844 5.601443 3.338244 4.517390 3.331027 4.591092 3.264526 4.889500 3.342858 5.150600 1.440482 0.000000 6.511589 8.254079 8.640257 8.918275 9.636994 6.949125 6.486561 7.644066 7.842109 4.885525 4.204937 4.013690 5.761762 3.174460 4.728973 2.955091 4.343710 2.935922 5.143998 2.608411 5.638958 2.085068 1.101216 0.000000 6.021551 7.967167 8.077977 8.776592 8.980708 6.746807 6.539292 6.945692 6.938823 4.842567 3.554972 4.423962 5.758290 3.011547 3.769194 3.491424 5.072898 2.805353 4.592340 3.722422 4.787649 2.083969 1.099203 1.781423 0.000000 7.428118 9.404641 9.589660 10.184989 10.531210 8.107379 7.783420 8.435373 8.432972 5.764781 5.118393 5.157530 6.516098 4.436843 5.490335 4.400700 5.485020 4.283321 5.900661 4.289296 6.038648 2.127096 1.109167 1.798110 1.789523 0.000000 5.331345 7.514099 7.504067 8.423519 8.404092 6.254446 6.143925 6.231449 6.113535 3.639064 3.668356 3.667591 4.178052 3.678571 4.224379 3.680500 4.204762 4.224140 3.715671 4.325094 3.500065 1.378084 2.430523 3.307262 2.581943 2.942835 0.000000 5.069225 7.280028 7.132680 8.238371 7.969243 6.105584 6.129659 5.823117 5.601136 3.904925 3.241319 4.101855 4.564309 3.484818 3.539199 3.920697 4.840155 3.933786 3.510976 4.677211 3.162911 2.100667 2.646400 3.571630 2.320122 3.198716 1.093166 0.000000 5.075652 7.245465 7.221044 8.158069 8.112422 6.005799 5.923553 5.955668 5.838730 3.216222 3.938207 3.479283 3.492010 4.117399 4.611556 3.926673 3.918490 4.861649 3.517041 4.680681 3.183643 2.100957 3.400447 4.151449 3.626845 3.919925 1.093212 1.871377 0.000000 6.389351 8.278207 8.639475 8.989561 9.659089 6.906160 6.440807 7.562607 7.722588 4.052564 4.801173 3.338040 4.488128 4.172054 5.638098 3.340643 3.252292 4.612984 4.896089 3.349289 5.168082 1.440385 2.435056 2.652493 3.364248 2.811500 2.430536 3.400235 2.647148 0.000000 6.037554 7.901426 8.254431 8.613214 9.264777 6.549549 6.107991 7.194493 7.363854 3.549484 4.875458 3.021063 3.744435 4.446107 5.799332 3.510049 2.801594 5.099458 4.606181 3.735286 4.820758 2.084084 3.364616 3.620814 4.152313 3.818189 2.581300 3.626637 2.320014 1.099247 0.000000 6.517104 8.214185 8.732707 8.822466 9.787666 6.836121 6.235991 7.772685 8.059829 4.194144 4.906108 3.173211 4.705947 4.027203 5.790407 2.964208 2.922642 4.364230 5.148449 2.615420 5.653129 2.085039 2.653450 2.392362 3.620242 3.130107 3.306945 4.150979 3.571358 1.101261 1.781947 0.000000 7.436220 9.366997 9.687846 10.091260 10.692049 7.998883 7.547188 8.571748 8.667868 5.105446 5.791020 4.437800 5.461522 5.170103 6.554100 4.408345 4.273945 5.504022 5.907572 4.293715 6.056626 2.127159 2.810497 3.126842 3.818004 2.739748 2.944086 3.920443 3.201517 1.109191 1.789072 1.797940 0.000000 C11H17BN3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.94819999999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;27,23,30,22/E:(1,2)(3,4)(5,6)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;1.3/rA:33nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HNCHHHC3HHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s23;s23;s23;s22;s27;s27;s22;s30;s30;s30;/rC:-2.4972,-.4283,-.1346;-4.3702,.8197,-.0581;-4.7321,-.4727,.1508;-4.9661,1.7256,-.101;-5.7054,-.9195,.3254;-3.0018,.8115,-.232;-2.3978,1.6099,-.4049;-3.5638,-1.2097,.0951;-3.4759,-2.213,.2035;-.2633,.0667,-1.3542;-.3165,-.4552,1.2406;.6188,1.0464,-1.0867;-.5385,-.0811,-2.4083;.5813,.5315,1.4064;-.6345,-.9962,2.1432;1.1144,1.3382,.2825;1.0733,1.6705,-1.8651;1.0051,.7946,2.3823;-.9318,-.8308,-.2008;1.9358,2.2248,.4754;-.8958,-2.0429,-.4281;3.1844,-.7378,-.1305;3.7489,-.4958,1.1725;3.7551,.5866,1.3754;3.1291,-.9834,1.9382;4.7838,-.884,1.2642;2.6031,-1.9592,-.3937;2.1147,-2.449,.4529;2.1424,-2.0679,-1.3791;3.7862,.0002,-1.2112;3.1948,-.1404,-2.1271;3.7896,1.0739,-.9665;4.8268,-.3238,-1.4174; 1.2077542 0.2692505 0.2553010 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= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 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= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 0.7537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H N H N H C C C H C H C H H B O H N C H H H C H H C H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 1 14 13 1 1 1 13 1 1 13 1 1 1 0.00339 -0.00008 -0.00008 0.00000 0.00000 0.00036 0.00004 0.00036 0.00004 0.00022 0.00021 -0.00012 0.00000 -0.00013 0.00000 0.00011 -0.00000 -0.00000 0.00239 0.00338 0.00003 0.07107 -0.00793 0.00116 0.00142 0.00583 0.22507 -0.00402 -0.00404 -0.00797 0.00140 0.00117 0.00582 3.81509 -0.08907 -0.08925 0.00869 0.00870 0.11779 0.19067 0.11790 0.19052 0.24289 0.23098 -0.13666 0.01199 -0.14211 0.01239 0.12360 -0.00688 -0.00420 3.43083 -2.04664 0.11475 22.96448 -8.91621 5.18465 6.34312 26.03807 253.02158 -17.97144 -18.04450 -8.95912 6.27248 5.25035 26.03216 1.36132 -0.03178 -0.03185 0.00310 0.00310 0.04203 0.06804 0.04207 0.06798 0.08667 0.08242 -0.04876 0.00428 -0.05071 0.00442 0.04410 -0.00245 -0.00150 1.22421 -0.73029 0.04095 8.19430 -3.18152 1.85001 2.26338 9.29103 90.28439 -6.41266 -6.43872 -3.19684 2.23818 1.87346 9.28892 1.27258 -0.02971 -0.02977 0.00290 0.00290 0.03929 0.06360 0.03933 0.06355 0.08102 0.07705 -0.04559 0.00400 -0.04740 0.00413 0.04123 -0.00229 -0.00140 1.14440 -0.68268 0.03828 7.66013 -2.97413 1.72941 2.11584 8.68536 84.39892 -5.99463 -6.01900 -2.98844 2.09228 1.75133 8.68340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.000698 0.000473 0.000473 0.000426 0.000426 -0.000984 0.000501 -0.000984 0.000502 0.001704 0.001703 -0.000188 0.000922 -0.000178 0.000923 -0.000298 -0.000997 -0.000997 0.002313 -0.009426 0.004846 0.222772 -0.009010 -0.003162 -0.006795 0.002110 0.265364 -0.003141 -0.003535 -0.008920 -0.006772 -0.003143 0.002171 0.002492 -0.000072 -0.000069 -0.000214 -0.000216 0.002694 -0.000366 0.002863 -0.000388 -0.000192 -0.000285 0.001773 -0.000578 0.001614 -0.000673 0.003351 0.001263 0.001043 -0.000389 0.030182 -0.002014 0.118470 0.000029 0.003727 -0.002996 -0.003102 0.129057 -0.023755 -0.026342 0.001090 -0.002264 0.004510 -0.002733 -0.001794 -0.000400 -0.000404 -0.000212 -0.000210 -0.001710 -0.000136 -0.001879 -0.000113 -0.001512 -0.001418 -0.001585 -0.000344 -0.001435 -0.000250 -0.003053 -0.000266 -0.000046 -0.001924 -0.020756 -0.002833 -0.341242 0.008980 -0.000565 0.009791 0.000993 -0.394421 0.026896 0.029878 0.007829 0.009036 -0.001367 0.000562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.002920 -0.000254 -0.000249 -0.000119 -0.000112 -0.000284 -0.000369 -0.000274 -0.000351 -0.002550 -0.002465 -0.002862 -0.001322 -0.002780 -0.001238 -0.002401 -0.001437 -0.001375 -0.001284 -0.023928 -0.001421 -0.503511 0.007105 0.004062 0.000665 0.004412 -0.596660 -0.011029 -0.013220 0.007536 0.000816 0.004268 0.004821 0.000080 0.000082 -0.000096 0.000127 -0.000133 0.000192 0.000317 -0.000207 -0.000336 0.001282 -0.001412 0.001341 0.001529 -0.001489 -0.001597 -0.000061 0.001141 -0.001217 -0.000035 -0.000617 -0.000038 -0.012216 0.007723 0.003572 0.002220 0.007555 -0.013975 -0.039690 0.038900 -0.007419 -0.002260 -0.003353 -0.007292 0.000117 0.000045 -0.000027 -0.000019 0.000018 0.001648 -0.000212 -0.001396 0.000198 -0.000785 0.000846 -0.001239 -0.000888 0.001405 0.000871 0.000168 -0.002031 0.002100 0.000041 0.001318 0.000022 0.011168 0.009966 0.007507 0.006652 0.003326 0.012237 -0.026052 0.023178 -0.010323 -0.007281 -0.007228 -0.003502 0.8601 -0.5099 -0.0151 0.001 -0.0279 0.9996 0.5102 0.8598 0.0235 -0.0024 -0.0018 0.0042 -0.326 -0.241 0.567 -0.116 -0.086 0.202 -0.109 -0.08 0.189 1 C 13 -0.1539 -0.2334 0.9601 0.331 0.9034 0.2726 0.931 -0.3597 0.0618 -4.0E-4 -2.0E-4 6.0E-4 -0.057 -0.02 0.077 -0.02 -0.007 0.028 -0.019 -0.007 0.026 2 C 13 0.154 0.1814 0.9713 0.3304 0.917 -0.2236 0.9312 -0.3553 -0.0813 -4.0E-4 -2.0E-4 6.0E-4 -0.057 -0.02 0.077 -0.02 -0.007 0.028 -0.019 -0.007 0.026 3 C 13 -0.2529 -0.6629 0.7047 -7.0E-4 0.7285 0.685 0.9675 -0.1727 0.1847 -2.0E-4 -2.0E-4 5.0E-4 -0.128 -0.124 0.251 -0.046 -0.044 0.09 -0.043 -0.041 0.084 4 H 1 0.2528 0.6265 0.7373 -0.0017 0.7624 -0.6472 0.9675 -0.1624 -0.1938 -2.0E-4 -2.0E-4 5.0E-4 -0.128 -0.124 0.251 -0.046 -0.044 0.09 -0.043 -0.041 0.084 5 H 1 -0.2015 -0.3165 0.9269 0.9783 -0.0174 0.2067 -0.0493 0.9484 0.3131 -0.0023 -9.0E-4 0.0033 -0.089 -0.036 0.125 -0.032 -0.013 0.045 -0.03 -0.012 0.042 6 N 14 0.2362 0.9226 0.3051 -0.4507 -0.1741 0.8755 0.8608 -0.3443 0.3747 -5.0E-4 -3.0E-4 8.0E-4 -0.283 -0.137 0.42 -0.101 -0.049 0.15 -0.094 -0.046 0.14 7 H 1 0.2013 0.2649 0.943 0.9783 -0.0056 -0.2072 -0.0497 0.9643 -0.2603 -0.0023 -9.0E-4 0.0033 -0.089 -0.036 0.125 -0.032 -0.013 0.045 -0.03 -0.012 0.042 8 N 14 0.2364 0.9379 -0.2538 0.4503 0.1257 0.884 0.861 -0.3233 -0.3926 -5.0E-4 -3.0E-4 8.0E-4 -0.283 -0.137 0.42 -0.101 -0.049 0.15 -0.094 -0.046 0.14 9 H 1 -0.5793 -0.5432 0.6078 0.1869 0.6373 0.7477 0.7934 -0.5467 0.2676 -0.002 -0.0019 0.0039 -0.273 -0.25 0.522 -0.097 -0.089 0.186 -0.091 -0.083 0.174 10 C 13 0.5791 0.5124 0.6341 -0.1845 -0.6753 0.7141 0.7941 -0.5305 -0.2965 -0.002 -0.0019 0.0039 -0.272 -0.249 0.52 -0.097 -0.089 0.186 -0.091 -0.083 0.174 11 C 13 0.7204 0.2983 -0.6261 0.3955 0.5648 0.7242 -0.5697 0.7694 -0.2889 -0.0025 -0.0018 0.0044 -0.341 -0.244 0.585 -0.122 -0.087 0.209 -0.114 -0.081 0.195 12 C 13 -0.4749 0.1754 0.8624 0.4633 0.883 0.0755 0.7482 -0.4354 0.5006 -0.0014 -0.0013 0.0027 -0.729 -0.719 1.448 -0.26 -0.257 0.517 -0.243 -0.24 0.483 13 H 1 0.7213 0.2675 0.6389 -0.392 -0.6028 0.695 -0.571 0.7517 0.3299 -0.0025 -0.0018 0.0043 -0.339 -0.243 0.583 -0.121 -0.087 0.208 -0.113 -0.081 0.194 14 C 13 0.4528 -0.2621 0.8522 0.4848 0.8745 0.0114 0.7483 -0.408 -0.523 -0.0014 -0.0013 0.0027 -0.729 -0.719 1.448 -0.26 -0.257 0.517 -0.243 -0.24 0.483 15 H 1 -0.0013 -0.0267 0.9996 0.8959 0.444 0.013 -0.4442 0.8956 0.0233 -0.0031 -0.0015 0.0045 -0.41 -0.2 0.61 -0.146 -0.071 0.218 -0.137 -0.067 0.203 16 C 13 0.7617 -0.0689 -0.6442 0.5228 0.6527 0.5483 -0.3827 0.7545 -0.5332 -0.0018 -0.0016 0.0034 -0.978 -0.851 1.828 -0.349 -0.304 0.652 -0.326 -0.284 0.61 17 H 1 0.7624 -0.1021 0.639 0.5217 0.6811 -0.5137 -0.3828 0.725 0.5726 -0.0018 -0.0016 0.0034 -0.978 -0.851 1.829 -0.349 -0.304 0.653 -0.326 -0.284 0.61 18 H 1 3.0E-4 -0.0266 0.9996 0.3712 0.9282 0.0246 0.9286 -0.371 -0.0102 -0.0019 -9.0E-4 0.0028 -0.33 -0.154 0.484 -0.118 -0.055 0.173 -0.11 -0.051 0.161 19 B 11 -0.0135 -0.0322 0.9994 0.9048 0.425 0.0259 -0.4256 0.9046 0.0234 -0.0208 -0.0207 0.0415 1.504 1.497 -3.001 0.537 0.534 -1.071 0.502 0.499 -1.001 20 O 17 -1.0E-4 -0.0272 0.9996 0.1952 0.9804 0.0267 0.9808 -0.1951 -0.0052 -0.0028 -0.0023 0.0051 -1.512 -1.225 2.737 -0.539 -0.437 0.976 -0.504 -0.409 0.913 21 H 1 -7.0E-4 -0.025 0.9997 0.6698 0.7423 0.019 0.7425 -0.6696 -0.0163 -0.3415 -0.3356 0.6771 -13.171 -12.943 26.114 -4.7 -4.618 9.318 -4.394 -4.317 8.711 22 N 14 0.9135 -0.3792 -0.1477 0.2155 0.7587 -0.6147 0.3451 0.5297 0.7748 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0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7538 0.7537 0.7537 0.7537 0.7538 0.7537 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 open 1 1 1 -692.932973010266 -692.932973213848 -0.000000203582 -692.932973225755 -0.000000011908 -692.932973226672 -0.000000000917 -692.932973227029 -0.000000000357 -692.932973227065 -0.000000000035 -692.932973227052 0.000000000013 -692.932973227 7 0.7538 6.854229122071e+02 -3.741863228037e+03 1.296932906672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644496 LenY= 1572538430 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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0.56350 0.56866 0.58313 0.60259 0.60399 0.61320 0.63209 0.64589 0.64834 0.66409 0.67649 0.68459 0.68851 0.70724 0.71332 0.72340 0.73086 0.73766 0.74807 0.75037 0.75114 0.75286 0.75821 0.76383 0.77480 0.78012 0.78524 0.78987 0.79268 0.79848 0.81004 0.81197 0.81729 0.82236 0.83360 0.83572 0.84203 0.85720 0.86314 0.88210 0.88931 0.89618 0.90197 0.93596 0.94025 0.95805 0.98047 0.99483 1.00012 1.00446 1.01582 1.03370 1.06421 1.07974 1.08898 1.11175 1.13223 1.13429 1.14946 1.15700 1.17900 1.20181 1.20350 1.23991 1.24500 1.26567 1.30184 1.30946 1.34063 1.34575 1.35116 1.35706 1.36601 1.37740 1.38678 1.40681 1.42063 1.42758 1.43116 1.43669 1.50125 1.54683 1.55705 1.58131 1.58709 1.60095 1.61339 1.63600 1.64355 1.65057 1.66015 1.67484 1.71023 1.71700 1.72730 1.75313 1.76440 1.77001 1.80002 1.80172 1.82520 1.83517 1.84971 1.86372 1.87437 1.88174 1.88552 1.89823 1.91432 1.92642 1.93126 1.93857 1.94083 1.95319 1.95829 1.96280 1.97011 1.97976 1.98477 1.99466 2.00805 2.02118 2.03530 2.04664 2.06210 2.08304 2.08483 2.09926 2.10371 2.11729 2.12044 2.12433 2.13739 2.15968 2.18564 2.20560 2.21971 2.23025 2.24257 2.26814 2.27744 2.29552 2.30465 2.30596 2.31512 2.37453 2.39057 2.40467 2.42028 2.42184 2.43057 2.44108 2.44943 2.46868 2.50105 2.50628 2.51634 2.53298 2.53994 2.54297 2.58588 2.61908 2.63645 2.70386 2.74098 2.74507 2.75616 2.76677 2.76993 2.77963 2.79158 2.80272 2.81059 2.82769 2.82878 2.86638 2.87867 2.89021 2.91622 2.93197 2.93776 2.95882 2.98315 3.00072 3.00572 3.02099 3.04294 3.05713 3.10944 3.17001 3.18365 3.18998 3.27790 3.28011 3.33007 3.38121 3.38453 3.48530 3.56058 3.59279 3.68093 3.78754 2-A. -3.98533373e+00 -3.39634733e-01 -6.23345399e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1297 -0.8633 -0.1584 10.1677 -65.6164 -100.2910 -95.8532 0.2166 -1.3651 -5.5092 21.6372 -13.0375 -8.5997 0.2166 -1.3651 -5.5092 -175.1185 0.6203 1.3373 -68.1018 -6.2773 8.1067 11.9934 1.6274 0.4149 -0.7091 -3808.8927 -826.4703 -562.9337 116.7262 -35.1348 30.1589 -29.1919 4.6417 -2.9444 -843.7557 -893.3991 -230.2760 -46.4105 -4.4920 7.9662 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -692.9329732 0.753815 0. 0.75001 5.743E-9 6.789E-6 16.0269603,-12.0313254,-3.9956348,0.5960086,1.4367939,-1.8522209 C01 [X(C11H17B1N3O1)] -3.9869127 0.2911777 -0.1478693 -0.000010780 -0.000011545 0.000015968 -0.000013369 0.000007608 -0.000003674 -0.000002955 -0.000008529 0.000008871 -0.000000362 -0.000001394 -0.000003328 -0.000001087 0.000000962 -0.000000638 0.000002181 0.000010597 -0.000008469 0.000002356 0.000001428 -0.000001131 0.000012860 -0.000000993 -0.000001186 -0.000004514 -0.000000345 0.000002134 -0.000004563 -0.000002516 0.000010378 0.000001028 0.000001031 0.000003888 -0.000003032 0.000006324 -0.000000644 -0.000000351 -0.000002612 0.000000556 0.000000352 0.000007703 0.000004174 -0.000001669 0.000001269 0.000002134 -0.000000540 -0.000011719 -0.000003713 0.000002483 -0.000003466 -0.000001022 0.000000994 0.000001172 -0.000001708 0.000027340 0.000008496 -0.000034459 -0.000000507 0.000013425 -0.000001282 -0.000003842 -0.000007924 0.000008108 -0.000011270 0.000006542 0.000001620 0.000006333 -0.000001771 -0.000004118 0.000003241 -0.000002162 -0.000004696 -0.000002278 -0.000001401 0.000001014 -0.000001905 0.000002191 0.000002393 -0.000003535 0.000000037 -0.000000236 0.000002447 -0.000000521 0.000001472 0.000004253 -0.000001272 0.000002574 0.000005703 -0.000002194 0.000003701 -0.000001747 -0.000004337 0.000001384 -0.000002016 -0.000003744 0.000001508 -0.000001248 -0.000000339 -0.000001577 200.94819999999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;27,23,30,22/E:(1,2)(3,4)(5,6)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;1.3/rA:33nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HNCHHHC3HHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s23;s23;s23;s22;s27;s27;s22;s30;s30;s30;/rC:-2.5067,.4391,-.0541;-4.3728,-.7727,.2932;-4.7344,.3492,-.3815;-4.9662,-1.6073,.6525;-5.705,.6895,-.7275;-3.009,-.6851,.48;-2.4063,-1.3576,.9455;-3.5705,1.0694,-.5756;-3.4837,1.9645,-1.0418;-.3002,.4513,1.3075;-.2945,-.0129,-1.2987;.5915,-.5477,1.4353;-.6006,.9711,2.2286;.6105,-.9811,-1.0734;-.5932,.1565,-2.343;1.1201,-1.3142,.2784;1.0299,-.8383,2.3972;1.058,-1.5778,-1.8765;-.9448,.8566,-.1077;1.949,-2.2,.4402;-.9185,2.0682,-.3391;3.1723,.7936,-.0548;3.768,.0984,-1.167;3.7829,-.983,-.9596;3.1645,.2647,-2.0705;4.8034,.4385,-1.3732;2.5805,2.0196,-.2689;2.1103,2.1598,-1.2458;2.0964,2.4757,.5987;3.7513,.5093,1.2331;3.1381,.9681,2.0217;3.7644,-.5794,1.3984;4.7856,.8987,1.3276; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 93 C1[X(C11H17BN3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.94819999999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;27,23,30,22/E:(1,2)(3,4)(5,6)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;1.3/rA:33nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HNCHHHC3HHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s23;s23;s23;s22;s27;s27;s22;s30;s30;s30;/rC:-2.5067,.4391,-.0541;-4.3728,-.7727,.2932;-4.7344,.3492,-.3815;-4.9662,-1.6073,.6525;-5.705,.6895,-.7275;-3.009,-.6851,.48;-2.4063,-1.3576,.9455;-3.5705,1.0694,-.5756;-3.4837,1.9645,-1.0418;-.3002,.4513,1.3075;-.2945,-.0129,-1.2987;.5915,-.5477,1.4353;-.6006,.9711,2.2286;.6105,-.9811,-1.0734;-.5932,.1565,-2.343;1.1201,-1.3142,.2784;1.0299,-.8383,2.3972;1.058,-1.5778,-1.8765;-.9448,.8566,-.1077;1.949,-2.2,.4402;-.9185,2.0682,-.3391;3.1723,.7936,-.0548;3.768,.0984,-1.167;3.7829,-.983,-.9596;3.1645,.2647,-2.0705;4.8034,.4385,-1.3732;2.5805,2.0196,-.2689;2.1103,2.1598,-1.2458;2.0964,2.4757,.5987;3.7513,.5093,1.2331;3.1381,.9681,2.0217;3.7644,-.5794,1.3984;4.7856,.8987,1.3276; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 1 14 12 1 1 1 12 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 1 2 0 1 1 1 0 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_TMA_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 20 20 22 22 22 23 23 23 27 27 30 30 30 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 21 24 32 23 27 30 24 25 26 28 29 31 32 33 1.3421 1.342 1.6176 1.3582 1.0852 1.3794 1.0851 1.3825 1.0159 1.0129 1.3452 1.0995 1.6071 1.3443 1.0993 1.6116 1.4851 1.0963 1.4826 1.0961 1.2239 1.2338 2.6084 2.6154 1.4405 1.3781 1.4404 1.1012 1.0992 1.1092 1.0932 1.0932 1.0992 1.1013 1.1092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 16 16 24 23 23 27 22 22 22 24 24 25 20 22 22 28 22 22 22 31 31 32 20 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 20 20 20 22 22 22 23 23 23 23 23 23 24 27 27 27 30 30 30 30 30 30 32 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 24 32 32 27 30 30 24 25 26 25 26 26 23 28 29 29 31 32 33 32 33 33 30 104.5604 126.2097 129.1434 130.8545 106.143 123.0016 130.9621 106.0153 123.0215 111.6766 120.9804 127.3404 111.6034 121.7394 126.6566 116.9173 122.4665 120.5913 116.9428 122.4356 120.6139 123.0439 123.0426 113.8528 123.0954 122.9709 113.9149 118.1636 120.7717 121.0638 107.0379 105.955 106.2743 110.665 113.8451 112.494 93.8698 94.0151 54.5123 119.141 115.3977 119.1489 109.5157 109.5499 112.431 108.1105 108.8749 108.2568 123.3497 115.9553 115.9778 117.7243 109.5632 109.5174 112.4417 108.1506 108.212 108.8547 123.3224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 12 12 14 14 16 32 16 24 27 27 27 30 30 30 23 23 30 30 23 23 23 27 27 27 22 25 26 22 31 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 30 30 30 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 24 24 32 32 23 23 23 23 23 23 27 27 27 27 30 30 30 30 30 30 24 24 24 32 32 32 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 24 32 24 32 23 23 30 30 24 25 26 24 25 26 28 29 28 29 31 32 33 31 32 33 20 20 20 20 20 20 0.3773 179.8288 -176.486 2.9655 -0.3529 179.3833 176.3837 -3.8801 -40.7297 77.4023 -162.7308 143.1859 -98.6821 21.1848 0.0695 179.6915 -179.5855 0.0364 -0.2639 -179.6724 -179.9528 0.6387 0.2011 -179.5193 179.8606 0.1402 -178.1993 -1.2071 3.6078 -179.4 110.9115 -4.1035 -131.9654 -67.2166 177.7684 49.9065 179.3104 0.9814 -1.6929 179.978 -112.5453 3.1465 131.7425 66.4154 -177.8928 -49.2968 -1.6432 178.6868 -178.8867 1.4434 0.6436 -179.6874 179.1102 -1.2209 -117.2848 -62.6327 63.0549 117.707 20.2436 -71.9319 -20.2783 71.6154 -154.9849 -36.5715 83.8422 53.1258 171.5391 -68.0472 32.372 176.736 -176.795 -32.4311 -171.7292 -53.258 67.8976 36.3838 154.855 -83.9894 32.5654 -86.7387 155.8644 -32.0056 87.3393 -155.3058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00074 0.00120 0.00147 0.00178 0.00291 0.00392 0.00719 0.00797 0.00874 0.00915 0.00959 0.01064 0.01310 0.01373 0.01482 0.01843 0.01949 0.02036 0.02093 0.02252 0.02283 0.02318 0.02638 0.02969 0.03464 0.03895 0.03948 0.04381 0.04507 0.04631 0.05365 0.05543 0.05646 0.06625 0.08377 0.09240 0.09642 0.09815 0.09927 0.10198 0.10548 0.10580 0.10594 0.10704 0.11063 0.11319 0.11527 0.11964 0.12191 0.12688 0.14480 0.15191 0.15878 0.17969 0.18806 0.19115 0.19712 0.20290 0.20765 0.21543 0.22345 0.23224 0.23896 0.26073 0.29406 0.30535 0.31272 0.31697 0.32547 0.34332 0.34587 0.34661 0.34672 0.34905 0.35481 0.35617 0.36098 0.36427 0.36496 0.36751 0.38172 0.38442 0.38555 0.42895 0.46158 0.47094 0.47954 0.48387 0.48896 0.55044 0.60375 0.61857 0.84998 Angle between quadratic step and forces= 75.88 degrees. 1 2 0.00054871 0.00000017 0.00000009 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 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.53627 2.53601 3.05680 2.56671 2.05071 2.60667 2.05057 2.61248 1.91985 1.91419 2.54199 2.07767 3.03698 2.54040 2.07747 3.04544 2.80635 2.07175 2.80167 2.07125 2.31278 2.33149 4.92918 4.94243 2.72212 2.60420 2.72193 2.08100 2.07719 2.09602 2.06579 2.06587 2.07728 2.08108 2.09607 1.82492 2.20277 2.25398 2.28384 1.85254 2.14678 2.28572 1.85032 2.14713 1.94912 2.11151 2.22251 1.94785 2.12475 2.21058 2.04059 2.13744 2.10471 2.04104 2.13690 2.10511 2.14752 2.14750 1.98711 2.14842 2.14625 1.98819 2.06234 2.10786 2.11296 1.86816 1.84926 1.85484 1.93147 1.98697 1.96339 1.63834 1.64087 0.95142 2.07940 2.01407 2.07954 1.91141 1.91201 1.96229 1.88688 1.90022 1.88944 2.15286 2.02380 2.02419 2.05468 1.91224 1.91144 1.96248 1.88758 1.88866 1.89987 2.15238 0.00658 3.13860 -3.08026 0.05176 -0.00616 3.13083 3.07848 -0.06772 -0.71087 1.35093 -2.84019 2.49907 -1.72233 0.36974 0.00121 3.13621 -3.13436 0.00064 -0.00461 -3.13587 -3.14077 0.01115 0.00351 -3.13320 3.13916 0.00245 -3.11017 -0.02107 0.06297 -3.13112 1.93577 -0.07162 -2.30323 -1.17315 3.10264 0.87103 3.12956 0.01713 -0.02955 3.14121 -1.96429 0.05492 2.29934 1.15917 -3.10482 -0.86039 -0.02868 3.11867 -3.12216 0.02519 0.01123 -3.13614 3.12606 -0.02131 -2.04701 -1.09315 1.10052 2.05438 0.35332 -1.25545 -0.35392 1.24993 -2.70500 -0.63829 1.46332 0.92722 2.99392 -1.18765 0.56500 3.08462 -3.08566 -0.56603 -2.99724 -0.92953 1.18504 0.63502 2.70273 -1.46589 0.56837 -1.51388 2.72035 -0.55860 1.52436 -2.71060 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001853 0.000549 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.253801e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 325 A 309 A 309 519 325 59 58 1066.6011384393 33 33 33 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 -0.0267025085 0.000000 2.252041 0.000000 2.253514 1.358246 0.000000 3.276607 1.085189 2.225041 0.000000 3.278050 2.225917 1.085115 2.779470 0.000000 1.342135 1.379392 2.188466 2.170476 3.258266 0.000000 2.058448 2.152875 3.177195 2.588715 4.227426 1.015942 0.000000 1.342000 2.189099 1.382468 3.258988 2.173408 2.123183 3.091820 0.000000 2.063307 3.172577 2.146943 4.222082 2.580386 3.092211 4.018281 1.012946 0.000000 2.592830 4.371932 4.746186 5.141869 5.780169 3.051871 2.799814 3.823999 4.236067 0.000000 2.578168 4.443462 4.548102 5.307935 5.485719 3.314185 3.362174 3.525063 3.761278 2.647258 0.000000 3.576405 5.098998 5.698355 5.711723 6.771599 3.727591 3.143661 4.897012 5.390263 1.345164 2.923328 0.000000 3.021046 4.584372 4.928316 5.309491 5.905302 3.406028 3.214001 4.085711 4.471543 1.099458 3.674741 2.087421 0.000000 3.573865 5.171526 5.551272 5.871170 6.541872 3.949811 3.649469 4.683235 5.043828 2.924034 1.344323 2.545942 4.022573 0.000000 2.996725 4.700932 4.586294 5.586345 5.387420 3.809654 4.048956 3.580659 3.649252 3.674163 1.099349 4.021865 4.643640 2.086871 0.000000 4.042034 5.519605 6.121957 6.104868 7.183944 4.181588 3.589209 5.330328 5.804164 2.488657 2.486326 1.485056 3.462214 1.482581 3.459833 0.000000 4.488635 5.798338 6.508417 6.291956 7.580043 4.473444 3.766237 5.800023 6.328950 2.149332 4.011889 1.096324 2.441529 3.498801 5.108259 2.173498 0.000000 4.482868 5.903403 6.284981 6.533629 7.224939 4.784373 4.473645 5.488457 5.820010 4.012506 2.147627 3.499543 5.108817 1.096060 2.439734 2.171836 4.337324 0.000000 1.617590 3.816650 3.833247 4.777051 4.803287 2.642528 2.854416 2.675492 2.923396 1.607099 1.611579 2.590981 2.364318 2.593912 2.368591 3.020790 3.612040 3.614706 0.000000 5.202090 6.482593 7.200127 6.943791 8.264159 5.184352 4.464656 6.495006 7.003853 3.583351 3.583384 2.358599 4.444633 2.359750 4.445513 1.223868 2.555149 2.558922 4.244621 0.000000 2.292891 4.516942 4.185423 5.556605 4.996176 3.552662 3.949613 2.843603 2.661722 2.389166 2.375036 3.503089 2.810306 3.489247 2.788494 3.997215 4.442031 4.423053 1.233773 5.200694 0.000000 5.690030 7.713868 7.925970 8.514694 8.903376 6.378140 6.062081 6.768472 6.829954 3.745833 3.770473 3.268027 4.413657 3.278697 4.452094 2.960606 3.642178 3.662279 4.117934 3.271574 4.294228 0.000000 6.381685 8.316503 8.542317 9.083300 9.501595 7.018080 6.686113 7.425998 7.489034 4.774694 4.066162 4.156844 5.601443 3.338244 4.517390 3.331027 4.591092 3.264526 4.889500 3.342858 5.150600 1.440482 0.000000 6.511589 8.254079 8.640257 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4.564309 3.484818 3.539199 3.920697 4.840155 3.933786 3.510976 4.677211 3.162911 2.100667 2.646400 3.571630 2.320122 3.198716 1.093166 0.000000 5.075652 7.245465 7.221044 8.158069 8.112422 6.005799 5.923553 5.955668 5.838730 3.216222 3.938207 3.479283 3.492010 4.117399 4.611556 3.926673 3.918490 4.861649 3.517041 4.680681 3.183643 2.100957 3.400447 4.151449 3.626845 3.919925 1.093212 1.871377 0.000000 6.389351 8.278207 8.639475 8.989561 9.659089 6.906160 6.440807 7.562607 7.722588 4.052564 4.801173 3.338040 4.488128 4.172054 5.638098 3.340643 3.252292 4.612984 4.896089 3.349289 5.168082 1.440385 2.435056 2.652493 3.364248 2.811500 2.430536 3.400235 2.647148 0.000000 6.037554 7.901426 8.254431 8.613214 9.264777 6.549549 6.107991 7.194493 7.363854 3.549484 4.875458 3.021063 3.744435 4.446107 5.799332 3.510049 2.801594 5.099458 4.606181 3.735286 4.820758 2.084084 3.364616 3.620814 4.152313 3.818189 2.581300 3.626637 2.320014 1.099247 0.000000 6.517104 8.214185 8.732707 8.822466 9.787666 6.836121 6.235991 7.772685 8.059829 4.194144 4.906108 3.173211 4.705947 4.027203 5.790407 2.964208 2.922642 4.364230 5.148449 2.615420 5.653129 2.085039 2.653450 2.392362 3.620242 3.130107 3.306945 4.150979 3.571358 1.101261 1.781947 0.000000 7.436220 9.366997 9.687846 10.091260 10.692049 7.998883 7.547188 8.571748 8.667868 5.105446 5.791020 4.437800 5.461522 5.170103 6.554100 4.408345 4.273945 5.504022 5.907572 4.293715 6.056626 2.127159 2.810497 3.126842 3.818004 2.739748 2.944086 3.920443 3.201517 1.109191 1.789072 1.797940 0.000000 C11H17BN3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.94819999999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;27,23,30,22/E:(1,2)(3,4)(5,6)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;1.3/rA:33nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HNCHHHC3HHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s23;s23;s23;s22;s27;s27;s22;s30;s30;s30;/rC:-2.4972,-.4283,-.1346;-4.3702,.8197,-.0581;-4.7321,-.4727,.1508;-4.9661,1.7256,-.101;-5.7054,-.9195,.3254;-3.0018,.8115,-.232;-2.3978,1.6099,-.4049;-3.5638,-1.2097,.0951;-3.4759,-2.213,.2035;-.2633,.0667,-1.3542;-.3165,-.4552,1.2406;.6188,1.0464,-1.0867;-.5385,-.0811,-2.4083;.5813,.5315,1.4064;-.6345,-.9962,2.1432;1.1144,1.3382,.2825;1.0733,1.6705,-1.8651;1.0051,.7946,2.3823;-.9318,-.8308,-.2008;1.9358,2.2248,.4754;-.8958,-2.0429,-.4281;3.1844,-.7378,-.1305;3.7489,-.4958,1.1725;3.7551,.5866,1.3754;3.1291,-.9834,1.9382;4.7838,-.884,1.2642;2.6031,-1.9592,-.3937;2.1147,-2.449,.4529;2.1424,-2.0679,-1.3791;3.7862,.0002,-1.2112;3.1948,-.1404,-2.1271;3.7896,1.0739,-.9665;4.8268,-.3238,-1.4174; 1.2077542 0.2692505 0.2553010 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= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -692.932973227052 -692.932973227 1 0.7538 6.854229116624e+02 -3.741863229866e+03 1.296932909046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644496 LenY= 1572538430 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. 0.7538 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9968 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.93D-14 1.00D-09 XBig12= 1.68D+02 3.84D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 1.91D+01 1.11D+00. 99 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 5.84D-01 1.53D-01. 99 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 1.00D-02 1.60D-02. 99 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 1.22D-04 1.87D-03. 99 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 1.28D-06 1.24D-04. 99 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 9.90D-09 9.39D-06. 52 vectors produced by pass 7 Test12= 2.93D-14 1.00D-09 XBig12= 1.01D-10 7.78D-07. 5 vectors produced by pass 8 Test12= 2.93D-14 1.00D-09 XBig12= 1.00D-12 9.48D-08. 3 vectors produced by pass 9 Test12= 2.93D-14 1.00D-09 XBig12= 1.12D-14 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 753 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.80 Bohr**3. 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Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C11H17BN3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.94819999999999 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chk=22_TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 1 14 12 1 1 1 12 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 1 2 0 1 1 1 0 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_TMA_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 59 58 1066.6011384393 33 33 33 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 -0.0267025085 0.000000 2.252041 0.000000 2.253514 1.358246 0.000000 3.276607 1.085189 2.225041 0.000000 3.278050 2.225917 1.085115 2.779470 0.000000 1.342135 1.379392 2.188466 2.170476 3.258266 0.000000 2.058448 2.152875 3.177195 2.588715 4.227426 1.015942 0.000000 1.342000 2.189099 1.382468 3.258988 2.173408 2.123183 3.091820 0.000000 2.063307 3.172577 2.146943 4.222082 2.580386 3.092211 4.018281 1.012946 0.000000 2.592830 4.371932 4.746186 5.141869 5.780169 3.051871 2.799814 3.823999 4.236067 0.000000 2.578168 4.443462 4.548102 5.307935 5.485719 3.314185 3.362174 3.525063 3.761278 2.647258 0.000000 3.576405 5.098998 5.698355 5.711723 6.771599 3.727591 3.143661 4.897012 5.390263 1.345164 2.923328 0.000000 3.021046 4.584372 4.928316 5.309491 5.905302 3.406028 3.214001 4.085711 4.471543 1.099458 3.674741 2.087421 0.000000 3.573865 5.171526 5.551272 5.871170 6.541872 3.949811 3.649469 4.683235 5.043828 2.924034 1.344323 2.545942 4.022573 0.000000 2.996725 4.700932 4.586294 5.586345 5.387420 3.809654 4.048956 3.580659 3.649252 3.674163 1.099349 4.021865 4.643640 2.086871 0.000000 4.042034 5.519605 6.121957 6.104868 7.183944 4.181588 3.589209 5.330328 5.804164 2.488657 2.486326 1.485056 3.462214 1.482581 3.459833 0.000000 4.488635 5.798338 6.508417 6.291956 7.580043 4.473444 3.766237 5.800023 6.328950 2.149332 4.011889 1.096324 2.441529 3.498801 5.108259 2.173498 0.000000 4.482868 5.903403 6.284981 6.533629 7.224939 4.784373 4.473645 5.488457 5.820010 4.012506 2.147627 3.499543 5.108817 1.096060 2.439734 2.171836 4.337324 0.000000 1.617590 3.816650 3.833247 4.777051 4.803287 2.642528 2.854416 2.675492 2.923396 1.607099 1.611579 2.590981 2.364318 2.593912 2.368591 3.020790 3.612040 3.614706 0.000000 5.202090 6.482593 7.200127 6.943791 8.264159 5.184352 4.464656 6.495006 7.003853 3.583351 3.583384 2.358599 4.444633 2.359750 4.445513 1.223868 2.555149 2.558922 4.244621 0.000000 2.292891 4.516942 4.185423 5.556605 4.996176 3.552662 3.949613 2.843603 2.661722 2.389166 2.375036 3.503089 2.810306 3.489247 2.788494 3.997215 4.442031 4.423053 1.233773 5.200694 0.000000 5.690030 7.713868 7.925970 8.514694 8.903376 6.378140 6.062081 6.768472 6.829954 3.745833 3.770473 3.268027 4.413657 3.278697 4.452094 2.960606 3.642178 3.662279 4.117934 3.271574 4.294228 0.000000 6.381685 8.316503 8.542317 9.083300 9.501595 7.018080 6.686113 7.425998 7.489034 4.774694 4.066162 4.156844 5.601443 3.338244 4.517390 3.331027 4.591092 3.264526 4.889500 3.342858 5.150600 1.440482 0.000000 6.511589 8.254079 8.640257 8.918275 9.636994 6.949125 6.486561 7.644066 7.842109 4.885525 4.204937 4.013690 5.761762 3.174460 4.728973 2.955091 4.343710 2.935922 5.143998 2.608411 5.638958 2.085068 1.101216 0.000000 6.021551 7.967167 8.077977 8.776592 8.980708 6.746807 6.539292 6.945692 6.938823 4.842567 3.554972 4.423962 5.758290 3.011547 3.769194 3.491424 5.072898 2.805353 4.592340 3.722422 4.787649 2.083969 1.099203 1.781423 0.000000 7.428118 9.404641 9.589660 10.184989 10.531210 8.107379 7.783420 8.435373 8.432972 5.764781 5.118393 5.157530 6.516098 4.436843 5.490335 4.400700 5.485020 4.283321 5.900661 4.289296 6.038648 2.127096 1.109167 1.798110 1.789523 0.000000 5.331345 7.514099 7.504067 8.423519 8.404092 6.254446 6.143925 6.231449 6.113535 3.639064 3.668356 3.667591 4.178052 3.678571 4.224379 3.680500 4.204762 4.224140 3.715671 4.325094 3.500065 1.378084 2.430523 3.307262 2.581943 2.942835 0.000000 5.069225 7.280028 7.132680 8.238371 7.969243 6.105584 6.129659 5.823117 5.601136 3.904925 3.241319 4.101855 4.564309 3.484818 3.539199 3.920697 4.840155 3.933786 3.510976 4.677211 3.162911 2.100667 2.646400 3.571630 2.320122 3.198716 1.093166 0.000000 5.075652 7.245465 7.221044 8.158069 8.112422 6.005799 5.923553 5.955668 5.838730 3.216222 3.938207 3.479283 3.492010 4.117399 4.611556 3.926673 3.918490 4.861649 3.517041 4.680681 3.183643 2.100957 3.400447 4.151449 3.626845 3.919925 1.093212 1.871377 0.000000 6.389351 8.278207 8.639475 8.989561 9.659089 6.906160 6.440807 7.562607 7.722588 4.052564 4.801173 3.338040 4.488128 4.172054 5.638098 3.340643 3.252292 4.612984 4.896089 3.349289 5.168082 1.440385 2.435056 2.652493 3.364248 2.811500 2.430536 3.400235 2.647148 0.000000 6.037554 7.901426 8.254431 8.613214 9.264777 6.549549 6.107991 7.194493 7.363854 3.549484 4.875458 3.021063 3.744435 4.446107 5.799332 3.510049 2.801594 5.099458 4.606181 3.735286 4.820758 2.084084 3.364616 3.620814 4.152313 3.818189 2.581300 3.626637 2.320014 1.099247 0.000000 6.517104 8.214185 8.732707 8.822466 9.787666 6.836121 6.235991 7.772685 8.059829 4.194144 4.906108 3.173211 4.705947 4.027203 5.790407 2.964208 2.922642 4.364230 5.148449 2.615420 5.653129 2.085039 2.653450 2.392362 3.620242 3.130107 3.306945 4.150979 3.571358 1.101261 1.781947 0.000000 7.436220 9.366997 9.687846 10.091260 10.692049 7.998883 7.547188 8.571748 8.667868 5.105446 5.791020 4.437800 5.461522 5.170103 6.554100 4.408345 4.273945 5.504022 5.907572 4.293715 6.056626 2.127159 2.810497 3.126842 3.818004 2.739748 2.944086 3.920443 3.201517 1.109191 1.789072 1.797940 0.000000 C11H17BN3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.94819999999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;27,23,30,22/E:(1,2)(3,4)(5,6)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1;1.3/rA:33nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1HNCHHHC3HHCHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;;s22;s23;s23;s23;s22;s27;s27;s22;s30;s30;s30;/rC:-2.4972,-.4283,-.1346;-4.3702,.8197,-.0581;-4.7321,-.4727,.1508;-4.9661,1.7256,-.101;-5.7054,-.9195,.3254;-3.0018,.8115,-.232;-2.3978,1.6099,-.4049;-3.5638,-1.2097,.0951;-3.4759,-2.213,.2035;-.2633,.0667,-1.3542;-.3165,-.4552,1.2406;.6188,1.0464,-1.0867;-.5385,-.0811,-2.4083;.5813,.5315,1.4064;-.6345,-.9962,2.1432;1.1144,1.3382,.2825;1.0733,1.6705,-1.8651;1.0051,.7946,2.3823;-.9318,-.8308,-.2008;1.9358,2.2248,.4754;-.8958,-2.0429,-.4281;3.1844,-.7378,-.1305;3.7489,-.4958,1.1725;3.7551,.5866,1.3754;3.1291,-.9834,1.9382;4.7838,-.884,1.2642;2.6031,-1.9592,-.3937;2.1147,-2.449,.4529;2.1424,-2.0679,-1.3791;3.7862,.0002,-1.2112;3.1948,-.1404,-2.1271;3.7896,1.0739,-.9665;4.8268,-.3238,-1.4174; 1.2077542 0.2692505 0.2553010 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= 824 824 824 824 824 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -693.329067923797 -693.505382348199 -0.176314424403 -693.688367314287 -0.182984966087 -693.688667976544 -0.000300662258 -693.688732387344 -0.000064410800 -693.688745210065 -0.000012822720 -693.688746710065 -0.000001500001 -693.688747267157 -0.000000557092 -693.688747450894 -0.000000183737 -693.688747494221 -0.000000043327 -693.688747505867 -0.000000011646 -693.688747507089 -0.000000001222 -693.688747507214 -0.000000000125 -693.688747507281 -0.000000000068 -693.688747507 14 0.7546 6.899145725403e+02 -3.747604605851e+03 1.297426849873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571464960 LenY= 1570773568 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. 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H N H N H C C C H C H C H H B O H N C H H H C H H C H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 1 14 13 1 1 1 13 1 1 13 1 1 1 0.00351 0.00010 0.00003 0.00001 0.00000 0.00009 0.00001 -0.00011 0.00000 0.00081 0.00076 -0.00014 0.00001 -0.00016 0.00001 -0.00048 -0.00004 -0.00003 0.00217 0.00251 0.00108 0.02989 -0.00196 0.00090 0.00118 0.00551 0.10077 -0.00501 -0.00502 -0.00187 0.00118 0.00092 0.00555 3.94034 0.11772 0.03034 0.03695 0.01134 0.03043 0.03679 -0.03646 0.01993 0.91339 0.85170 -0.15892 0.04050 -0.17506 0.06124 -0.54117 -0.15692 -0.13832 3.11030 -1.52106 4.84769 9.65858 -2.20253 4.03960 5.27423 24.64534 113.28410 -22.40513 -22.42672 -2.10336 5.26353 4.11087 24.80697 1.40601 0.04201 0.01083 0.01318 0.00405 0.01086 0.01313 -0.01301 0.00711 0.32592 0.30391 -0.05671 0.01445 -0.06246 0.02185 -0.19310 -0.05599 -0.04936 1.10983 -0.54275 1.72978 3.44642 -0.78592 1.44143 1.88198 8.79407 40.42258 -7.99471 -8.00241 -0.75053 1.87816 1.46686 8.85174 1.31436 0.03927 0.01012 0.01232 0.00378 0.01015 0.01227 -0.01216 0.00665 0.30467 0.28410 -0.05301 0.01351 -0.05839 0.02043 -0.18052 -0.05234 -0.04614 1.03748 -0.50737 1.61702 3.22175 -0.73468 1.34746 1.75929 8.22080 37.78751 -7.47355 -7.48075 -0.70161 1.75572 1.37124 8.27472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.003496 0.000629 0.000682 0.000370 0.000461 0.000937 0.000709 0.001204 0.001170 0.002583 0.002373 0.000928 0.001331 0.000789 0.001411 0.000554 -0.000985 -0.000875 0.003799 0.016174 0.005281 0.258677 -0.010494 -0.003371 -0.006683 0.001410 0.369682 -0.001912 -0.003862 -0.010075 -0.006540 -0.003185 0.001851 -0.001729 -0.000241 -0.000287 -0.000119 -0.000224 0.000017 -0.000039 -0.000311 -0.000562 -0.001468 -0.001834 0.002138 -0.000871 0.001286 -0.001506 0.002423 0.001635 -0.000183 -0.001011 0.025018 -0.002176 0.068694 -0.002929 0.001066 -0.004850 -0.003465 0.030413 -0.010593 -0.034825 0.005641 0.000385 0.006927 -0.000790 -0.001767 -0.000389 -0.000394 -0.000251 -0.000237 -0.000954 -0.000671 -0.000893 -0.000608 -0.001115 -0.000539 -0.003067 -0.000460 -0.002076 0.000094 -0.002976 -0.000650 0.001058 -0.002788 -0.041191 -0.003105 -0.327371 0.013423 0.002305 0.011533 0.002055 -0.400096 0.012505 0.038687 0.004434 0.006156 -0.003741 -0.001061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.001344 -0.000326 -0.000152 -0.000263 -0.000062 -0.000805 -0.000809 -0.000017 0.000165 -0.001615 -0.000794 -0.005530 -0.001529 -0.004499 -0.000634 -0.001483 -0.001997 -0.001370 -0.001808 -0.063893 0.000377 -0.490551 0.005301 0.003005 0.000088 0.003248 -0.600051 -0.005948 -0.020566 0.008648 0.001217 0.004551 0.006257 -0.000266 -0.000044 -0.000066 -0.000016 -0.000056 -0.000026 0.000059 -0.000144 -0.000181 0.001196 -0.001650 0.000461 0.001968 -0.002562 -0.002298 -0.000274 0.001215 -0.001939 -0.000311 -0.012731 0.000109 -0.092715 0.008336 0.003923 0.002089 0.007982 -0.113215 -0.036077 0.029633 -0.006074 -0.002330 -0.002415 -0.005961 0.000143 0.000013 -0.000001 0.000009 0.000005 -0.000105 -0.000013 -0.000024 -0.000014 -0.000665 0.000296 0.000028 -0.001036 0.001756 0.000569 0.001178 -0.002016 0.002133 0.000342 0.013748 0.000182 0.077841 0.008283 0.007802 0.003634 0.002552 0.083942 -0.038473 0.017012 -0.011349 -0.008419 -0.005629 -0.003529 0.2155 0.9434 -0.2521 0.1085 0.2335 0.9663 0.9705 -0.2356 -0.0521 -0.0021 -0.0018 0.0038 -0.278 -0.236 0.515 -0.099 -0.084 0.184 -0.093 -0.079 0.172 1 C 13 0.0539 0.0337 0.998 0.3138 0.9482 -0.0489 0.948 -0.3158 -0.0406 -4.0E-4 -3.0E-4 7.0E-4 -0.052 -0.047 0.099 -0.019 -0.017 0.035 -0.017 -0.016 0.033 2 C 13 0.0763 0.1152 0.9904 0.1422 0.9819 -0.1251 0.9869 -0.1504 -0.0585 -4.0E-4 -3.0E-4 7.0E-4 -0.054 -0.041 0.095 -0.019 -0.015 0.034 -0.018 -0.014 0.032 3 C 13 -0.0214 -0.1094 0.9938 0.3995 0.9102 0.1088 0.9165 -0.3994 -0.0242 -3.0E-4 -2.0E-4 5.0E-4 -0.135 -0.125 0.259 -0.048 -0.044 0.092 -0.045 -0.042 0.086 4 H 1 0.0775 -0.0248 0.9967 0.0911 0.9957 0.0176 0.9928 -0.0894 -0.0794 -2.0E-4 -2.0E-4 5.0E-4 -0.129 -0.123 0.252 -0.046 -0.044 0.09 -0.043 -0.041 0.084 5 H 1 0.087 0.1746 0.9808 0.4949 0.8469 -0.1946 0.8646 -0.5023 0.0127 -0.001 -4.0E-4 0.0014 -0.038 -0.017 0.054 -0.013 -0.006 0.019 -0.013 -0.006 0.018 6 N 14 -0.1185 -0.1305 0.9843 0.5258 0.8327 0.1737 0.8423 -0.5381 0.0301 -7.0E-4 -6.0E-4 0.0012 -0.361 -0.295 0.656 -0.129 -0.105 0.234 -0.12 -0.098 0.219 7 H 1 0.0682 0.043 0.9967 0.0071 0.999 -0.0436 0.9976 -0.0101 -0.0678 -9.0E-4 -3.0E-4 0.0012 -0.035 -0.012 0.047 -0.012 -0.004 0.017 -0.012 -0.004 0.016 8 N 14 0.1037 -0.0426 0.9937 -0.0885 0.9947 0.0519 0.9907 0.0933 -0.0994 -6.0E-4 -6.0E-4 0.0012 -0.334 -0.308 0.642 -0.119 -0.11 0.229 -0.112 -0.103 0.214 9 H 1 0.2292 0.9143 0.334 -0.3645 -0.2376 0.9004 0.9026 -0.3281 0.2788 -0.0021 -0.0014 0.0035 -0.284 -0.191 0.475 -0.101 -0.068 0.169 -0.095 -0.064 0.158 10 C 13 0.1814 0.9834 0.0054 0.3964 -0.0781 0.9148 0.9 -0.1638 -0.4039 -0.002 -0.0013 0.0033 -0.266 -0.172 0.437 -0.095 -0.061 0.156 -0.089 -0.057 0.146 11 C 13 0.7112 0.6267 -0.3185 0.2192 0.2329 0.9475 -0.668 0.7436 -0.0283 -0.0042 -0.003 0.0071 -0.557 -0.396 0.953 -0.199 -0.141 0.34 -0.186 -0.132 0.318 12 C 13 -0.3302 0.422 0.8443 0.5461 0.815 -0.1937 0.7699 -0.3972 0.4996 -0.0017 -0.0016 0.0034 -0.932 -0.88 1.813 -0.333 -0.314 0.647 -0.311 -0.294 0.605 13 H 1 0.7042 0.4114 0.5787 -0.2516 -0.6176 0.7452 -0.664 0.6704 0.3313 -0.0039 -0.0027 0.0066 -0.529 -0.358 0.887 -0.189 -0.128 0.317 -0.177 -0.119 0.296 14 C 13 -0.2955 0.7384 -0.6062 0.5447 0.6515 0.5281 0.7848 -0.1741 -0.5947 -0.0017 -0.0016 0.0033 -0.917 -0.84 1.757 -0.327 -0.3 0.627 -0.306 -0.28 0.586 15 H 1 -0.0104 -0.2069 0.9783 0.8871 0.4496 0.1045 -0.4614 0.8689 0.1789 -0.0032 -2.0E-4 0.0035 -0.432 -0.031 0.463 -0.154 -0.011 0.165 -0.144 -0.01 0.155 16 C 13 0.8937 0.295 -0.3381 0.1282 0.5541 0.8225 -0.43 0.7784 -0.4574 -0.0021 -0.0018 0.0039 -1.122 -0.971 2.093 -0.4 -0.346 0.747 -0.374 -0.324 0.698 17 H 1 0.8755 0.101 0.4725 0.1789 0.8407 -0.5112 -0.4488 0.5321 0.7179 -0.0021 -0.0018 0.0039 -1.11 -0.945 2.055 -0.396 -0.337 0.733 -0.37 -0.315 0.685 18 H 1 -0.005 -0.1876 0.9822 0.3231 0.9293 0.1791 0.9464 -0.3182 -0.0559 -0.0029 -0.0016 0.0044 -0.488 -0.269 0.758 -0.174 -0.096 0.27 -0.163 -0.09 0.253 19 B 11 -0.0096 -0.2041 0.9789 0.7377 0.6594 0.1447 -0.6751 0.7235 0.1442 -0.0439 -0.0434 0.0874 3.179 3.143 -6.322 1.134 1.122 -2.256 1.06 1.048 -2.109 20 O 17 -0.0045 -0.1841 0.9829 -0.0524 0.9816 0.1836 0.9986 0.0507 0.014 -0.0031 -0.0022 0.0053 -1.675 -1.153 2.829 -0.598 -0.412 1.009 -0.559 -0.385 0.944 21 H 1 -0.0152 -0.2036 0.9789 0.6429 0.7478 0.1655 0.7658 -0.6319 -0.1196 -0.3421 -0.3358 0.6779 -13.195 -12.951 26.146 -4.708 -4.621 9.33 -4.401 -4.32 8.721 22 N 14 0.9329 -0.3047 -0.192 0.1915 0.8711 -0.4522 0.305 0.3851 0.871 -0.0139 -0.0061 0.02 -1.871 -0.814 2.684 -0.668 -0.29 0.958 -0.624 -0.271 0.895 23 C 13 -0.3101 -0.6292 0.7127 0.895 -0.446 -0.0044 0.3206 0.6365 0.7014 -0.0063 -0.0049 0.0112 -3.356 -2.608 5.964 -1.197 -0.931 2.128 -1.119 -0.87 1.989 24 H 1 0.9643 0.2171 -0.1513 -0.2422 0.9546 -0.1736 0.1068 0.2041 0.9731 -0.007 -0.0055 0.0125 -3.73 -2.952 6.683 -1.331 -1.053 2.384 -1.244 -0.985 2.229 25 H 1 0.7393 -0.2851 -0.61 0.0286 0.9184 -0.3947 0.6727 0.2744 0.6871 -0.0064 -0.0045 0.0109 -3.43 -2.38 5.81 -1.224 -0.849 2.073 -1.144 -0.794 1.938 26 H 1 0.6097 0.7735 0.1729 -0.0163 -0.2059 0.9784 0.7925 -0.5994 -0.113 -0.4238 -0.4159 0.8396 -56.864 -55.807 112.671 -20.291 -19.913 40.204 -18.968 -18.615 37.583 27 C 13 0.4946 0.6108 0.6183 0.739 -0.67 0.0707 -0.4575 -0.4219 0.7827 -0.0544 0.0 0.0543 -29.003 0.015 28.987 -10.349 0.005 10.343 -9.674 0.005 9.669 28 H 1 0.5085 0.8038 -0.3089 0.7446 -0.5906 -0.3112 0.4325 0.0718 0.8988 -0.0544 1.0E-4 0.0543 -29.01 0.036 28.975 -10.352 0.013 10.339 -9.677 0.012 9.665 29 H 1 0.9289 -0.3607 0.0841 0.1706 0.6182 0.7673 0.3288 0.6984 -0.6357 -0.014 -0.0061 0.02 -1.876 -0.813 2.69 -0.67 -0.29 0.96 -0.626 -0.271 0.897 30 C 13 0.9579 0.1326 0.2546 -0.2532 0.8082 0.5316 -0.1353 -0.5737 0.8078 -0.007 -0.0055 0.0125 -3.73 -2.953 6.683 -1.331 -1.054 2.385 -1.244 -0.985 2.229 31 H 1 0.2837 0.2914 0.9136 0.8978 -0.4153 -0.1463 0.3367 0.8617 -0.3795 -0.0063 -0.0049 0.0112 -3.354 -2.613 5.967 -1.197 -0.932 2.129 -1.119 -0.871 1.99 32 H 1 PT6511.200S 2024-09-25T00:58:46.000 -19.19711 -14.53841 -14.53429 -14.43275 -10.38561 -10.37034 -10.36956 -10.33706 -10.28377 -10.28342 -10.26285 -10.26229 -10.25945 -10.25919 -10.25860 -6.78137 -1.18945 -1.10339 -1.05218 -1.02227 -0.91296 -0.87671 -0.82330 -0.79549 -0.79071 -0.77790 -0.76053 -0.72609 -0.68780 -0.65569 -0.64977 -0.62199 -0.60831 -0.59065 -0.58004 -0.56839 -0.54555 -0.54508 -0.54226 -0.53052 -0.51598 -0.50374 -0.47838 -0.46228 -0.45699 -0.45524 -0.44719 -0.44490 -0.43674 -0.43015 -0.42597 -0.38991 -0.37611 -0.35983 -0.34731 -0.32209 -0.31506 -0.29947 -0.19138 0.02837 0.04595 0.05494 0.07946 0.10184 0.10551 0.11728 0.13056 0.13547 0.14087 0.14766 0.16008 0.16605 0.17391 0.18810 0.19316 0.19812 0.20003 0.20175 0.20389 0.20954 0.22018 0.22147 0.22760 0.23384 0.24374 0.25436 0.25928 0.26396 0.27053 0.27662 0.28159 0.28655 0.28943 0.29861 0.30785 0.31931 0.32066 0.32357 0.32974 0.33301 0.33707 0.34122 0.35451 0.36210 0.37941 0.38385 0.38803 0.39497 0.39746 0.41032 0.41482 0.41975 0.42325 0.43163 0.43282 0.44048 0.44371 0.45198 0.45230 0.45636 0.46043 0.46338 0.46698 0.47396 0.48181 0.49017 0.49493 0.49851 0.50143 0.50813 0.51047 0.51699 0.52332 0.52616 0.52852 0.53624 0.53757 0.54069 0.54319 0.54724 0.55686 0.56187 0.56785 0.57398 0.57695 0.58206 0.58704 0.59796 0.60465 0.60942 0.61309 0.61973 0.62419 0.63139 0.63305 0.64160 0.65675 0.66171 0.66416 0.67676 0.68362 0.70185 0.71370 0.71994 0.72027 0.72813 0.74038 0.74637 0.75101 0.76101 0.76471 0.77084 0.78133 0.78636 0.78998 0.80051 0.80952 0.81534 0.82630 0.84464 0.85588 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1.83926 1.84575 1.86125 1.86432 1.86788 1.88156 1.89128 1.90419 1.90947 1.92779 1.93420 1.94520 1.97123 1.97480 1.97806 1.98557 2.01990 2.02133 2.04257 2.05321 2.06053 2.06959 2.09136 2.09857 2.11504 2.12901 2.13122 2.13316 2.15876 2.16434 2.18185 2.20109 2.22060 2.23502 2.25498 2.26946 2.27638 2.28292 2.28416 2.29688 2.30806 2.31563 2.33389 2.35071 2.35664 2.36256 2.39316 2.41178 2.42223 2.43212 2.46782 2.47799 2.49220 2.50360 2.51961 2.54327 2.54813 2.56679 2.57240 2.58128 2.60066 2.62760 2.63524 2.64041 2.64860 2.66627 2.67589 2.68849 2.69409 2.72514 2.73049 2.73935 2.74361 2.74827 2.76744 2.77530 2.78275 2.79203 2.79875 2.82349 2.84148 2.84579 2.84937 2.86723 2.87849 2.88084 2.88486 2.89901 2.90441 2.91985 2.92658 2.93372 2.94752 2.95540 2.96257 2.96763 2.98172 2.98697 2.99037 2.99426 3.00064 3.00244 3.00746 3.01589 3.02269 3.03016 3.04851 3.05205 3.06217 3.06663 3.07630 3.08076 3.08448 3.09133 3.09672 3.10183 3.10969 3.11995 3.12948 3.13614 3.14226 3.15254 3.16101 3.16400 3.16750 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1.88337 1.89218 1.90509 1.91422 1.93016 1.93619 1.94642 1.97192 1.97617 1.97981 1.98785 2.02025 2.02231 2.04374 2.05441 2.06487 2.07396 2.09383 2.10204 2.11676 2.13006 2.13183 2.13463 2.15896 2.16683 2.18408 2.20250 2.22079 2.23562 2.25534 2.27027 2.27700 2.28311 2.28541 2.29759 2.30889 2.31647 2.33416 2.35108 2.35701 2.36283 2.39373 2.41268 2.42386 2.43308 2.47095 2.47889 2.49257 2.50428 2.51974 2.54342 2.54922 2.56857 2.57381 2.58252 2.60183 2.62785 2.63695 2.64080 2.65178 2.66685 2.67701 2.69140 2.69553 2.72733 2.73212 2.74000 2.74837 2.75059 2.76855 2.77634 2.78462 2.79454 2.80071 2.82398 2.84382 2.84638 2.85061 2.86991 2.87967 2.88318 2.89041 2.90200 2.90516 2.92095 2.92866 2.93477 2.94927 2.95762 2.96486 2.96849 2.98828 2.98966 2.99288 2.99704 3.00131 3.00632 3.00980 3.01654 3.02382 3.03089 3.05064 3.05429 3.06840 3.06895 3.07780 3.08260 3.08751 3.09636 3.09864 3.10293 3.11057 3.12163 3.13326 3.13763 3.14620 3.15610 3.16348 3.16616 3.17001 3.17580 3.17916 3.18249 3.19667 3.20548 3.21706 3.22395 3.22470 3.23637 3.24438 3.24786 3.25965 3.26620 3.27505 3.28644 3.29248 3.30316 3.30729 3.31794 3.32232 3.33488 3.35377 3.36911 3.37592 3.38327 3.38785 3.39135 3.40100 3.42025 3.42866 3.42885 3.43831 3.44680 3.45168 3.46077 3.46465 3.47425 3.48288 3.48462 3.49895 3.50557 3.51662 3.52977 3.53304 3.53600 3.54271 3.54777 3.55795 3.57428 3.58262 3.58785 3.59852 3.60497 3.60955 3.61258 3.61414 3.62133 3.62594 3.62819 3.64186 3.64551 3.65704 3.66574 3.67237 3.68397 3.68582 3.69821 3.70252 3.71222 3.72703 3.72818 3.74687 3.75081 3.75850 3.76241 3.76421 3.76818 3.78274 3.79180 3.79717 3.80306 3.81155 3.81757 3.84083 3.84480 3.85927 3.86722 3.87749 3.88248 3.88841 3.89147 3.89719 3.91060 3.91952 3.92069 3.93481 3.94391 3.94980 3.95071 3.96015 3.97483 3.97761 3.98522 3.99193 4.00525 4.01512 4.02305 4.03964 4.04597 4.05618 4.06520 4.07738 4.08814 4.09163 4.10010 4.11081 4.12175 4.12753 4.13689 4.14215 4.15653 4.15968 4.17654 4.18957 4.19562 4.19952 4.20740 4.21512 4.22334 4.23704 4.24410 4.26318 4.27203 4.28238 4.28638 4.29388 4.30038 4.30671 4.31541 4.32201 4.32947 4.33340 4.34400 4.36063 4.36442 4.38551 4.39092 4.40083 4.40501 4.41061 4.41620 4.42250 4.43188 4.44416 4.44690 4.45342 4.45896 4.49096 4.51060 4.51934 4.53750 4.54132 4.55357 4.55541 4.58240 4.61359 4.61712 4.65387 4.66269 4.66714 4.68520 4.68691 4.71384 4.73612 4.75290 4.75833 4.76489 4.76814 4.78217 4.79512 4.79860 4.80190 4.81359 4.81665 4.82485 4.82971 4.83688 4.85593 4.86349 4.88548 4.89713 4.90684 4.94871 4.96051 4.96402 4.98911 5.00610 5.02054 5.02732 5.04178 5.04997 5.05239 5.06152 5.06521 5.07321 5.08410 5.10713 5.11812 5.12626 5.15212 5.15388 5.15709 5.17509 5.18251 5.18746 5.20655 5.21843 5.24110 5.26324 5.27165 5.28241 5.28557 5.31517 5.34006 5.34097 5.34854 5.36117 5.36250 5.38636 5.39237 5.41607 5.42160 5.42507 5.44962 5.45521 5.47417 5.48197 5.48855 5.50599 5.51315 5.52919 5.53864 5.54597 5.55699 5.56937 5.59134 5.59345 5.62220 5.63636 5.64431 5.67499 5.68019 5.68810 5.70160 5.71947 5.72531 5.73285 5.73938 5.77104 5.77352 5.77527 5.78269 5.80251 5.84037 5.86008 5.90892 5.94330 6.01592 6.06186 6.09346 6.13811 6.18059 6.21153 6.21887 6.28654 6.33638 6.49371 6.55508 6.58693 6.72082 6.77441 6.86106 6.92734 6.97567 7.02979 7.26674 7.27289 15.94046 22.97212 23.01882 23.06531 23.38010 23.44311 23.46685 23.50796 23.62461 23.75047 23.79819 23.79851 32.97384 33.03265 33.06995 44.22993 2-A. -10.1742 -0.9302 -0.1717 10.2181 -67.3621 -101.9265 -96.5478 0.7452 -1.3029 -5.7604 21.2500 -13.3144 -7.9357 0.7452 -1.3029 -5.7604 -180.8274 1.3120 1.1903 -72.8942 -4.1202 8.7906 11.2937 1.3986 0.5998 -1.1649 -3854.4737 -858.5224 -572.4980 125.4404 -35.2737 36.8547 -32.5525 5.7048 -4.3174 -861.5561 -907.9743 -236.7448 -49.1336 -3.9407 10.0373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-693.6887475 S2=0.754559 S2-1=0. 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