Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 46 47 263 (5D, 7F) def2SVP 87 87 C1[X(C8H19BN3)] C1[X(C8H19BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 148.9167 0 2 AuxInfo=1/0/N:11,15,2,1,3,8,4,7;20,24,25,21/E:;(1,2,3)/CRV:3.3,4.3,5.3;/rA:31nC3C3C3NHHNBHHCHHHCHHHHCNHHCCHHHHHH/rB:s1;s2;s1;s4;s2;s3s4;s7;s8;s8;s1;s11;s11;s11;s3;s15;s15;s15;;s19;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:-1.6454,-1.2124,-.0342;-1.8516,-.2389,-.9929;-1.4947,.9995,-.4464;-1.2349,-.5632,1.1158;-.611,-.9677,1.8046;-2.233,-.4023,-1.9981;-1.0597,.7877,.8606;-.5264,1.6925,1.8129;-.4123,2.848,1.4989;-.205,1.2439,2.8868;-1.8154,-2.6887,-.0617;-.8655,-3.2099,.1494;-2.5521,-3.0285,.6849;-2.1602,-3.0095,-1.0528;-1.5202,2.3604,-1.0352;-.5117,2.8067,-1.0754;-1.9195,2.3182,-2.0569;-2.1482,3.0473,-.4426;.8804,-1.0538,-.9818;1.9778,-1.1487,-1.1459;2.7562,-.2626,-.3139;2.1731,-.9396,-2.2091;2.2625,-2.1954,-.9546;2.6261,-.5711,1.0875;2.4936,1.129,-.5973;2.9217,-1.6147,1.2778;3.2818,.0796,1.6856;1.5877,-.4328,1.4696;3.1666,1.7697,-.0073;2.6769,1.339,-1.6623;1.4485,1.4312,-.3622; /usr/local/CompChem/Gaussian/g16/g16 Output=71_a_TMA_2.log chk=71_a_TMA_2.chk Mem=24000MB 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 12 12 12 14 1 1 14 11 1 1 12 1 1 1 12 1 1 1 1 12 14 1 1 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 2 3 1 1 0 1 1 1 0 1 1 1 1 0 2 1 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 7 8 8 11 11 11 15 15 15 19 20 20 20 21 21 24 24 24 25 25 25 2 4 11 3 6 7 15 5 7 28 8 9 10 12 13 14 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 1.3817 1.3829 1.4864 1.3999 1.0875 1.3937 1.4831 1.0136 1.386 2.2875 1.4177 1.2027 1.2075 1.1038 1.1025 1.0973 1.1036 1.0978 1.1033 1.1136 1.4434 1.101 1.1015 1.4407 1.4442 1.1013 1.1005 1.115 1.1007 1.1009 1.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 7 1 1 5 4 3 3 4 7 7 9 1 1 1 12 12 13 3 3 3 16 16 17 19 19 19 21 21 22 20 20 24 21 21 21 26 26 27 21 21 21 29 29 30 5 1 1 1 2 2 2 3 3 3 4 4 4 5 7 7 7 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 28 4 11 11 3 6 6 7 15 15 5 7 7 28 4 8 8 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 22 23 22 23 23 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 24 106.8898 132.0591 121.0362 108.3222 126.0024 125.6739 108.1356 130.7245 121.1397 124.0924 109.9991 115.864 113.5067 106.3372 130.5683 123.0939 118.2616 117.412 124.3229 111.5343 111.7145 110.0565 107.4591 107.7608 108.1575 111.7093 109.9071 111.5829 108.2979 106.7354 108.4687 113.2094 107.5151 108.0655 110.1436 110.1108 107.6016 112.3674 112.3521 112.3824 110.2867 110.3807 113.0101 107.8419 107.9574 107.1728 110.1479 110.0849 113.0113 107.7995 107.6248 107.9985 156.3866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 11 2 2 11 11 2 2 2 4 4 4 1 1 6 6 2 2 15 15 2 2 2 7 7 7 1 7 1 1 5 5 4 3 3 4 4 19 19 22 22 23 23 20 20 20 25 25 25 20 20 20 24 24 24 21 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 2 2 2 2 4 4 4 4 11 11 11 11 11 11 3 3 3 3 7 7 7 7 15 15 15 15 15 15 5 5 7 7 7 7 28 8 8 8 8 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 3 6 3 6 5 7 5 7 12 13 14 12 13 14 7 15 7 15 4 8 4 8 16 17 18 16 17 18 28 28 3 8 3 8 24 9 10 9 10 24 25 24 25 24 25 26 27 28 26 27 28 29 30 31 29 30 31 5 5 5 3.218 -176.3457 -178.2159 2.2204 -149.3408 -5.5449 31.9017 175.6975 120.2424 -119.4712 0.6932 -61.3589 58.9275 179.0919 0.2062 -179.9682 179.7717 -0.4027 -3.5289 176.1859 176.6255 -3.6597 -118.4267 1.8105 122.1802 61.3798 -178.383 -58.0134 93.7554 -48.1594 5.6401 -174.1013 152.711 -27.0304 -93.8034 0.3411 -179.0151 -179.9856 0.6582 64.6363 -63.2739 -174.9606 57.1292 -56.4498 175.64 57.2459 176.3106 -63.6911 -174.86 -55.7953 64.203 -175.0898 -56.3487 64.4976 57.008 175.7491 -63.4046 77.6518 -44.5983 -160.528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 275 A 263 A 433 275 735.8366187599 31 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 3 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00848 0.00946 0.00990 0.01107 0.01117 0.01153 0.01487 0.01553 0.01723 0.01821 0.01847 0.01987 0.01988 0.02056 0.02213 0.02333 0.02718 0.05942 0.07003 0.07213 0.07236 0.07238 0.07292 0.07403 0.07412 0.07586 0.07593 0.11653 0.12819 0.14097 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.17943 0.17956 0.22997 0.23973 0.24127 0.24466 0.24988 0.24999 0.25000 0.32077 0.32217 0.32279 0.33263 0.33284 0.33319 0.33402 0.33520 0.33536 0.33574 0.33583 0.33599 0.33625 0.33852 0.33927 0.33978 0.34222 0.35099 0.39010 0.39119 0.39484 0.41088 0.42491 0.42812 0.45374 0.46774 0.47724 0.48440 -1.52188335e-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 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 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 2.61109 2.61324 2.80880 2.64539 2.05515 2.63362 2.80257 1.91544 2.61910 4.32276 2.67901 2.27287 2.28181 2.08592 2.08350 2.07367 2.08556 2.07453 2.08495 2.10449 2.72768 2.08055 2.08148 2.72260 2.72920 2.08120 2.07968 2.10704 2.08011 2.08039 2.10336 1.86558 2.30487 2.11248 1.89058 2.19916 2.19342 1.88732 2.28158 2.11428 2.16583 1.91984 2.02220 1.98108 1.85593 2.27885 2.14839 2.06403 2.04924 2.16986 1.94665 1.94978 1.92085 1.87552 1.88078 1.88771 1.94969 1.91825 1.94749 1.89015 1.86288 1.89314 1.97586 1.87651 1.88610 1.92237 1.92179 1.87801 1.96117 1.96090 1.96145 1.92487 1.92651 1.97240 1.88219 1.88421 1.87052 1.92244 1.92135 1.97241 1.88146 1.87841 1.88493 2.72950 0.05618 -3.07781 -3.11046 0.03874 -2.60648 -0.09679 0.55681 3.06650 2.09856 -2.08523 0.01203 -1.07100 1.02839 3.12566 0.00359 -3.14105 3.13761 -0.00703 -0.06159 3.07497 3.08271 -0.06392 -2.06690 0.03164 2.13249 1.07131 -3.11334 -1.01249 1.63668 -0.84019 0.09844 -3.03858 2.66531 -0.47172 -1.63731 0.00603 -3.12433 -3.14133 0.01149 1.12810 -1.10435 -3.05364 0.99710 -0.98523 3.06551 0.99912 3.07719 -1.11163 -3.05191 -0.97384 1.12053 -3.05598 -0.98355 1.12562 0.99491 3.06734 -1.10668 1.35531 -0.77836 -2.80171 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 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0.00002 0.00001 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00000 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00004 0.00004 0.00005 0.00002 0.00003 0.00004 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00021 -0.00020 -0.00001 -0.00001 -0.00002 -0.00002 0.00012 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00005 0.00006 0.00004 0.00004 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 2.61109 2.61324 2.80880 2.64539 2.05515 2.63363 2.80257 1.91544 2.61911 4.32275 2.67901 2.27287 2.28181 2.08592 2.08350 2.07367 2.08556 2.07453 2.08495 2.10449 2.72768 2.08055 2.08148 2.72260 2.72920 2.08120 2.07968 2.10703 2.08011 2.08039 2.10336 1.86558 2.30487 2.11248 1.89058 2.19916 2.19342 1.88732 2.28158 2.11428 2.16582 1.91984 2.02220 1.98108 1.85593 2.27885 2.14839 2.06402 2.04924 2.16986 1.94665 1.94978 1.92085 1.87551 1.88078 1.88771 1.94970 1.91825 1.94749 1.89015 1.86288 1.89314 1.97586 1.87651 1.88610 1.92237 1.92179 1.87801 1.96116 1.96090 1.96145 1.92486 1.92652 1.97239 1.88220 1.88420 1.87053 1.92244 1.92135 1.97241 1.88146 1.87841 1.88493 2.72948 0.05616 -3.07781 -3.11046 0.03875 -2.60646 -0.09677 0.55682 3.06651 2.09854 -2.08525 0.01201 -1.07101 1.02838 3.12564 0.00360 -3.14104 3.13760 -0.00703 -0.06159 3.07497 3.08270 -0.06393 -2.06690 0.03164 2.13249 1.07132 -3.11333 -1.01248 1.63646 -0.84040 0.09844 -3.03859 2.66529 -0.47174 -1.63719 0.00604 -3.12433 -3.14132 0.01149 1.12810 -1.10435 -3.05364 0.99709 -0.98523 3.06551 0.99916 3.07724 -1.11157 -3.05187 -0.97379 1.12058 -3.05599 -0.98357 1.12560 0.99490 3.06732 -1.10669 1.35528 -0.77838 -2.80173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000780 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.546047e-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 1 1 1 2 2 3 3 4 4 5 7 8 8 11 11 11 15 15 15 19 20 20 20 21 21 24 24 24 25 25 25 2 4 11 3 6 7 15 5 7 28 8 9 10 12 13 14 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 1.3817 1.3829 1.4864 1.3999 1.0875 1.3937 1.4831 1.0136 1.386 2.2875 1.4177 1.2028 1.2075 1.1038 1.1025 1.0973 1.1036 1.0978 1.1033 1.1136 1.4434 1.101 1.1015 1.4407 1.4442 1.1013 1.1005 1.115 1.1007 1.1009 1.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 7 1 1 5 4 3 3 4 7 7 9 1 1 1 12 12 13 3 3 3 16 16 17 19 19 19 21 21 22 20 20 24 21 21 21 26 26 27 21 21 21 29 29 30 5 1 1 1 2 2 2 3 3 3 4 4 4 5 7 7 7 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 28 4 11 11 3 6 6 7 15 15 5 7 7 28 4 8 8 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 22 23 22 23 23 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 24 106.89 132.0591 121.0361 108.3223 126.0026 125.6736 108.1356 130.7249 121.1393 124.093 109.9988 115.8634 113.5076 106.3372 130.5686 123.0936 118.26 117.4128 124.3239 111.5345 111.7143 110.0566 107.4591 107.7608 108.1576 111.7093 109.9074 111.5827 108.2978 106.7352 108.4689 113.2084 107.5162 108.0655 110.1434 110.1103 107.6022 112.3667 112.3515 112.3829 110.2867 110.381 113.0102 107.8417 107.9572 107.1727 110.148 110.0851 113.0108 107.7995 107.6248 107.9987 156.3888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 11 2 2 11 11 2 2 2 4 4 4 1 1 6 6 2 2 15 15 2 2 2 7 7 7 1 7 1 1 5 5 4 3 3 4 4 19 19 22 22 23 23 20 20 20 25 25 25 20 20 20 24 24 24 21 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 24 24 2 2 2 2 4 4 4 4 11 11 11 11 11 11 3 3 3 3 7 7 7 7 15 15 15 15 15 15 5 5 7 7 7 7 28 8 8 8 8 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 28 28 3 6 3 6 5 7 5 7 12 13 14 12 13 14 7 15 7 15 4 8 4 8 16 17 18 16 17 18 28 28 3 8 3 8 24 9 10 9 10 24 25 24 25 24 25 26 27 28 26 27 28 29 30 31 29 30 31 5 5 3.2187 -176.3455 -178.216 2.2198 -149.3405 -5.5455 31.9026 175.6977 120.2386 -119.4751 0.6892 -61.3637 58.9227 179.0869 0.2055 -179.9691 179.7716 -0.4031 -3.5286 176.1828 176.626 -3.6626 -118.4247 1.8126 122.1826 61.3815 -178.3813 -58.0113 93.7746 -48.1395 5.6403 -174.0981 152.711 -27.0274 -93.8112 0.3457 -179.0109 -179.9849 0.6585 64.6355 -63.2743 -174.9608 57.1294 -56.4497 175.6405 57.2453 176.31 -63.6915 -174.8614 -55.7967 64.2017 -175.0946 -56.3533 64.4931 57.0041 175.7454 -63.4082 77.6533 -44.5969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0233036509 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 0 148.9167 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0.75023 0.75088 0.75479 0.75992 0.76517 0.77261 0.78054 0.79500 0.79618 0.80825 0.81064 0.81496 0.82123 0.82798 0.84269 0.85208 0.87838 0.89112 0.90495 0.93548 0.93805 0.96910 0.97471 0.98019 0.99362 1.01749 1.02931 1.08605 1.09903 1.10541 1.13970 1.14511 1.16599 1.18553 1.19950 1.22267 1.23056 1.24736 1.26096 1.26968 1.27436 1.29351 1.30513 1.33457 1.39591 1.43373 1.45308 1.48994 1.54369 1.56804 1.57393 1.57830 1.59855 1.60482 1.60817 1.61886 1.61927 1.63270 1.63738 1.65096 1.66036 1.70829 1.74264 1.75109 1.75545 1.76666 1.80467 1.81887 1.83579 1.83815 1.85424 1.86031 1.86503 1.87194 1.87851 1.88848 1.89528 1.90212 1.91344 1.91888 1.93274 1.94112 1.94287 1.94766 1.96552 1.97418 1.98565 1.99315 2.01125 2.04397 2.05076 2.08434 2.09199 2.10260 2.10551 2.11827 2.14871 2.17902 2.18498 2.20666 2.24136 2.25101 2.27925 2.28291 2.29081 2.33174 2.33931 2.34538 2.37870 2.38084 2.39058 2.39875 2.41323 2.46596 2.50326 2.51501 2.52002 2.52032 2.53503 2.55660 2.57963 2.63268 2.64393 2.68386 2.71281 2.73245 2.73801 2.74091 2.74845 2.76322 2.80298 2.80455 2.80718 2.81985 2.84478 2.88828 2.93154 2.95615 2.97427 2.98592 2.98872 3.00150 3.01541 3.03382 3.04503 3.09331 3.14196 3.17188 3.19884 3.23578 3.23914 3.26344 3.26391 3.43390 3.51071 3.58069 2-A. 0.9152 2.2829 -1.2456 2.7570 -82.3569 -73.6961 -76.7833 2.6044 -4.1544 5.7155 -4.7448 3.9160 0.8288 2.6044 -4.1544 5.7155 10.8386 25.3707 -21.3011 2.5388 1.0415 -2.2932 -1.9586 14.8781 -10.0355 0.9663 -1838.4063 -1125.2585 -621.6327 32.3122 -39.9293 10.3153 41.8599 -11.9098 46.4761 -445.3658 -371.6651 -299.3373 9.7458 -5.6824 8.1004 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 0 148.9167 AuxInfo=1/0/N:11,15,2,1,3,8,4,7;20,24,25,21/E:;(1,2,3)/CRV:3.3,4.3,5.3;/rA:31nC3C3C3NHHNBHHCHHHCHHHHCNHHCCHHHHHH/rB:s1;s2;s1;s4;s2;s3s4;s7;s8;s8;s1;s11;s11;s11;s3;s15;s15;s15;;s19;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:-1.6457,-1.2125,-.0342;-1.8519,-.239,-.9928;-1.4947,.9993,-.4464;-1.235,-.5634,1.1157;-.611,-.9679,1.8045;-2.2335,-.4024,-1.998;-1.0595,.7875,.8605;-.526,1.6923,1.8126;-.4117,2.8477,1.4986;-.2044,1.2436,2.8865;-1.8159,-2.6888,-.0616;-.8661,-3.2102,.1493;-2.5525,-3.0284,.6852;-2.1609,-3.0095,-1.0527;-1.52,2.3602,-1.0353;-.5114,2.8064,-1.0757;-1.9195,2.3181,-2.0569;-2.1478,3.0473,-.4426;.8806,-1.0537,-.9818;1.978,-1.1485,-1.1459;2.7563,-.2623,-.3137;2.1734,-.9392,-2.2091;2.2628,-2.1951,-.9546;2.6261,-.5709,1.0875;2.4935,1.1292,-.5971;2.9219,-1.6146,1.2778;3.2817,.0798,1.6858;1.5877,-.4328,1.4696;3.1663,1.77,-.0069;2.677,1.3394,-1.6621;1.4483,1.4313,-.3621; 0.000000 1.381731 0.000000 2.254985 1.399879 0.000000 1.382866 2.220760 2.224825 0.000000 2.123939 3.145801 3.117317 1.013609 0.000000 2.204209 1.087537 2.217667 3.273901 4.172703 0.000000 2.268081 2.261960 1.393654 1.385970 2.043029 3.311378 0.000000 3.619698 3.654936 2.553810 2.465026 2.661576 4.671646 1.417671 0.000000 4.511901 4.220090 2.893523 3.529831 3.833027 5.109624 2.251898 1.202751 0.000000 4.079236 4.467856 3.582340 2.731833 2.495376 5.539430 2.245895 1.207484 2.131302 0.000000 1.486354 2.621072 3.722065 2.498206 2.809899 3.025239 3.675246 4.936664 5.921052 5.172241 0.000000 2.152238 3.332249 4.297669 2.841749 2.798642 3.790040 4.065084 5.188101 6.222915 5.269371 1.103822 0.000000 2.153478 3.329786 4.315379 2.828058 3.044380 3.767985 4.101412 5.259596 6.306640 5.348811 1.102543 1.778845 0.000000 2.128877 2.788332 4.108818 3.397496 3.838464 2.774214 4.392157 5.743696 6.623879 6.118352 1.097338 1.778075 1.781520 0.000000 3.712476 2.620712 1.483056 3.640824 4.468474 3.011307 2.505866 3.089473 2.808302 4.284666 5.150600 5.732393 5.750124 5.407916 0.000000 4.303817 3.328403 2.151351 4.084259 4.748763 3.756636 2.850434 3.095780 2.576566 4.270359 5.738249 6.150234 6.427451 6.045361 1.103631 0.000000 4.078195 2.770522 2.124461 4.340194 5.236478 2.739165 3.404930 4.160178 3.898185 5.341726 5.390867 6.044734 6.041978 5.426833 1.097794 1.784350 0.000000 4.308652 3.345142 2.149541 4.037133 4.851084 3.785055 2.826444 3.090704 2.611953 4.255970 5.758296 6.414713 6.192731 6.087451 1.103308 1.771024 1.786011 0.000000 2.702883 2.851370 3.184912 3.019223 3.161584 3.339818 3.247805 4.162640 4.800310 4.628052 3.285106 2.996827 4.297122 3.616842 4.173820 4.104456 4.512781 5.126361 0.000000 3.790972 3.939375 4.142736 3.972476 3.929411 4.361120 4.123156 4.805491 5.354749 5.171626 4.235857 3.743957 5.235766 4.539084 4.955780 4.673663 5.295049 5.926307 1.113647 0.000000 4.512015 4.657972 4.436236 4.250146 4.040151 5.268197 4.128085 4.372043 4.795040 4.612489 5.182308 4.693156 6.068988 5.680854 5.068060 4.547011 5.617822 5.917743 2.142572 1.443425 0.000000 4.403436 4.262904 4.507766 4.776207 4.884850 4.444456 4.780739 5.512275 5.896605 6.031887 4.856674 4.467367 5.922480 4.940630 5.089779 4.745781 5.233072 6.138820 1.786176 1.100982 2.095275 0.000000 4.133938 4.556172 4.958033 4.379889 4.168610 4.951708 4.819641 5.526932 6.212991 5.715471 4.204456 3.469741 5.154720 4.499181 5.921837 5.720700 6.251093 6.870117 1.792826 1.101470 2.095235 1.777317 0.000000 4.462947 4.948749 4.669001 3.861131 3.339156 5.758842 3.934517 3.947533 4.591684 3.813190 5.053440 4.476747 5.746244 5.782977 5.503471 5.092109 6.236678 6.182418 2.749895 2.396230 1.440738 3.347841 2.634479 0.000000 4.788891 4.572841 3.993155 4.438471 4.450096 5.162593 3.855534 3.903963 3.973040 4.407688 5.782326 5.538446 6.662802 6.245043 4.220862 3.474372 4.797774 5.024349 2.741232 2.398919 1.444233 2.641836 3.351489 2.397127 0.000000 4.769237 5.462282 5.414021 4.290737 3.629933 6.227195 4.668580 4.807157 5.574303 4.531085 5.039303 4.262418 5.685014 5.762980 6.393741 6.072168 7.072833 7.098868 3.096320 2.642445 2.094976 3.629641 2.398971 1.101322 3.350721 0.000000 5.376551 5.799143 5.310915 4.597663 4.032903 6.649805 4.475252 4.136930 4.619200 3.866386 6.058375 5.512594 6.685826 6.831187 5.971696 5.426583 6.787502 6.543329 3.763778 3.350649 2.095530 4.175712 3.631142 1.100519 2.633334 1.779538 0.000000 3.650243 4.234615 3.901741 2.847763 2.287504 5.160127 2.977933 3.016830 3.841870 2.833677 4.361061 3.934237 4.949178 5.201327 4.871722 4.623562 5.683700 5.451744 2.625826 2.739619 2.138884 3.759246 3.072207 1.114995 2.744412 1.792569 1.782961 0.000000 5.661422 5.494599 4.744725 5.106496 5.004533 6.151544 4.424404 4.117011 4.028660 4.473393 6.686320 6.409915 7.497301 7.233071 4.834037 3.967641 5.510753 5.482799 3.761377 3.350649 2.095855 3.629765 4.175736 2.640005 1.100748 3.628440 2.394897 3.086185 0.000000 5.277093 4.842497 4.358495 5.161386 5.305774 5.221009 4.541944 4.738880 4.669556 5.385324 6.242922 6.044238 7.206616 6.533743 4.364634 3.558348 4.716057 5.261404 3.068593 2.635206 2.095188 2.396833 3.628334 3.348476 1.100897 4.174767 3.627773 3.759608 1.778902 0.000000 4.082902 3.752206 2.975746 3.655480 3.832863 4.426526 2.863256 2.948754 2.987938 3.649697 5.265062 5.211646 6.082173 5.764076 3.182321 2.498120 3.873100 3.943310 2.623241 2.747769 2.140434 3.091358 3.763728 2.738140 1.113053 3.760043 3.062959 2.617142 1.786747 1.791123 0.000000 C8H19BN3(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 0 148.9167 AuxInfo=1/0/N:11,15,2,1,3,8,4,7;20,24,25,21/E:;(1,2,3)/CRV:3.3,4.3,5.3;/rA:31nC3C3C3NHHNBHHCHHHCHHHHCNHHCCHHHHHH/rB:s1;s2;s1;s4;s2;s3s4;s7;s8;s8;s1;s11;s11;s11;s3;s15;s15;s15;;s19;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:1.6462,1.2118,-.0342;1.852,.2382,-.9928;1.4943,-1,-.4464;1.2352,.5628,1.1157;.6114,.9677,1.8045;2.2336,.4014,-1.998;1.0592,-.788,.8605;.5252,-1.6925,1.8126;.4105,-2.8479,1.4986;.2039,-1.2437,2.8865;1.8171,2.688,-.0616;.8675,3.2098,.1493;2.5538,3.0273,.6852;2.1622,3.0086,-1.0527;1.519,-2.3609,-1.0353;.5102,-2.8066,-1.0757;1.9185,-2.3189,-2.0569;2.1465,-3.0482,-.4426;-.8802,1.054,-.9818;-1.9775,1.1493,-1.1459;-2.7562,.2635,-.3137;-2.173,.9401,-2.209;-2.2619,2.1961,-.9546;-2.6258,.572,1.0875;-2.494,-1.1282,-.5971;-2.9212,1.6158,1.2778;-3.2817,-.0784,1.6858;-1.5875,.4335,1.4696;-3.1671,-1.7687,-.0069;-2.6775,-1.3383,-1.6621;-1.4489,-1.4307,-.3621; 0.9876825 0.6607293 0.5373389 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= 275 275 275 275 275 MxSgAt= 31 MxSgA2= 31. 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= 275 275 275 275 275 MxSgAt= 31 MxSgA2= 31. 1 0.7779 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 C C C N H H N B H H C H H H C H H H H C N H H C C H H H H H H 13 13 13 14 1 1 14 11 1 1 13 1 1 1 13 1 1 1 1 13 14 1 1 13 13 1 1 1 1 1 1 0.06463 -0.04987 0.08777 0.05400 0.00146 0.00173 -0.06415 0.04569 -0.00517 -0.00503 -0.01768 0.00740 0.00772 0.00024 -0.02166 0.00856 0.00031 0.00809 -0.00009 0.00050 0.00067 0.00002 -0.00002 0.00040 0.00170 0.00023 0.00001 0.00020 -0.00000 0.00023 0.00021 72.65859 -56.06093 98.67407 17.44798 6.52072 7.75086 -20.72590 65.54254 -23.11011 -22.47231 -19.87708 33.09431 34.49737 1.07049 -24.34775 38.27623 1.40526 36.14728 -0.40497 0.56623 0.21664 0.07024 -0.10503 0.44518 1.91065 1.02258 0.04449 0.90353 -0.00893 1.04026 0.92107 25.92639 -20.00393 35.20936 6.22587 2.32676 2.76570 -7.39552 23.38721 -8.24626 -8.01868 -7.09264 11.80887 12.30952 0.38198 -8.68788 13.65791 0.50143 12.89825 -0.14450 0.20204 0.07730 0.02506 -0.03748 0.15885 0.68177 0.36488 0.01587 0.32240 -0.00319 0.37119 0.32866 24.23630 -18.69991 32.91413 5.82002 2.17508 2.58541 -6.91342 21.86264 -7.70870 -7.49595 -6.63028 11.03907 11.50708 0.35708 -8.12153 12.76758 0.46874 12.05744 -0.13508 0.18887 0.07226 0.02343 -0.03504 0.14850 0.63732 0.34110 0.01484 0.30139 -0.00298 0.34699 0.30724 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 0.341612 -0.118584 0.412528 0.167064 -0.001059 -0.005271 -0.093958 0.146237 -0.002044 -0.000249 -0.003236 -0.003283 -0.002504 -0.002660 -0.003786 -0.003733 -0.003182 -0.003738 0.004477 0.003116 0.006559 0.000767 0.001256 0.003007 0.004816 0.001311 0.002260 0.003286 0.002541 0.001376 0.005039 -0.198260 0.073726 -0.244184 -0.137662 -0.006175 0.006956 0.053612 -0.087179 0.015400 -0.013549 0.006542 0.006998 0.005859 0.004904 0.003815 0.004335 0.000074 0.006293 -0.001690 -0.001393 -0.002994 -0.000777 -0.000193 -0.001179 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-0.459 -0.435 0.893 -0.164 -0.155 0.319 -0.153 -0.145 0.298 11 C 13 0.8684 0.2079 -0.4502 0.4454 0.0722 0.8924 -0.218 0.9755 0.0299 -0.0039 -0.0037 0.0075 -2.059 -1.969 4.028 -0.735 -0.703 1.437 -0.687 -0.657 1.344 12 H 1 0.7321 -0.1288 -0.6689 0.5925 -0.3643 0.7185 0.3363 0.9223 0.1903 -0.0038 -0.0037 0.0075 -2.048 -1.975 4.023 -0.731 -0.705 1.436 -0.683 -0.659 1.342 13 H 1 -0.2682 0.481 0.8347 0.9355 -0.0768 0.3448 0.23 0.8733 -0.4294 -0.0048 -0.0031 0.0079 -2.551 -1.667 4.218 -0.91 -0.595 1.505 -0.851 -0.556 1.407 14 H 1 0.9276 -0.161 0.337 -0.3708 -0.5044 0.7798 -0.0444 0.8483 0.5276 -0.0041 -0.0021 0.0062 -0.547 -0.285 0.832 -0.195 -0.102 0.297 -0.182 -0.095 0.277 15 C 13 0.8815 -0.4072 0.2392 -0.3967 -0.3636 0.8429 0.2563 0.8378 0.482 -0.0049 -0.003 0.0079 -2.591 -1.621 4.212 -0.925 -0.578 1.503 -0.864 -0.541 1.405 16 H 1 0.2974 0.781 -0.5492 0.9336 -0.1174 0.3386 -0.2 0.6134 0.764 -0.0052 -0.0035 0.0087 -2.748 -1.881 4.629 -0.981 -0.671 1.652 -0.917 -0.628 1.544 17 H 1 0.8731 0.1234 0.4716 -0.3995 -0.3733 0.8373 -0.2794 0.9195 0.2766 -0.0051 -0.0029 0.008 -2.731 -1.545 4.276 -0.974 -0.551 1.526 -0.911 -0.515 1.426 18 H 1 -0.3775 0.2156 0.9005 0.2316 0.9636 -0.1336 0.8966 -0.1581 0.4137 -0.0048 -0.0018 0.0065 -2.549 -0.937 3.486 -0.909 -0.334 1.244 -0.85 -0.313 1.163 19 H 1 -0.2502 0.3212 0.9133 0.3291 0.9154 -0.2318 0.9105 -0.2426 0.3348 -0.0025 -0.0016 0.0042 -0.338 -0.221 0.559 -0.121 -0.079 0.199 -0.113 -0.074 0.186 20 C 13 -0.013 0.5002 0.8658 0.2652 0.8366 -0.4793 0.9641 -0.2234 0.1435 -0.0039 -0.0034 0.0073 -0.151 -0.131 0.282 -0.054 -0.047 0.101 -0.05 -0.044 0.094 21 N 14 -0.5727 0.1778 0.8002 0.3184 0.9478 0.0174 0.7554 -0.2648 0.5994 -0.0012 -0.001 0.0022 -0.66 -0.531 1.191 -0.236 -0.19 0.425 -0.22 -0.177 0.397 22 H 1 -0.2328 0.1874 0.9543 0.5147 0.8563 -0.0426 0.8251 -0.4813 0.2958 -0.0014 -9.0E-4 0.0023 -0.74 -0.495 1.236 -0.264 -0.177 0.441 -0.247 -0.165 0.412 23 H 1 0.1999 0.7261 0.6579 -0.3656 -0.5677 0.7376 0.909 -0.388 0.152 -0.0024 -0.0016 0.004 -0.32 -0.219 0.539 -0.114 -0.078 0.192 -0.107 -0.073 0.18 24 C 13 -0.1822 0.5782 0.7953 0.3818 0.787 -0.4846 0.9061 -0.2153 0.3642 -0.0036 -0.0029 0.0065 -0.489 -0.386 0.876 -0.175 -0.138 0.312 -0.163 -0.129 0.292 25 C 13 0.1903 0.0573 0.9801 0.4667 0.873 -0.1416 0.8637 -0.4844 -0.1394 -0.0012 -8.0E-4 0.0021 -0.658 -0.44 1.098 -0.235 -0.157 0.392 -0.219 -0.147 0.366 26 H 1 0.2444 0.4227 0.8727 0.1085 0.8824 -0.4578 0.9636 -0.2066 -0.1698 -0.0015 -0.0011 0.0025 -0.794 -0.563 1.357 -0.283 -0.201 0.484 -0.265 -0.188 0.453 27 H 1 0.2666 0.2402 0.9334 0.4571 0.8211 -0.3418 0.8486 -0.5177 -0.1091 -0.0039 -0.0015 0.0054 -2.085 -0.783 2.867 -0.744 -0.279 1.023 -0.695 -0.261 0.956 28 H 1 -0.2436 0.855 0.4578 -0.0733 -0.4869 0.8704 0.9671 0.1785 0.1813 -0.0016 -0.0012 0.0028 -0.877 -0.632 1.509 -0.313 -0.225 0.538 -0.293 -0.211 0.503 29 H 1 0.0411 0.9696 -0.2413 -0.5515 0.2234 0.8037 0.8332 0.1001 0.5439 -0.0014 -0.0011 0.0025 -0.738 -0.572 1.31 -0.263 -0.204 0.468 -0.246 -0.191 0.437 30 H 1 3.60086906e-01 8.98170997e-01 -4.90065954e-01 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 6 6 6 7 1 1 7 5 1 1 6 1 1 1 6 1 1 1 1 6 7 1 1 6 6 1 1 1 1 1 1 -0.000000765 0.000001649 -0.000001915 0.000001584 -0.000002394 0.000002453 -0.000000229 -0.000001532 -0.000004226 -0.000003295 -0.000003438 0.000003830 0.000002166 0.000000596 0.000000510 -0.000000414 0.000000426 0.000000008 -0.000001360 0.000009689 0.000000849 0.000003878 -0.000004548 0.000002968 -0.000001462 0.000000616 -0.000003133 0.000000994 0.000000546 -0.000001256 -0.000000050 0.000000121 0.000001366 -0.000000066 -0.000000220 0.000000093 0.000000655 0.000000663 0.000001527 -0.000001067 -0.000000191 0.000000627 -0.000001171 -0.000000201 0.000000215 0.000000832 0.000000299 -0.000000744 -0.000000017 -0.000000000 0.000000058 0.000000933 -0.000000197 0.000000211 0.000000692 0.000000566 0.000002453 -0.000000983 0.000001614 -0.000001782 -0.000002356 -0.000000442 -0.000001569 0.000000715 0.000000000 0.000001000 0.000000198 -0.000000325 0.000001498 0.000001915 0.000001397 -0.000001061 0.000001605 -0.000001362 -0.000001827 -0.000000173 0.000000138 0.000000220 0.000000450 -0.000000237 0.000000046 -0.000000906 -0.000001724 -0.000000906 -0.000000963 -0.000000542 -0.000000632 0.000000606 -0.000000164 -0.000000461 -0.000001946 -0.000000802 -0.000000421 0.000009689 0.000001805 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7779 open 1 1 1 -504.827207037430 -504.827207806675 -0.000000769244 -504.827207852596 -0.000000045921 -504.827207853627 -0.000000001031 -504.827207854050 -0.000000000423 -504.827207854071 -0.000000000021 -504.827207854076 -0.000000000005 -504.827207854 7 0.7779 4.989882699284e+02 -2.639338148386e+03 8.997097443935e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145569568 LenY= 3145493502 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. 0.7779 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C N H H N B H H C H H H C H H H H C N H H C C H H H H H H 13 13 13 14 1 1 14 11 1 1 13 1 1 1 13 1 1 1 1 13 14 1 1 13 13 1 1 1 1 1 1 0.06463 -0.04987 0.08778 0.05400 0.00146 0.00173 -0.06414 0.04569 -0.00517 -0.00503 -0.01768 0.00740 0.00772 0.00024 -0.02166 0.00856 0.00031 0.00809 -0.00009 0.00050 0.00067 0.00002 -0.00002 0.00040 0.00170 0.00023 0.00001 0.00020 -0.00000 0.00023 0.00021 72.66070 -56.06240 98.67647 17.44922 6.52187 7.75149 -20.72550 65.54123 -23.11002 -22.47149 -19.87720 33.09733 34.49556 1.07051 -24.34897 38.27889 1.40540 36.14764 -0.40281 0.56308 0.21674 0.07040 -0.10472 0.44659 1.91629 1.02349 0.04450 0.90426 -0.00907 1.04129 0.92103 25.92714 -20.00446 35.21022 6.22632 2.32717 2.76592 -7.39537 23.38674 -8.24623 -8.01839 -7.09268 11.80995 12.30887 0.38199 -8.68832 13.65886 0.50148 12.89838 -0.14373 0.20092 0.07734 0.02512 -0.03737 0.15936 0.68378 0.36521 0.01588 0.32266 -0.00323 0.37156 0.32865 24.23700 -18.70041 32.91493 5.82043 2.17546 2.58562 -6.91328 21.86220 -7.70867 -7.49568 -6.63032 11.04008 11.50648 0.35708 -8.12194 12.76846 0.46879 12.05756 -0.13436 0.18782 0.07230 0.02348 -0.03493 0.14897 0.63920 0.34140 0.01484 0.30163 -0.00302 0.34734 0.30722 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 0.341481 -0.118540 0.412365 0.166989 -0.001063 -0.005270 -0.093881 0.146140 -0.002044 -0.000254 -0.003234 -0.003286 -0.002500 -0.002657 -0.003786 -0.003730 -0.003183 -0.003742 0.004471 0.003111 0.006557 0.000767 0.001254 0.003007 0.004820 0.001310 0.002260 0.003283 0.002543 0.001377 0.005041 -0.198184 0.073699 -0.244077 -0.137641 -0.006169 0.006955 0.053554 -0.087118 0.015398 -0.013543 0.006541 0.007001 0.005855 0.004902 0.003815 0.004331 0.000076 0.006297 -0.001686 -0.001390 -0.002992 -0.000776 -0.000192 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17 H 1 0.8731 0.1229 0.4717 -0.3998 -0.3731 0.8372 -0.2788 0.9196 0.2766 -0.0051 -0.0029 0.008 -2.731 -1.545 4.276 -0.974 -0.551 1.526 -0.911 -0.515 1.426 18 H 1 -0.3775 0.2158 0.9005 0.2322 0.9635 -0.1335 0.8964 -0.1587 0.4138 -0.0048 -0.0018 0.0065 -2.547 -0.936 3.483 -0.909 -0.334 1.243 -0.85 -0.312 1.162 19 H 1 -0.2501 0.3216 0.9132 0.3297 0.9151 -0.232 0.9103 -0.2431 0.3349 -0.0025 -0.0016 0.0042 -0.338 -0.22 0.558 -0.121 -0.079 0.199 -0.113 -0.073 0.186 20 C 13 -0.0127 0.5004 0.8657 0.2656 0.8363 -0.4796 0.964 -0.2239 0.1435 -0.0039 -0.0034 0.0073 -0.151 -0.131 0.282 -0.054 -0.047 0.101 -0.05 -0.044 0.094 21 N 14 -0.5724 0.1787 0.8003 0.3193 0.9475 0.0168 0.7553 -0.2651 0.5994 -0.0012 -0.001 0.0022 -0.66 -0.531 1.191 -0.236 -0.189 0.425 -0.22 -0.177 0.397 22 H 1 -0.2324 0.188 0.9543 0.5152 0.856 -0.0432 0.825 -0.4816 0.2958 -0.0014 -9.0E-4 0.0023 -0.74 -0.495 1.235 -0.264 -0.177 0.441 -0.247 -0.165 0.412 23 H 1 0.2002 0.7261 0.6578 -0.3659 -0.5674 0.7377 0.9089 -0.3884 0.1521 -0.0024 -0.0016 0.004 -0.32 -0.219 0.54 -0.114 -0.078 0.193 -0.107 -0.073 0.18 24 C 13 -0.1818 0.5786 0.7951 0.3822 0.7866 -0.485 0.906 -0.2157 0.3641 -0.0036 -0.0029 0.0065 -0.49 -0.387 0.876 -0.175 -0.138 0.313 -0.163 -0.129 0.292 25 C 13 0.1902 0.057 0.9801 0.4672 0.8728 -0.1414 0.8634 -0.4848 -0.1394 -0.0012 -8.0E-4 0.0021 -0.658 -0.44 1.098 -0.235 -0.157 0.392 -0.22 -0.147 0.366 26 H 1 0.2446 0.4224 0.8728 0.1089 0.8825 -0.4576 0.9635 -0.207 -0.1699 -0.0015 -0.0011 0.0025 -0.794 -0.564 1.357 -0.283 -0.201 0.484 -0.265 -0.188 0.453 27 H 1 0.2666 0.2398 0.9335 0.4576 0.8209 -0.3416 0.8482 -0.5183 -0.1091 -0.0039 -0.0015 0.0054 -2.085 -0.784 2.869 -0.744 -0.28 1.024 -0.696 -0.261 0.957 28 H 1 -0.2433 0.8553 0.4574 -0.0735 -0.4865 0.8706 0.9672 0.1782 0.1812 -0.0016 -0.0012 0.0028 -0.878 -0.632 1.51 -0.313 -0.225 0.539 -0.293 -0.211 0.504 29 H 1 0.0414 0.9696 -0.2413 -0.5515 0.2236 0.8037 0.8332 0.0998 0.5439 -0.0014 -0.0011 0.0025 -0.739 -0.572 1.31 -0.264 -0.204 0.468 -0.246 -0.191 0.437 30 H 1 PT1066.700S Mon Jul 1 09:22:59 2024 -14.50997 -14.50531 -14.42547 -10.33859 -10.32887 -10.31586 -10.31268 -10.30941 -10.30711 -10.30134 -10.29711 -6.83559 -1.14393 -1.01100 -0.94301 -0.90232 -0.81885 -0.80966 -0.79121 -0.78879 -0.69963 -0.67760 -0.67137 -0.65741 -0.57643 -0.56202 -0.55022 -0.55009 -0.54264 -0.52980 -0.51977 -0.51508 -0.49946 -0.48455 -0.48120 -0.47405 -0.47015 -0.46670 -0.44827 -0.44403 -0.44021 -0.43916 -0.40203 -0.36971 -0.35249 -0.28421 -0.18840 0.07223 0.11989 0.12650 0.14573 0.15320 0.15789 0.17674 0.18002 0.19327 0.19513 0.20518 0.20957 0.21100 0.22407 0.22761 0.23114 0.23310 0.24666 0.25308 0.25735 0.27000 0.27784 0.29221 0.30516 0.30815 0.31980 0.32441 0.34131 0.35590 0.36853 0.39080 0.42764 0.43692 0.45422 0.46712 0.48710 0.50909 0.51404 0.52277 0.53598 0.54107 0.55343 0.56537 0.56595 0.57758 0.59473 0.63022 0.63815 0.65451 0.66913 0.68424 0.69496 0.70830 0.71038 0.71509 0.72694 0.72825 0.73382 0.73862 0.74337 0.74879 0.75041 0.75339 0.75879 0.76378 0.77120 0.78044 0.79108 0.79396 0.80710 0.80935 0.81217 0.81971 0.82620 0.84018 0.84781 0.87570 0.88716 0.90284 0.93057 0.93633 0.96765 0.97265 0.97966 0.98953 1.01406 1.02719 1.08001 1.09509 1.10029 1.13586 1.14080 1.16370 1.18447 1.19904 1.22057 1.22485 1.23943 1.25598 1.26854 1.27102 1.29194 1.30262 1.33138 1.39583 1.43124 1.45020 1.47930 1.53721 1.56275 1.57376 1.57691 1.59584 1.60029 1.60562 1.61606 1.61769 1.63032 1.63666 1.64696 1.65898 1.70313 1.74118 1.74992 1.75404 1.76143 1.80233 1.81620 1.83148 1.83511 1.85215 1.85689 1.86287 1.86950 1.87685 1.88568 1.89464 1.89943 1.91269 1.91857 1.92952 1.94083 1.94249 1.94677 1.96288 1.97161 1.97686 1.98795 2.00325 2.04276 2.05022 2.08157 2.09152 2.10246 2.10518 2.11522 2.14697 2.17383 2.18132 2.20229 2.23845 2.24787 2.27916 2.28261 2.28563 2.32700 2.33788 2.34329 2.37658 2.37891 2.39038 2.39408 2.41019 2.46569 2.50165 2.51414 2.51758 2.51958 2.53396 2.55468 2.57771 2.62792 2.64108 2.67969 2.71022 2.72978 2.73706 2.73994 2.74722 2.75923 2.80276 2.80375 2.80683 2.81812 2.84221 2.88440 2.92968 2.95600 2.97415 2.98545 2.98834 3.00100 3.01481 3.03229 3.04328 3.08971 3.13918 3.17000 3.19462 3.23567 3.23902 3.26337 3.26382 3.43244 3.50800 3.57840 -14.51167 -14.50302 -14.42544 -10.33401 -10.32312 -10.31626 -10.31266 -10.30940 -10.30706 -10.30183 -10.29917 -6.83306 -1.14084 -1.01093 -0.93645 -0.89578 -0.81664 -0.80744 -0.79114 -0.78869 -0.69834 -0.67125 -0.66629 -0.65387 -0.56875 -0.55637 -0.55010 -0.54997 -0.53880 -0.52531 -0.51708 -0.50777 -0.49701 -0.48246 -0.47834 -0.47211 -0.46822 -0.46573 -0.44586 -0.44397 -0.44014 -0.43910 -0.39925 -0.35045 -0.33300 -0.28356 0.02752 0.09505 0.12303 0.14245 0.15008 0.15363 0.15982 0.17716 0.18028 0.19348 0.19536 0.20666 0.20954 0.21269 0.22495 0.22863 0.23207 0.23476 0.24690 0.25489 0.25904 0.27192 0.27804 0.29673 0.31062 0.31140 0.32260 0.32736 0.34374 0.35861 0.37362 0.39402 0.42867 0.44655 0.45642 0.47203 0.49017 0.51167 0.51638 0.52387 0.53760 0.54500 0.55551 0.56838 0.57037 0.58120 0.59919 0.63233 0.63893 0.65760 0.66873 0.68683 0.69963 0.71000 0.71399 0.71636 0.72828 0.73020 0.73453 0.74092 0.74406 0.75023 0.75088 0.75478 0.75991 0.76517 0.77261 0.78053 0.79501 0.79617 0.80824 0.81065 0.81497 0.82124 0.82798 0.84269 0.85206 0.87838 0.89111 0.90496 0.93547 0.93806 0.96908 0.97470 0.98022 0.99359 1.01749 1.02934 1.08605 1.09902 1.10545 1.13972 1.14512 1.16600 1.18553 1.19949 1.22270 1.23058 1.24737 1.26096 1.26968 1.27437 1.29351 1.30515 1.33460 1.39591 1.43374 1.45308 1.48993 1.54369 1.56804 1.57393 1.57830 1.59855 1.60482 1.60817 1.61885 1.61928 1.63270 1.63740 1.65096 1.66033 1.70830 1.74264 1.75110 1.75545 1.76667 1.80468 1.81886 1.83579 1.83815 1.85424 1.86031 1.86503 1.87195 1.87851 1.88847 1.89529 1.90212 1.91343 1.91890 1.93273 1.94112 1.94286 1.94766 1.96552 1.97419 1.98565 1.99316 2.01126 2.04397 2.05076 2.08434 2.09200 2.10260 2.10552 2.11827 2.14870 2.17902 2.18497 2.20666 2.24137 2.25101 2.27926 2.28290 2.29081 2.33175 2.33931 2.34538 2.37869 2.38084 2.39059 2.39874 2.41323 2.46596 2.50326 2.51501 2.52002 2.52032 2.53503 2.55660 2.57963 2.63268 2.64393 2.68386 2.71281 2.73246 2.73801 2.74092 2.74846 2.76324 2.80298 2.80455 2.80718 2.81985 2.84478 2.88827 2.93154 2.95615 2.97427 2.98592 2.98871 3.00150 3.01540 3.03383 3.04503 3.09330 3.14196 3.17188 3.19884 3.23579 3.23914 3.26345 3.26391 3.43390 3.51070 3.58069 2-A. 3.60662613e-01 8.98034639e-01 -4.89986830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9167 2.2826 -1.2454 2.7571 -82.3539 -73.6971 -76.7828 2.6074 -4.1510 5.7165 -4.7427 3.9142 0.8285 2.6074 -4.1510 5.7165 10.8496 25.3643 -21.2952 2.5511 1.0459 -2.2948 -1.9493 14.8745 -10.0319 0.9621 -1838.5103 -1125.1998 -621.5749 32.3815 -39.8726 10.2694 41.8219 -11.8384 46.4352 -445.3847 -371.6604 -299.3152 9.7366 -5.6518 8.0821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -504.8272079 0.777884 0. 0.750467 6.101E-9 1.122E-6 -3.5277027,2.9117445,0.6159582,1.9358264,3.0880103,-4.2487938 C01 [X(C8H19B1N3)] -0.3602805 -0.898188 -0.4899868 0.000000345 -0.000000198 -0.000000600 0.000003968 -0.000001822 0.000000042 -0.000000143 0.000000138 -0.000001312 -0.000001797 -0.000000139 0.000003257 0.000001463 0.000000096 -0.000001257 -0.000000437 -0.000000001 0.000000478 -0.000001814 0.000004274 0.000001226 0.000000581 -0.000000364 0.000001297 -0.000000135 0.000000347 -0.000001043 0.000000212 0.000000817 -0.000000529 -0.000000005 -0.000000274 0.000000631 -0.000000292 -0.000000136 0.000000269 0.000000361 0.000000401 0.000001528 -0.000000872 -0.000000097 0.000001211 -0.000000830 0.000000148 0.000000273 -0.000000202 -0.000000028 -0.000000862 -0.000000249 -0.000000175 -0.000000082 0.000000457 0.000000028 -0.000000057 -0.000003587 -0.000000117 0.000000962 0.000000382 -0.000000579 -0.000000625 -0.000000528 -0.000000293 -0.000000406 -0.000000652 -0.000000506 0.000000154 -0.000000933 -0.000000250 0.000000022 0.000001639 0.000001652 0.000001438 -0.000000103 0.000000234 -0.000001350 0.000000190 0.000000024 -0.000000281 0.000000099 0.000000188 -0.000000240 0.000000972 -0.000002330 -0.000001635 -0.000000622 -0.000000139 -0.000000423 0.000000585 -0.000000393 -0.000000843 0.000001946 -0.000000506 -0.000001244 148.9167 AuxInfo=1/0/N:11,15,2,1,3,8,4,7;20,24,25,21/E:;(1,2,3)/CRV:3.3,4.3,5.3;/rA:31nC3C3C3NHHNBHHCHHHCHHHHCNHHCCHHHHHH/rB:s1;s2;s1;s4;s2;s3s4;s7;s8;s8;s1;s11;s11;s11;s3;s15;s15;s15;;s19;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:-1.6457,-1.2125,-.0342;-1.8519,-.239,-.9928;-1.4947,.9993,-.4464;-1.235,-.5634,1.1157;-.611,-.9679,1.8045;-2.2335,-.4024,-1.998;-1.0595,.7875,.8605;-.526,1.6923,1.8126;-.4117,2.8477,1.4986;-.2044,1.2436,2.8865;-1.8159,-2.6888,-.0616;-.8661,-3.2102,.1493;-2.5525,-3.0284,.6852;-2.1609,-3.0095,-1.0527;-1.52,2.3602,-1.0353;-.5114,2.8064,-1.0757;-1.9195,2.3181,-2.0569;-2.1478,3.0473,-.4426;.8806,-1.0537,-.9818;1.978,-1.1485,-1.1459;2.7563,-.2623,-.3137;2.1734,-.9392,-2.2091;2.2628,-2.1951,-.9546;2.6261,-.5709,1.0875;2.4935,1.1292,-.5971;2.9219,-1.6146,1.2778;3.2817,.0798,1.6858;1.5877,-.4328,1.4696;3.1663,1.77,-.0069;2.677,1.3394,-1.6621;1.4483,1.4313,-.3621; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 87 C1[X(C8H19BN3)] 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 0 148.9167 AuxInfo=1/0/N:11,15,2,1,3,8,4,7;20,24,25,21/E:;(1,2,3)/CRV:3.3,4.3,5.3;/rA:31nC3C3C3NHHNBHHCHHHCHHHHCNHHCCHHHHHH/rB:s1;s2;s1;s4;s2;s3s4;s7;s8;s8;s1;s11;s11;s11;s3;s15;s15;s15;;s19;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:-1.6457,-1.2125,-.0342;-1.8519,-.239,-.9928;-1.4947,.9993,-.4464;-1.235,-.5634,1.1157;-.611,-.9679,1.8045;-2.2335,-.4024,-1.998;-1.0595,.7875,.8605;-.526,1.6923,1.8126;-.4117,2.8477,1.4986;-.2044,1.2436,2.8865;-1.8159,-2.6888,-.0616;-.8661,-3.2102,.1493;-2.5525,-3.0284,.6852;-2.1609,-3.0095,-1.0527;-1.52,2.3602,-1.0353;-.5114,2.8064,-1.0757;-1.9195,2.3181,-2.0569;-2.1478,3.0473,-.4426;.8806,-1.0537,-.9818;1.978,-1.1485,-1.1459;2.7563,-.2623,-.3137;2.1734,-.9392,-2.2091;2.2628,-2.1951,-.9546;2.6261,-.5709,1.0875;2.4935,1.1292,-.5971;2.9219,-1.6146,1.2778;3.2817,.0798,1.6858;1.5877,-.4328,1.4696;3.1663,1.77,-.0069;2.677,1.3394,-1.6621;1.4483,1.4313,-.3621; 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 12 12 12 14 1 1 14 11 1 1 12 1 1 1 12 1 1 1 1 12 14 1 1 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 2 3 1 1 0 1 1 1 0 1 1 1 1 0 2 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "71_a_TMA_2.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 1 1 1 2 2 3 3 4 4 5 7 8 8 11 11 11 15 15 15 19 20 20 20 21 21 24 24 24 25 25 25 2 4 11 3 6 7 15 5 7 28 8 9 10 12 13 14 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 1.3817 1.3829 1.4864 1.3999 1.0875 1.3937 1.4831 1.0136 1.386 2.2875 1.4177 1.2028 1.2075 1.1038 1.1025 1.0973 1.1036 1.0978 1.1033 1.1136 1.4434 1.101 1.1015 1.4407 1.4442 1.1013 1.1005 1.115 1.1007 1.1009 1.1131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 2 2 7 1 1 5 4 3 3 4 7 7 9 1 1 1 12 12 13 3 3 3 16 16 17 19 19 19 21 21 22 20 20 24 21 21 21 26 26 27 21 21 21 29 29 30 5 1 1 1 2 2 2 3 3 3 4 4 4 5 7 7 7 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 28 4 11 11 3 6 6 7 15 15 5 7 7 28 4 8 8 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 22 23 22 23 23 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 24 106.89 132.0591 121.0361 108.3223 126.0026 125.6736 108.1356 130.7249 121.1393 124.093 109.9988 115.8634 113.5076 106.3372 130.5686 123.0936 118.26 117.4128 124.3239 111.5345 111.7143 110.0566 107.4591 107.7608 108.1576 111.7093 109.9074 111.5827 108.2978 106.7352 108.4689 113.2084 107.5162 108.0655 110.1434 110.1103 107.6022 112.3667 112.3515 112.3829 110.2867 110.381 113.0102 107.8417 107.9572 107.1727 110.148 110.0851 113.0108 107.7995 107.6248 107.9987 156.3888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 11 11 2 2 11 11 2 2 2 4 4 4 1 1 6 6 2 2 15 15 2 2 2 7 7 7 1 7 1 1 5 5 4 3 3 4 4 19 19 22 22 23 23 20 20 20 25 25 25 20 20 20 24 24 24 21 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 2 2 2 2 4 4 4 4 11 11 11 11 11 11 3 3 3 3 7 7 7 7 15 15 15 15 15 15 5 5 7 7 7 7 28 8 8 8 8 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 3 6 3 6 5 7 5 7 12 13 14 12 13 14 7 15 7 15 4 8 4 8 16 17 18 16 17 18 28 28 3 8 3 8 24 9 10 9 10 24 25 24 25 24 25 26 27 28 26 27 28 29 30 31 29 30 31 5 5 5 3.2187 -176.3455 -178.216 2.2198 -149.3405 -5.5455 31.9026 175.6977 120.2386 -119.4751 0.6892 -61.3637 58.9227 179.0869 0.2055 -179.9691 179.7716 -0.4031 -3.5286 176.1828 176.626 -3.6626 -118.4247 1.8126 122.1826 61.3815 -178.3813 -58.0113 93.7746 -48.1395 5.6403 -174.0981 152.711 -27.0274 -93.8112 0.3457 -179.0109 -179.9849 0.6585 64.6355 -63.2743 -174.9608 57.1294 -56.4497 175.6405 57.2453 176.31 -63.6915 -174.8614 -55.7967 64.2017 -175.0946 -56.3533 64.4931 57.0041 175.7454 -63.4082 77.6533 -44.5969 -160.5262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00052 0.00100 0.00117 0.00275 0.00306 0.00408 0.00432 0.00512 0.00560 0.00798 0.00894 0.01162 0.01632 0.01822 0.01899 0.02702 0.03682 0.03878 0.04317 0.05520 0.05554 0.05560 0.05596 0.05624 0.06058 0.06076 0.06156 0.06223 0.07014 0.08398 0.09239 0.09707 0.11095 0.11567 0.11972 0.12234 0.12361 0.12759 0.12835 0.13466 0.13766 0.13827 0.14570 0.14726 0.15598 0.16186 0.16467 0.17101 0.17221 0.17692 0.19115 0.19632 0.20246 0.23997 0.24063 0.24870 0.25357 0.27543 0.29822 0.30823 0.31320 0.32113 0.33235 0.33369 0.33557 0.33675 0.34052 0.34080 0.34178 0.34192 0.34262 0.34346 0.35146 0.35278 0.35398 0.35565 0.36747 0.37627 0.39039 0.39915 0.40724 0.41091 0.41875 0.45631 0.48571 0.50374 Angle between quadratic step and forces= 79.74 degrees. 1 2 0.00084716 0.00000025 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.61109 2.61324 2.80880 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2.80880 2.64539 2.05515 2.63364 2.80257 1.91545 2.61914 4.32166 2.67900 2.27287 2.28181 2.08592 2.08350 2.07367 2.08556 2.07453 2.08495 2.10450 2.72768 2.08055 2.08148 2.72260 2.72921 2.08120 2.07968 2.10703 2.08011 2.08040 2.10336 1.86559 2.30486 2.11247 1.89058 2.19916 2.19341 1.88732 2.28158 2.11428 2.16573 1.91981 2.02214 1.98124 1.85594 2.27885 2.14838 2.06401 2.04924 2.16987 1.94665 1.94977 1.92085 1.87552 1.88078 1.88771 1.94971 1.91825 1.94748 1.89015 1.86288 1.89314 1.97584 1.87651 1.88611 1.92237 1.92179 1.87802 1.96115 1.96089 1.96147 1.92487 1.92652 1.97239 1.88220 1.88418 1.87053 1.92244 1.92135 1.97241 1.88146 1.87842 1.88493 2.73038 0.05618 -3.07776 -3.11044 0.03880 -2.60623 -0.09685 0.55705 3.06644 2.09813 -2.08566 0.01160 -1.07141 1.02798 3.12524 0.00364 -3.14101 3.13761 -0.00704 -0.06168 3.07482 3.08263 -0.06406 -2.06679 0.03175 2.13261 1.07141 -3.11324 -1.01239 1.63570 -0.84084 0.09853 -3.03844 2.66509 -0.47187 -1.63708 0.00610 -3.12427 -3.14134 0.01148 1.12811 -1.10433 -3.05364 0.99710 -0.98522 3.06552 0.99927 3.07736 -1.11143 -3.05178 -0.97369 1.12070 -3.05614 -0.98372 1.12544 0.99477 3.06719 -1.10683 1.35477 -0.77887 -2.80223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002632 0.000847 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.271495e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 275 A 263 A 263 433 275 47 46 735.8362305110 31 31 31 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 -0.0233043009 0.000000 1.381731 0.000000 2.254985 1.399879 0.000000 1.382866 2.220760 2.224825 0.000000 2.123939 3.145801 3.117317 1.013609 0.000000 2.204209 1.087537 2.217667 3.273901 4.172703 0.000000 2.268081 2.261960 1.393654 1.385970 2.043029 3.311378 0.000000 3.619698 3.654936 2.553810 2.465026 2.661576 4.671646 1.417671 0.000000 4.511901 4.220090 2.893523 3.529831 3.833027 5.109624 2.251898 1.202751 0.000000 4.079236 4.467856 3.582340 2.731833 2.495376 5.539430 2.245895 1.207484 2.131302 0.000000 1.486354 2.621072 3.722065 2.498206 2.809899 3.025239 3.675246 4.936664 5.921052 5.172241 0.000000 2.152238 3.332249 4.297669 2.841749 2.798642 3.790040 4.065084 5.188101 6.222915 5.269371 1.103822 0.000000 2.153478 3.329786 4.315379 2.828058 3.044380 3.767985 4.101412 5.259596 6.306640 5.348811 1.102543 1.778845 0.000000 2.128877 2.788332 4.108818 3.397496 3.838464 2.774214 4.392157 5.743696 6.623879 6.118352 1.097338 1.778075 1.781520 0.000000 3.712476 2.620712 1.483056 3.640824 4.468474 3.011307 2.505866 3.089473 2.808302 4.284666 5.150600 5.732393 5.750124 5.407916 0.000000 4.303817 3.328403 2.151351 4.084259 4.748763 3.756636 2.850434 3.095780 2.576566 4.270359 5.738249 6.150234 6.427451 6.045361 1.103631 0.000000 4.078195 2.770522 2.124461 4.340194 5.236478 2.739165 3.404930 4.160178 3.898185 5.341726 5.390867 6.044734 6.041978 5.426833 1.097794 1.784350 0.000000 4.308652 3.345142 2.149541 4.037133 4.851084 3.785055 2.826444 3.090704 2.611953 4.255970 5.758296 6.414713 6.192731 6.087451 1.103308 1.771024 1.786011 0.000000 2.702883 2.851370 3.184912 3.019223 3.161584 3.339818 3.247805 4.162640 4.800310 4.628052 3.285106 2.996827 4.297122 3.616842 4.173820 4.104456 4.512781 5.126361 0.000000 3.790972 3.939375 4.142736 3.972476 3.929411 4.361120 4.123156 4.805491 5.354749 5.171626 4.235857 3.743957 5.235766 4.539084 4.955780 4.673663 5.295049 5.926307 1.113647 0.000000 4.512015 4.657972 4.436236 4.250146 4.040151 5.268197 4.128085 4.372043 4.795040 4.612489 5.182308 4.693156 6.068988 5.680854 5.068060 4.547011 5.617822 5.917743 2.142572 1.443425 0.000000 4.403436 4.262904 4.507766 4.776207 4.884850 4.444456 4.780739 5.512275 5.896605 6.031887 4.856674 4.467367 5.922480 4.940630 5.089779 4.745781 5.233072 6.138820 1.786176 1.100982 2.095275 0.000000 4.133938 4.556172 4.958033 4.379889 4.168610 4.951708 4.819641 5.526932 6.212991 5.715471 4.204456 3.469741 5.154720 4.499181 5.921837 5.720700 6.251093 6.870117 1.792826 1.101470 2.095235 1.777317 0.000000 4.462947 4.948749 4.669001 3.861131 3.339156 5.758842 3.934517 3.947533 4.591684 3.813190 5.053440 4.476747 5.746244 5.782977 5.503471 5.092109 6.236678 6.182418 2.749895 2.396230 1.440738 3.347841 2.634479 0.000000 4.788891 4.572841 3.993155 4.438471 4.450096 5.162593 3.855534 3.903963 3.973040 4.407688 5.782326 5.538446 6.662802 6.245043 4.220862 3.474372 4.797774 5.024349 2.741232 2.398919 1.444233 2.641836 3.351489 2.397127 0.000000 4.769237 5.462282 5.414021 4.290737 3.629933 6.227195 4.668580 4.807157 5.574303 4.531085 5.039303 4.262418 5.685014 5.762980 6.393741 6.072168 7.072833 7.098868 3.096320 2.642445 2.094976 3.629641 2.398971 1.101322 3.350721 0.000000 5.376551 5.799143 5.310915 4.597663 4.032903 6.649805 4.475252 4.136930 4.619200 3.866386 6.058375 5.512594 6.685826 6.831187 5.971696 5.426583 6.787502 6.543329 3.763778 3.350649 2.095530 4.175712 3.631142 1.100519 2.633334 1.779538 0.000000 3.650243 4.234615 3.901741 2.847763 2.287504 5.160127 2.977933 3.016830 3.841870 2.833677 4.361061 3.934237 4.949178 5.201327 4.871722 4.623562 5.683700 5.451744 2.625826 2.739619 2.138884 3.759246 3.072207 1.114995 2.744412 1.792569 1.782961 0.000000 5.661422 5.494599 4.744725 5.106496 5.004533 6.151544 4.424404 4.117011 4.028660 4.473393 6.686320 6.409915 7.497301 7.233071 4.834037 3.967641 5.510753 5.482799 3.761377 3.350649 2.095855 3.629765 4.175736 2.640005 1.100748 3.628440 2.394897 3.086185 0.000000 5.277093 4.842497 4.358495 5.161386 5.305774 5.221009 4.541944 4.738880 4.669556 5.385324 6.242922 6.044238 7.206616 6.533743 4.364634 3.558348 4.716057 5.261404 3.068593 2.635206 2.095188 2.396833 3.628334 3.348476 1.100897 4.174767 3.627773 3.759608 1.778902 0.000000 4.082902 3.752206 2.975746 3.655480 3.832863 4.426526 2.863256 2.948754 2.987938 3.649697 5.265062 5.211646 6.082173 5.764076 3.182321 2.498120 3.873100 3.943310 2.623241 2.747769 2.140434 3.091358 3.763728 2.738140 1.113053 3.760043 3.062959 2.617142 1.786747 1.791123 0.000000 C8H19BN3(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 0 148.9167 AuxInfo=1/0/N:11,15,2,1,3,8,4,7;20,24,25,21/E:;(1,2,3)/CRV:3.3,4.3,5.3;/rA:31nC3C3C3NHHNBHHCHHHCHHHHCNHHCCHHHHHH/rB:s1;s2;s1;s4;s2;s3s4;s7;s8;s8;s1;s11;s11;s11;s3;s15;s15;s15;;s19;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:1.6462,1.2118,-.0342;1.852,.2382,-.9928;1.4943,-1,-.4464;1.2352,.5628,1.1157;.6114,.9677,1.8045;2.2336,.4014,-1.998;1.0592,-.788,.8605;.5252,-1.6925,1.8126;.4105,-2.8479,1.4986;.2039,-1.2437,2.8865;1.8171,2.688,-.0616;.8675,3.2098,.1493;2.5538,3.0273,.6852;2.1622,3.0086,-1.0527;1.519,-2.3609,-1.0353;.5102,-2.8066,-1.0757;1.9185,-2.3189,-2.0569;2.1465,-3.0482,-.4426;-.8802,1.054,-.9818;-1.9775,1.1493,-1.1459;-2.7562,.2635,-.3137;-2.173,.9401,-2.209;-2.2619,2.1961,-.9546;-2.6258,.572,1.0875;-2.494,-1.1282,-.5971;-2.9212,1.6158,1.2778;-3.2817,-.0784,1.6858;-1.5875,.4335,1.4696;-3.1671,-1.7687,-.0069;-2.6775,-1.3383,-1.6621;-1.4489,-1.4307,-.3621; 0.9876825 0.6607293 0.5373389 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= 275 275 275 275 275 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -504.827207854069 -504.827207854 1 0.7779 4.989882702996e+02 -2.639338144998e+03 8.997097406345e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145569568 LenY= 3145493502 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. 0.7779 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2432941862. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.10D-14 1.04D-09 XBig12= 1.40D+02 5.52D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.10D-14 1.04D-09 XBig12= 1.08D+01 6.19D-01. 93 vectors produced by pass 2 Test12= 2.10D-14 1.04D-09 XBig12= 3.04D-01 1.26D-01. 93 vectors produced by pass 3 Test12= 2.10D-14 1.04D-09 XBig12= 4.67D-03 1.42D-02. 93 vectors produced by pass 4 Test12= 2.10D-14 1.04D-09 XBig12= 3.94D-05 7.10D-04. 93 vectors produced by pass 5 Test12= 2.10D-14 1.04D-09 XBig12= 3.26D-07 6.75D-05. 92 vectors produced by pass 6 Test12= 2.10D-14 1.04D-09 XBig12= 2.82D-09 4.43D-06. 40 vectors produced by pass 7 Test12= 2.10D-14 1.04D-09 XBig12= 2.56D-11 5.40D-07. 6 vectors produced by pass 8 Test12= 2.10D-14 1.04D-09 XBig12= 1.91D-13 3.98D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.04D-09 XBig12= 1.45D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 699 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.69 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -504.8272079 0.777884 0. 0.750467 2.456E-9 1.123E-6 0.2703775 0.2866713 -504.5405365 -504.5395923 -504.6032474 -3.5277039,2.9117467,0.6159572,1.9358305,3.0880117,-4.2487952 C01 [X(C8H19B1N3)] -0.3602807 -0.8981889 -0.4899868 -0.0780651 0.058884 0.0864279 -0.0014992 -0.3007283 -0.0397826 0.0149452 -0.2891241 0.2160381 -0.1405272 0.1333189 0.0839658 0.1215634 0.3959241 0.1166588 0.0773786 0.0337827 -0.0235237 -0.1101433 -0.2376236 -0.1415934 -0.0254538 -0.0142735 0.0165417 -0.174101 -0.6485226 -0.349743 -0.2442604 -0.1894585 0.008897 -0.1803667 -0.4850069 -0.2608168 0.1870015 0.8290217 -0.2573406 0.3229614 0.1240842 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-0.0269566 0.1030123 -0.0609434 -0.1044171 0.0485549 -0.0305157 -0.0162485 0.0812964 -0.0209478 -0.0090739 0.0330586 0.0591603 0.013718 -0.0619179 -0.0146225 0.061736 -0.0274594 -0.0648232 0.040337 -0.0755392 0.0020451 0.0712698 0.0220135 0.0747635 -0.067582 0.0492253 0.0710805 -0.0934812 0.007053 -0.1658413 -0.0531349 -0.033091 0.0497564 -0.0251615 -0.0447284 0.0763801 -0.0288849 -0.0252145 0.4733494 0.0126537 -0.0041615 0.0657455 0.2632484 0.1531846 0.0414202 0.1450285 0.2587002 -0.7754966 0.0416955 0.0472162 0.047691 -0.5526051 0.0199677 0.0651978 0.0202933 -0.5806306 0.0242659 -0.0150337 0.0281887 -0.028616 0.0544512 0.0588607 0.0270383 -0.0102778 -0.1456631 0.0221966 0.0407291 -0.0170274 0.0382217 -0.1478639 -0.011791 -0.0292793 0.0568911 0.055533 0.4804512 -0.0544661 -0.0626743 -0.0465909 0.1575326 -0.0766187 -0.1452977 -0.0859595 0.4879808 0.4508136 -0.0491305 -0.0541452 -0.1263472 0.4546586 -0.0820892 -0.0475363 -0.0626315 0.1506028 0.0250416 0.0341502 0.0000158 0.0854581 -0.1271387 0.0869463 0.014461 0.0190039 0.025449 -0.0184552 -0.0454694 -0.0518743 -0.0939496 0.0063649 -0.0922034 -0.0447938 -0.0315271 -0.0296723 -0.2585917 -0.0024944 0.1492828 0.0302448 -0.0090198 -0.0065727 0.0342252 0.024638 -0.0891732 -0.0267618 -0.059074 -0.0481483 -0.0502967 -0.0408093 -0.0307274 -0.088321 -0.0919946 0.0131778 0.0345833 0.0053807 0.0186767 0.0165305 0.0248077 0.0208554 0.0618775 0.0870338 -0.1307641 -0.1951208 0.1049844 0.0107717 -0.0069858 -0.0657236 0.0248205 0.0479675 -0.0233364 0.0049396 110.6411308|12.2887571|158.9430376|16.0438345|12.4122655|131.4760125 0.000000327 -0.000000197 -0.000000615 0.000003960 -0.000001934 0.000000050 -0.000000118 0.000000159 -0.000001273 -0.000001813 -0.000000156 0.000003209 0.000001469 0.000000096 -0.000001247 -0.000000439 -0.000000001 0.000000472 -0.000001805 0.000004288 0.000001251 0.000000593 -0.000000352 0.000001306 -0.000000147 0.000000348 -0.000001039 0.000000219 0.000000816 -0.000000535 -0.000000007 -0.000000247 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AuxInfo=1/0/N:11,15,2,1,3,8,4,7;20,24,25,21/E:;(1,2,3)/CRV:3.3,4.3,5.3;/rA:31nC3C3C3NHHNBHHCHHHCHHHHCNHHCCHHHHHH/rB:s1;s2;s1;s4;s2;s3s4;s7;s8;s8;s1;s11;s11;s11;s3;s15;s15;s15;;s19;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:-1.6457,-1.2125,-.0342;-1.8519,-.239,-.9928;-1.4947,.9993,-.4464;-1.235,-.5634,1.1157;-.611,-.9679,1.8045;-2.2335,-.4024,-1.998;-1.0595,.7875,.8605;-.526,1.6923,1.8126;-.4117,2.8477,1.4986;-.2044,1.2436,2.8865;-1.8159,-2.6888,-.0616;-.8661,-3.2102,.1493;-2.5525,-3.0284,.6852;-2.1609,-3.0095,-1.0527;-1.52,2.3602,-1.0353;-.5114,2.8064,-1.0757;-1.9195,2.3181,-2.0569;-2.1478,3.0473,-.4426;.8806,-1.0537,-.9818;1.978,-1.1485,-1.1459;2.7563,-.2623,-.3137;2.1734,-.9392,-2.2091;2.2628,-2.1951,-.9546;2.6261,-.5709,1.0875;2.4935,1.1292,-.5971;2.9219,-1.6146,1.2778;3.2817,.0798,1.6858;1.5877,-.4328,1.4696;3.1663,1.77,-.0069;2.677,1.3394,-1.6621;1.4483,1.4313,-.3621; Gaussian 16 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C8H19BN3)] 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 0 148.9167 AuxInfo=1/0/N:11,15,2,1,3,8,4,7;20,24,25,21/E:;(1,2,3)/CRV:3.3,4.3,5.3;/rA:31nC3C3C3NHHNBHHCHHHCHHHHCNHHCCHHHHHH/rB:s1;s2;s1;s4;s2;s3s4;s7;s8;s8;s1;s11;s11;s11;s3;s15;s15;s15;;s19;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:-1.6457,-1.2125,-.0342;-1.8519,-.239,-.9928;-1.4947,.9993,-.4464;-1.235,-.5634,1.1157;-.611,-.9679,1.8045;-2.2335,-.4024,-1.998;-1.0595,.7875,.8605;-.526,1.6923,1.8126;-.4117,2.8477,1.4986;-.2044,1.2436,2.8865;-1.8159,-2.6888,-.0616;-.8661,-3.2102,.1493;-2.5525,-3.0284,.6852;-2.1609,-3.0095,-1.0527;-1.52,2.3602,-1.0353;-.5114,2.8064,-1.0757;-1.9195,2.3181,-2.0569;-2.1478,3.0473,-.4426;.8806,-1.0537,-.9818;1.978,-1.1485,-1.1459;2.7563,-.2623,-.3137;2.1734,-.9392,-2.2091;2.2628,-2.1951,-.9546;2.6261,-.5709,1.0875;2.4935,1.1292,-.5971;2.9219,-1.6146,1.2778;3.2817,.0798,1.6858;1.5877,-.4328,1.4696;3.1663,1.77,-.0069;2.677,1.3394,-1.6621;1.4483,1.4313,-.3621; chk=71_a_TMA_2.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 14 1 1 14 11 1 1 12 1 1 1 12 1 1 1 1 12 14 1 1 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 2 3 1 1 0 1 1 1 0 1 1 1 1 0 2 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "71_a_TMA_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 717 A 638 A 638 935 717 47 46 735.8362305110 31 31 31 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 -0.0233043009 0.000000 1.381731 0.000000 2.254985 1.399879 0.000000 1.382866 2.220760 2.224825 0.000000 2.123939 3.145801 3.117317 1.013609 0.000000 2.204209 1.087537 2.217667 3.273901 4.172703 0.000000 2.268081 2.261960 1.393654 1.385970 2.043029 3.311378 0.000000 3.619698 3.654936 2.553810 2.465026 2.661576 4.671646 1.417671 0.000000 4.511901 4.220090 2.893523 3.529831 3.833027 5.109624 2.251898 1.202751 0.000000 4.079236 4.467856 3.582340 2.731833 2.495376 5.539430 2.245895 1.207484 2.131302 0.000000 1.486354 2.621072 3.722065 2.498206 2.809899 3.025239 3.675246 4.936664 5.921052 5.172241 0.000000 2.152238 3.332249 4.297669 2.841749 2.798642 3.790040 4.065084 5.188101 6.222915 5.269371 1.103822 0.000000 2.153478 3.329786 4.315379 2.828058 3.044380 3.767985 4.101412 5.259596 6.306640 5.348811 1.102543 1.778845 0.000000 2.128877 2.788332 4.108818 3.397496 3.838464 2.774214 4.392157 5.743696 6.623879 6.118352 1.097338 1.778075 1.781520 0.000000 3.712476 2.620712 1.483056 3.640824 4.468474 3.011307 2.505866 3.089473 2.808302 4.284666 5.150600 5.732393 5.750124 5.407916 0.000000 4.303817 3.328403 2.151351 4.084259 4.748763 3.756636 2.850434 3.095780 2.576566 4.270359 5.738249 6.150234 6.427451 6.045361 1.103631 0.000000 4.078195 2.770522 2.124461 4.340194 5.236478 2.739165 3.404930 4.160178 3.898185 5.341726 5.390867 6.044734 6.041978 5.426833 1.097794 1.784350 0.000000 4.308652 3.345142 2.149541 4.037133 4.851084 3.785055 2.826444 3.090704 2.611953 4.255970 5.758296 6.414713 6.192731 6.087451 1.103308 1.771024 1.786011 0.000000 2.702883 2.851370 3.184912 3.019223 3.161584 3.339818 3.247805 4.162640 4.800310 4.628052 3.285106 2.996827 4.297122 3.616842 4.173820 4.104456 4.512781 5.126361 0.000000 3.790972 3.939375 4.142736 3.972476 3.929411 4.361120 4.123156 4.805491 5.354749 5.171626 4.235857 3.743957 5.235766 4.539084 4.955780 4.673663 5.295049 5.926307 1.113647 0.000000 4.512015 4.657972 4.436236 4.250146 4.040151 5.268197 4.128085 4.372043 4.795040 4.612489 5.182308 4.693156 6.068988 5.680854 5.068060 4.547011 5.617822 5.917743 2.142572 1.443425 0.000000 4.403436 4.262904 4.507766 4.776207 4.884850 4.444456 4.780739 5.512275 5.896605 6.031887 4.856674 4.467367 5.922480 4.940630 5.089779 4.745781 5.233072 6.138820 1.786176 1.100982 2.095275 0.000000 4.133938 4.556172 4.958033 4.379889 4.168610 4.951708 4.819641 5.526932 6.212991 5.715471 4.204456 3.469741 5.154720 4.499181 5.921837 5.720700 6.251093 6.870117 1.792826 1.101470 2.095235 1.777317 0.000000 4.462947 4.948749 4.669001 3.861131 3.339156 5.758842 3.934517 3.947533 4.591684 3.813190 5.053440 4.476747 5.746244 5.782977 5.503471 5.092109 6.236678 6.182418 2.749895 2.396230 1.440738 3.347841 2.634479 0.000000 4.788891 4.572841 3.993155 4.438471 4.450096 5.162593 3.855534 3.903963 3.973040 4.407688 5.782326 5.538446 6.662802 6.245043 4.220862 3.474372 4.797774 5.024349 2.741232 2.398919 1.444233 2.641836 3.351489 2.397127 0.000000 4.769237 5.462282 5.414021 4.290737 3.629933 6.227195 4.668580 4.807157 5.574303 4.531085 5.039303 4.262418 5.685014 5.762980 6.393741 6.072168 7.072833 7.098868 3.096320 2.642445 2.094976 3.629641 2.398971 1.101322 3.350721 0.000000 5.376551 5.799143 5.310915 4.597663 4.032903 6.649805 4.475252 4.136930 4.619200 3.866386 6.058375 5.512594 6.685826 6.831187 5.971696 5.426583 6.787502 6.543329 3.763778 3.350649 2.095530 4.175712 3.631142 1.100519 2.633334 1.779538 0.000000 3.650243 4.234615 3.901741 2.847763 2.287504 5.160127 2.977933 3.016830 3.841870 2.833677 4.361061 3.934237 4.949178 5.201327 4.871722 4.623562 5.683700 5.451744 2.625826 2.739619 2.138884 3.759246 3.072207 1.114995 2.744412 1.792569 1.782961 0.000000 5.661422 5.494599 4.744725 5.106496 5.004533 6.151544 4.424404 4.117011 4.028660 4.473393 6.686320 6.409915 7.497301 7.233071 4.834037 3.967641 5.510753 5.482799 3.761377 3.350649 2.095855 3.629765 4.175736 2.640005 1.100748 3.628440 2.394897 3.086185 0.000000 5.277093 4.842497 4.358495 5.161386 5.305774 5.221009 4.541944 4.738880 4.669556 5.385324 6.242922 6.044238 7.206616 6.533743 4.364634 3.558348 4.716057 5.261404 3.068593 2.635206 2.095188 2.396833 3.628334 3.348476 1.100897 4.174767 3.627773 3.759608 1.778902 0.000000 4.082902 3.752206 2.975746 3.655480 3.832863 4.426526 2.863256 2.948754 2.987938 3.649697 5.265062 5.211646 6.082173 5.764076 3.182321 2.498120 3.873100 3.943310 2.623241 2.747769 2.140434 3.091358 3.763728 2.738140 1.113053 3.760043 3.062959 2.617142 1.786747 1.791123 0.000000 C8H19BN3(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 0 148.9167 AuxInfo=1/0/N:11,15,2,1,3,8,4,7;20,24,25,21/E:;(1,2,3)/CRV:3.3,4.3,5.3;/rA:31nC3C3C3NHHNBHHCHHHCHHHHCNHHCCHHHHHH/rB:s1;s2;s1;s4;s2;s3s4;s7;s8;s8;s1;s11;s11;s11;s3;s15;s15;s15;;s19;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:1.6462,1.2118,-.0342;1.852,.2382,-.9928;1.4943,-1,-.4464;1.2352,.5628,1.1157;.6114,.9677,1.8045;2.2336,.4014,-1.998;1.0592,-.788,.8605;.5252,-1.6925,1.8126;.4105,-2.8479,1.4986;.2039,-1.2437,2.8865;1.8171,2.688,-.0616;.8675,3.2098,.1493;2.5538,3.0273,.6852;2.1622,3.0086,-1.0527;1.519,-2.3609,-1.0353;.5102,-2.8066,-1.0757;1.9185,-2.3189,-2.0569;2.1465,-3.0482,-.4426;-.8802,1.054,-.9818;-1.9775,1.1493,-1.1459;-2.7562,.2635,-.3137;-2.173,.9401,-2.209;-2.2619,2.1961,-.9546;-2.6258,.572,1.0875;-2.494,-1.1282,-.5971;-2.9212,1.6158,1.2778;-3.2817,-.0784,1.6858;-1.5875,.4335,1.4696;-3.1671,-1.7687,-.0069;-2.6775,-1.3383,-1.6621;-1.4489,-1.4307,-.3621; 0.9876825 0.6607293 0.5373389 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= 714 714 714 714 714 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -505.115036609016 -505.242868675352 -0.127832066336 -505.375854322320 -0.132985646968 -505.376104499944 -0.000250177624 -505.376167233999 -0.000062734055 -505.376176023632 -0.000008789633 -505.376176649978 -0.000000626346 -505.376176788787 -0.000000138809 -505.376176822574 -0.000000033788 -505.376176832996 -0.000000010422 -505.376176835990 -0.000000002994 -505.376176837122 -0.000000001132 -505.376176837555 -0.000000000433 -505.376176837642 -0.000000000087 -505.376176837678 -0.000000000035 -505.376176838 15 0.7777 5.023995075276e+02 -2.643803177420e+03 9.002145668450e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144684192 LenY= 3144169386 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. 0.7777 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 C C C N H H N B H H C H H H C H H H H C N H H C C H H H H H H 13 13 13 14 1 1 14 11 1 1 13 1 1 1 13 1 1 1 1 13 14 1 1 13 13 1 1 1 1 1 1 0.02092 -0.02773 0.03181 0.03066 0.00180 0.00168 -0.03979 0.01513 -0.00564 -0.00543 -0.01267 0.00785 0.00827 0.00024 -0.01530 0.00912 0.00033 0.00864 -0.00008 0.00029 0.00022 0.00001 -0.00003 0.00018 0.00125 0.00024 -0.00000 0.00020 -0.00002 0.00024 0.00017 23.52213 -31.16952 35.76290 9.90565 8.04675 7.51109 -12.85774 21.70379 -25.19885 -24.27212 -14.24570 35.09397 36.96182 1.08692 -17.19629 40.76010 1.46180 38.61137 -0.36773 0.32082 0.07186 0.04434 -0.11610 0.20328 1.40822 1.09142 -0.00602 0.88625 -0.07731 1.05284 0.77402 8.39328 -11.12206 12.76109 3.53458 2.87128 2.68014 -4.58796 7.74445 -8.99158 -8.66090 -5.08322 12.52240 13.18890 0.38784 -6.13606 14.54422 0.52161 13.77750 -0.13121 0.11448 0.02564 0.01582 -0.04143 0.07253 0.50249 0.38944 -0.00215 0.31624 -0.02758 0.37568 0.27619 7.84614 -10.39703 11.92922 3.30417 2.68411 2.50543 -4.28888 7.23960 -8.40543 -8.09631 -4.75185 11.70609 12.32914 0.36256 -5.73606 13.59610 0.48760 12.87937 -0.12266 0.10701 0.02397 0.01479 -0.03873 0.06781 0.46973 0.36406 -0.00201 0.29562 -0.02579 0.35119 0.25819 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 0.352673 -0.119985 0.429102 0.169989 -0.001337 -0.005539 -0.100796 0.152659 -0.001080 0.000567 -0.003501 -0.003524 -0.002705 -0.002676 -0.004134 -0.003967 -0.003174 -0.003867 0.004599 0.003117 0.007168 0.000814 0.001270 0.002912 0.004890 0.001280 0.002241 0.003229 0.002537 0.001374 0.005033 -0.205408 0.074865 -0.254227 -0.139363 -0.006198 0.006961 0.057493 -0.091136 0.014491 -0.013713 0.006700 0.006932 0.005767 0.005094 0.004300 0.004184 0.000148 0.006157 -0.001699 -0.001379 -0.003264 -0.000776 -0.000206 -0.001133 -0.002701 -0.000146 -0.000980 0.000263 -0.001380 -0.001293 -0.004494 -0.147264 0.045120 -0.174874 -0.030626 0.007535 -0.001422 0.043303 -0.061523 -0.013410 0.013146 -0.003198 -0.003408 -0.003063 -0.002417 -0.000166 -0.000217 0.003026 -0.002290 -0.002900 -0.001738 -0.003904 -0.000038 -0.001064 -0.001779 -0.002188 -0.001134 -0.001261 -0.003492 -0.001157 -0.000082 -0.000539 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 -0.069930 0.023414 -0.095065 -0.017426 -0.005211 0.000878 0.046521 -0.051286 0.001264 -0.005830 0.000932 -0.002447 0.003623 0.002454 0.000157 0.003087 -0.001902 -0.003113 -0.000868 -0.001229 -0.002386 -0.000616 -0.001264 -0.002086 -0.001895 -0.001190 -0.000742 -0.003129 0.000794 0.000284 0.000715 0.209352 -0.068021 0.263190 0.193084 -0.009161 -0.001458 -0.056933 0.096927 0.006497 -0.003329 -0.000171 -0.000205 0.000527 -0.000672 -0.000913 0.000817 -0.001573 -0.002093 0.003843 0.001907 0.001346 0.001558 0.000859 0.000661 0.003265 -0.000433 -0.000686 -0.001247 0.000721 0.001564 0.003707 -0.027532 0.009706 -0.032856 -0.010887 0.009000 0.002452 0.013839 -0.020663 0.003820 0.007594 0.000243 0.000285 0.001896 -0.004773 0.003772 0.004608 0.006442 0.002630 -0.001121 -0.000719 -0.000544 -0.000557 -0.000539 -0.000732 -0.001198 0.000197 -0.000029 -0.000158 -0.000052 0.000282 -0.000543 -0.3128 0.2008 0.9284 0.1759 0.9727 -0.1511 0.9334 -0.1161 0.3396 -0.2238 -0.2138 0.4375 -30.026 -28.687 58.714 -10.714 -10.236 20.95 -10.016 -9.569 19.585 1 C 13 0.9349 -0.1132 0.3362 -0.3502 -0.1427 0.9257 0.0569 0.9833 0.173 -0.1473 0.0694 0.0779 -19.764 9.307 10.457 -7.052 3.321 3.731 -6.593 3.104 3.488 2 C 13 -0.3696 -0.3243 0.8707 -0.0034 0.9376 0.3478 0.9292 -0.1255 0.3477 -0.2744 -0.2661 0.5404 -36.816 -35.703 72.519 -13.137 -12.74 25.877 -12.28 -11.909 24.19 3 C 13 -0.5174 0.0342 0.855 0.0588 0.9983 -0.0043 0.8537 -0.048 0.5186 -0.1479 -0.1403 0.2883 -5.705 -5.413 11.117 -2.036 -1.931 3.967 -1.903 -1.805 3.708 4 N 14 0.1327 0.9139 -0.3837 0.8659 0.0815 0.4936 -0.4823 0.3977 0.7805 -0.0107 -0.007 0.0178 -5.727 -3.761 9.488 -2.043 -1.342 3.386 -1.91 -1.255 3.165 5 H 1 0.9289 -0.1268 0.3481 -0.3687 -0.2248 0.902 0.0361 0.9661 0.2556 -0.0062 -0.0014 0.0076 -3.311 -0.767 4.078 -1.181 -0.274 1.455 -1.104 -0.256 1.36 6 H 1 0.9163 -0.2468 0.3154 -0.2482 0.268 0.9309 0.3143 0.9313 -0.1843 -0.1329 0.0625 0.0705 -5.127 2.409 2.717 -1.829 0.86 0.97 -1.71 0.804 0.906 7 N 14 0.0711 0.9467 0.3142 -0.3934 -0.2629 0.881 0.9166 -0.1863 0.3538 -0.1018 -0.0986 0.2005 -17.438 -16.889 34.327 -6.222 -6.027 12.249 -5.817 -5.634 11.45 8 B 11 -0.3796 -0.0979 0.9199 0.9146 -0.1896 0.3572 0.1394 0.977 0.1615 -0.0165 0.0012 0.0153 -8.803 0.638 8.165 -3.141 0.228 2.913 -2.936 0.213 2.723 9 H 1 0.2718 0.94 -0.2063 0.9165 -0.1875 0.3532 -0.2933 0.2851 0.9125 -0.0171 5.0E-4 0.0166 -9.106 0.255 8.851 -3.249 0.091 3.158 -3.037 0.085 2.952 10 H 1 0.9189 -0.0916 0.3838 -0.3842 0.0136 0.9232 0.0898 0.9957 0.0227 -0.0037 -0.0031 0.0068 -0.492 -0.419 0.911 -0.176 -0.15 0.325 -0.164 -0.14 0.304 11 C 13 0.9578 0.2074 0.1991 -0.1881 -0.0717 0.9795 -0.2174 0.9756 0.0296 -0.0041 -0.0034 0.0075 -2.185 -1.809 3.994 -0.78 -0.645 1.425 -0.729 -0.603 1.332 12 H 1 0.897 -0.375 0.2339 -0.2846 -0.0852 0.9549 0.3381 0.9231 0.1831 -0.0041 -0.0034 0.0075 -2.178 -1.808 3.986 -0.777 -0.645 1.422 -0.726 -0.603 1.33 13 H 1 -0.2679 0.4693 0.8414 0.936 -0.0804 0.3428 0.2285 0.8794 -0.4177 -0.0049 -0.0031 0.008 -2.596 -1.672 4.268 -0.926 -0.596 1.523 -0.866 -0.558 1.424 14 H 1 0.928 -0.1608 0.3361 -0.3714 -0.4719 0.7996 -0.0301 0.8669 0.4976 -0.0045 -0.002 0.0065 -0.603 -0.264 0.867 -0.215 -0.094 0.309 -0.201 -0.088 0.289 15 C 13 0.884 -0.406 0.2318 -0.3946 -0.382 0.8357 0.2507 0.8302 0.4978 -0.0052 -0.0027 0.0079 -2.759 -1.446 4.204 -0.984 -0.516 1.5 -0.92 -0.482 1.402 16 H 1 0.3048 0.7765 -0.5515 0.9312 -0.1213 0.3438 -0.2 0.6184 0.76 -0.0052 -0.0035 0.0087 -2.761 -1.871 4.632 -0.985 -0.668 1.653 -0.921 -0.624 1.545 17 H 1 0.8726 0.1272 0.4717 -0.3926 -0.3921 0.8319 -0.2907 0.9111 0.2922 -0.0055 -0.0025 0.008 -2.909 -1.356 4.265 -1.038 -0.484 1.522 -0.97 -0.452 1.423 18 H 1 -0.3524 0.2371 0.9053 0.2302 0.9596 -0.1617 0.9071 -0.1514 0.3927 -0.0047 -0.0017 0.0064 -2.502 -0.917 3.419 -0.893 -0.327 1.22 -0.835 -0.306 1.14 19 H 1 -0.2394 0.3261 0.9145 0.3317 0.9127 -0.2386 0.9125 -0.2462 0.3267 -0.0025 -0.0016 0.0041 -0.335 -0.22 0.554 -0.119 -0.078 0.198 -0.112 -0.073 0.185 20 C 13 0.0028 0.5014 0.8652 0.2455 0.8384 -0.4867 0.9694 -0.2138 0.1208 -0.0042 -0.0036 0.0079 -0.163 -0.141 0.303 -0.058 -0.05 0.108 -0.054 -0.047 0.101 21 N 14 -0.5326 0.2578 0.8061 0.3658 0.929 -0.0554 0.7632 -0.2654 0.5892 -0.0012 -0.001 0.0022 -0.664 -0.526 1.19 -0.237 -0.188 0.425 -0.222 -0.175 0.397 22 H 1 -0.2064 0.2169 0.9541 0.5204 0.8501 -0.0807 0.8286 -0.4799 0.2883 -0.0014 -9.0E-4 0.0023 -0.732 -0.496 1.228 -0.261 -0.177 0.438 -0.244 -0.165 0.41 23 H 1 0.2038 0.7255 0.6573 -0.3724 -0.5635 0.7374 0.9054 -0.3951 0.1554 -0.0024 -0.0016 0.0039 -0.32 -0.208 0.528 -0.114 -0.074 0.188 -0.107 -0.07 0.176 24 C 13 -0.1716 0.5834 0.7938 0.3936 0.7793 -0.4877 0.9031 -0.2288 0.3633 -0.0038 -0.0029 0.0067 -0.507 -0.39 0.897 -0.181 -0.139 0.32 -0.169 -0.13 0.299 25 C 13 0.1801 0.0194 0.9834 0.4747 0.874 -0.1042 0.8615 -0.4856 -0.1482 -0.0012 -8.0E-4 0.002 -0.645 -0.435 1.081 -0.23 -0.155 0.386 -0.215 -0.145 0.36 26 H 1 0.2462 0.4259 0.8706 0.103 0.8817 -0.4604 0.9637 -0.203 -0.1732 -0.0015 -0.0011 0.0025 -0.784 -0.561 1.345 -0.28 -0.2 0.48 -0.261 -0.187 0.449 27 H 1 0.2678 0.2373 0.9338 0.46 0.8201 -0.3403 0.8466 -0.5207 -0.1105 -0.0039 -0.0014 0.0053 -2.076 -0.761 2.837 -0.741 -0.272 1.012 -0.692 -0.254 0.946 28 H 1 -0.2421 0.8542 0.4602 -0.0647 -0.4874 0.8708 0.9681 0.1811 0.1732 -0.0016 -0.0012 0.0028 -0.871 -0.631 1.502 -0.311 -0.225 0.536 -0.291 -0.21 0.501 29 H 1 0.0706 0.9525 -0.2964 -0.5424 0.286 0.79 0.8372 0.105 0.5368 -0.0014 -0.0011 0.0024 -0.725 -0.562 1.287 -0.259 -0.2 0.459 -0.242 -0.187 0.429 30 H 1 PT4828.600S Mon Jul 1 09:33:59 2024 -14.50286 -14.49581 -14.42149 -10.32934 -10.32044 -10.30118 -10.29878 -10.29539 -10.29344 -10.28754 -10.28560 -6.82327 -1.15089 -1.02159 -0.95114 -0.90937 -0.82590 -0.81619 -0.79899 -0.79668 -0.70179 -0.68266 -0.67896 -0.65786 -0.57691 -0.56295 -0.55161 -0.55156 -0.54471 -0.53038 -0.52148 -0.51610 -0.50007 -0.48527 -0.48209 -0.47483 -0.47142 -0.46838 -0.44846 -0.44493 -0.44125 -0.44026 -0.40482 -0.36991 -0.35339 -0.28962 -0.19022 0.06197 0.09602 0.11630 0.11952 0.12809 0.13246 0.14682 0.15409 0.16143 0.16669 0.16705 0.17548 0.18161 0.18291 0.18622 0.19562 0.19983 0.20507 0.21301 0.21587 0.21905 0.22246 0.23310 0.23884 0.24855 0.25138 0.25383 0.25722 0.26019 0.27561 0.28344 0.28741 0.29857 0.29998 0.30698 0.31669 0.33029 0.33397 0.34602 0.36631 0.37327 0.37869 0.38747 0.39202 0.40124 0.40511 0.41039 0.41804 0.42221 0.43137 0.43891 0.44732 0.45267 0.45738 0.46410 0.46933 0.47960 0.48340 0.49252 0.50029 0.50945 0.51296 0.51728 0.52246 0.52943 0.53475 0.53688 0.54037 0.54574 0.55049 0.55270 0.55920 0.56153 0.56707 0.57234 0.57543 0.58632 0.60207 0.60499 0.61067 0.62005 0.62347 0.63098 0.63569 0.63631 0.64092 0.64546 0.66327 0.68542 0.68965 0.69792 0.70829 0.71837 0.72795 0.73381 0.74070 0.74869 0.76774 0.77453 0.79131 0.79585 0.80147 0.81262 0.81888 0.83176 0.84568 0.85009 0.85895 0.87107 0.87963 0.90547 0.91192 0.91519 0.92482 0.93666 0.94433 0.95578 0.96126 0.98783 0.99515 1.00713 1.01098 1.01435 1.02097 1.02494 1.03222 1.03880 1.04539 1.05453 1.06168 1.06544 1.06804 1.08027 1.08432 1.09415 1.10012 1.10822 1.11096 1.11760 1.12385 1.13696 1.14027 1.14898 1.15807 1.16260 1.17973 1.18867 1.20441 1.21672 1.22924 1.23919 1.24161 1.25395 1.25880 1.27644 1.27848 1.28366 1.28998 1.29853 1.30422 1.31535 1.31674 1.33046 1.33544 1.34269 1.35138 1.35986 1.36910 1.37628 1.38081 1.39161 1.39385 1.39609 1.40938 1.43753 1.45112 1.45940 1.47009 1.47366 1.48255 1.49087 1.49455 1.50189 1.50899 1.51631 1.52307 1.53154 1.53560 1.54037 1.54919 1.55578 1.55954 1.56331 1.57645 1.58160 1.59776 1.60296 1.61178 1.61261 1.62068 1.63889 1.66067 1.66219 1.68712 1.70312 1.70615 1.71421 1.71613 1.72352 1.75503 1.76049 1.77523 1.77896 1.80150 1.81668 1.82492 1.83836 1.84622 1.87041 1.88283 1.90245 1.91403 1.92484 1.93653 1.95274 1.96158 1.96964 2.00345 2.01570 2.04136 2.06162 2.08397 2.10343 2.11979 2.13047 2.13633 2.14737 2.15876 2.16418 2.18093 2.20048 2.23312 2.24095 2.24821 2.25589 2.27785 2.28228 2.28504 2.31464 2.32299 2.33660 2.34869 2.39795 2.40403 2.41688 2.42289 2.43460 2.48431 2.49436 2.50452 2.52680 2.53893 2.56485 2.58256 2.60243 2.61134 2.61588 2.62683 2.64557 2.66064 2.68630 2.70330 2.71459 2.72001 2.72576 2.74057 2.74820 2.76266 2.76477 2.76940 2.77155 2.77873 2.79454 2.80334 2.84042 2.86155 2.86191 2.87566 2.88740 2.89483 2.90270 2.90454 2.92322 2.92496 2.93335 2.94882 2.95682 2.96579 2.96746 2.97476 2.98788 2.99419 3.00714 3.01194 3.02174 3.02457 3.04667 3.05250 3.05870 3.06511 3.08213 3.09073 3.09963 3.10467 3.10958 3.12016 3.12888 3.13640 3.14303 3.14781 3.15125 3.17603 3.17843 3.18722 3.19137 3.20238 3.21940 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-NODO02 CECILIA 2024-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-505.3761768 S2=0.777674 S2-1=0. 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