Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 49 50 298 (5D, 7F) def2SVP 108 108 C1[X(C9H26BN2)] C1[X(C9H26BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 146.9207 0 2 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,27,31,26/E:(1,2,3)(4,5,6);(2,3)/CRV:7.4,8.4;1.3/rA:38nB4HHN4CHHCHHCHHHCHHHCHHCHHHNCHHHCHHHC3HHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s1;/rC:-1.1669,-2.2555,-.5372;-1.7313,-2.9372,.307;-1.5578,-2.4228,-1.6842;-1.4026,-.6698,-.1566;-2.8914,-.5233,-.0468;-3.3156,-1.1764,-.821;-3.1766,-.9691,.9153;-.6832,-.4418,1.1347;.3939,-.3505,.8851;-.7912,-1.3719,1.7068;-3.4768,.8755,-.1961;-4.5681,.8041,-.0685;-3.0994,1.5887,.5513;-3.2956,1.2871,-1.1978;-1.1251,.7356,2.006;-1.0324,1.7091,1.5115;-2.1523,.6293,2.3813;-.4648,.7584,2.8853;-.8461,.1103,-1.2946;.0047,-.4313,-1.5922;-1.5741,.0038,-2.1088;-.4815,1.542,-1.1006;.304,1.6545,-.3816;-.102,1.9265,-2.0571;-1.3346,2.1751,-.8054;3.1681,.1515,.1024;3.1104,.3422,-1.3295;3.3151,1.3943,-1.5627;3.8671,-.2787,-1.8354;2.1336,.0832,-1.7535;3.1677,-1.2229,.543;3.9869,-1.7621,.044;3.3413,-1.2719,1.6308;2.204,-1.7464,.3161;2.6259,1.094,.9026;2.7051,.9173,1.9812;2.6994,2.1178,.5294;.0137,-2.5371,-.5966; /usr/local/CompChem/Gaussian/g16/g16 Output=90_p_TMA.log chk=90_p_TMA.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 32 33 34 35 36 37 38 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 20 22 22 22 26 26 26 27 27 27 31 31 31 35 35 2 3 4 38 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 30 23 24 25 27 31 35 28 29 30 32 33 34 36 37 1.2231 1.2232 1.6477 1.2151 1.5 1.4956 1.4877 1.0981 1.098 1.5237 1.1094 1.0973 1.53 1.101 1.0999 1.0981 1.0958 1.0988 1.0998 1.0515 1.0974 1.4901 2.1961 1.0709 1.0985 1.1026 1.4456 1.4433 1.3501 1.0969 1.1018 1.096 1.1003 1.1026 1.12 1.0959 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 19 23 23 24 27 27 31 26 26 26 28 28 29 20 26 26 26 32 32 33 26 26 36 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 20 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 30 31 31 31 31 31 31 35 35 35 3 4 38 4 38 38 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 30 23 24 25 24 25 25 31 35 35 28 29 30 29 30 30 27 32 33 34 33 34 34 36 37 37 115.0518 108.1139 110.6656 107.6097 103.4743 111.9183 104.647 106.1026 105.9247 113.5372 112.0871 113.6157 105.8885 106.3971 117.6336 106.0175 109.1795 111.0202 106.5754 105.8839 118.0423 106.4153 110.1915 109.0807 108.0588 113.3873 111.7219 107.6617 107.067 108.6744 113.7163 112.9593 107.3309 108.6133 106.949 106.8713 104.427 105.5755 119.7182 106.0708 109.4939 110.6168 133.1956 111.5782 107.9067 113.4044 107.1259 109.1178 107.4265 115.3398 118.6158 118.9322 109.2521 110.6747 112.8033 108.3457 108.1034 107.5309 153.001 109.1478 110.0857 112.5511 107.9615 108.6513 108.3281 116.2191 115.1446 118.8576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 2 3 3 3 38 38 38 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 21 22 4 4 4 20 20 20 21 21 21 19 31 31 31 35 35 35 27 27 27 35 35 35 27 27 31 31 26 28 29 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 19 19 19 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 30 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 30 30 30 5 8 19 5 8 19 5 8 19 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 30 30 30 23 24 25 23 24 25 23 24 25 27 28 29 30 28 29 30 32 33 34 32 33 34 36 37 36 37 20 20 20 -54.5972 65.7384 -173.1995 70.2402 -169.4242 -48.3621 -176.7291 -56.3935 64.6687 -36.377 76.131 -158.6923 -151.6248 -39.1168 86.0599 77.9602 -169.5317 -44.355 78.0451 -34.9873 -157.4436 -167.5727 79.3948 -43.0614 -37.9247 -150.9571 86.5866 -36.8622 74.7575 -159.7914 -150.4131 -38.7934 86.6577 79.2122 -169.1681 -43.717 -178.8415 -59.5869 63.63 60.5427 179.7973 -56.9858 -55.9854 63.2693 -173.5139 -60.1195 64.2634 -178.1956 62.5831 -173.034 -55.4931 179.0587 -56.5584 60.9825 -121.7054 127.0324 7.6458 63.0101 -179.5656 -60.6971 -57.4135 60.0108 178.8793 -173.9604 -56.5361 62.3324 68.7527 -168.8752 -49.6569 70.8675 40.8848 160.1031 -79.3725 54.5542 172.8839 -66.1596 -155.3053 -36.9757 83.9808 -179.0991 -33.4634 31.7371 177.3728 11.3763 -109.5379 133.6836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 310 A 298 A 482 310 804.1591552782 38 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 36 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00156 0.00283 0.00357 0.00461 0.00559 0.00613 0.00707 0.00800 0.01197 0.01371 0.01467 0.01600 0.02183 0.03255 0.03516 0.03663 0.03723 0.04087 0.04265 0.04635 0.04775 0.04933 0.05105 0.05204 0.05511 0.05598 0.05802 0.05858 0.05999 0.06049 0.06194 0.06263 0.06387 0.06984 0.07286 0.07655 0.07785 0.09195 0.09240 0.09447 0.11324 0.11676 0.12829 0.13103 0.13329 0.14589 0.15503 0.15630 0.15875 0.15899 0.15984 0.15991 0.16002 0.16004 0.16007 0.16013 0.16051 0.16078 0.16115 0.16171 0.16271 0.16450 0.16693 0.17645 0.18438 0.20344 0.22515 0.22766 0.23024 0.23099 0.24225 0.25304 0.26923 0.29559 0.30136 0.30331 0.31326 0.32219 0.32910 0.33279 0.33392 0.33478 0.33563 0.33628 0.33646 0.33706 0.33810 0.33837 0.33872 0.33907 0.33918 0.33970 0.34059 0.34095 0.34132 0.34217 0.34536 0.34620 0.35366 0.35650 0.37357 0.37694 0.38615 0.39412 0.43415 0.49114 0.54202 -3.77839583e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.31729 2.31797 3.14053 2.31887 2.82451 2.82743 2.82507 2.07610 2.07649 2.87746 2.07635 2.07578 2.87540 2.07863 2.07307 2.07717 2.07314 2.07791 2.07840 2.07677 2.07696 2.87613 4.39524 2.07979 2.07970 2.07364 2.72278 2.73033 2.60807 2.07751 2.07998 2.09460 2.08009 2.07723 2.09288 2.06594 2.06629 1.97093 1.85162 1.96417 1.85013 1.96331 1.85183 1.83585 1.84192 1.83827 1.97917 1.97712 1.97401 1.84033 1.85130 2.07433 1.85071 1.90027 1.93294 1.85656 1.83997 2.07541 1.86513 1.91191 1.90366 1.88153 1.98605 1.95474 1.87693 1.86656 1.89274 1.98220 1.96168 1.87642 1.89761 1.87066 1.86965 1.83574 1.85272 2.07398 1.84991 1.89666 1.94029 2.24094 1.94465 1.87972 1.98718 1.86923 1.90315 1.87481 2.01758 2.06944 2.07328 1.91933 1.92209 1.96378 1.88872 1.88632 1.88156 2.49592 1.91851 1.91542 1.96597 1.88644 1.88752 1.88800 2.02751 2.02878 2.05792 -0.90376 1.19356 -2.99702 1.19585 -2.99001 -0.89742 -2.99642 -0.89909 1.19350 -0.64018 1.31811 -2.77598 -2.64422 -0.68593 1.50316 1.35847 -2.96643 -0.77733 1.34864 -0.62791 -2.76865 -2.93413 1.37251 -0.76823 -0.65208 -2.62864 1.51381 -0.64584 1.31020 -2.77285 -2.64304 -0.68700 1.51313 1.35708 -2.97007 -0.76994 -3.11686 -1.03681 1.11764 1.06073 3.14077 -0.98797 -0.96764 1.11241 -3.01633 -1.04615 1.11737 -3.11259 1.09245 -3.02721 -0.97399 3.12827 -0.99139 1.06183 -2.27785 2.04731 -0.03947 1.11353 -3.12453 -1.04770 -0.98260 1.06252 3.13935 -3.01203 -0.96691 1.10992 1.62153 -2.98323 -0.90333 1.19624 0.67608 2.75597 -1.42763 0.90709 2.97957 -1.19904 -2.75342 -0.68093 1.42364 -3.11528 -0.57663 0.56065 3.09930 -0.00429 -2.12689 2.11850 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00008 -0.00004 0.00002 -0.00004 -0.00005 -0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00041 -0.00002 -0.00003 -0.00002 0.00001 0.00008 -0.00001 -0.00002 -0.00007 -0.00005 -0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00007 0.00000 -0.00015 -0.00016 -0.00018 -0.00015 -0.00017 -0.00018 -0.00015 -0.00017 -0.00019 -0.00001 0.00005 0.00002 -0.00002 0.00003 0.00001 -0.00007 -0.00002 -0.00004 0.00006 0.00006 0.00003 0.00009 0.00009 0.00006 0.00012 0.00012 0.00009 -0.00002 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00026 -0.00025 -0.00025 -0.00022 -0.00021 -0.00021 -0.00026 -0.00025 -0.00025 0.00061 0.00059 0.00060 -0.00012 -0.00002 -0.00000 -0.00014 -0.00004 -0.00003 -0.00013 -0.00003 -0.00002 0.00008 -0.00007 -0.00007 -0.00009 0.00011 0.00011 0.00009 0.00060 0.00058 0.00053 0.00041 0.00039 0.00034 0.00014 -0.00012 0.00034 0.00008 -0.00050 -0.00053 -0.00049 2.31727 2.31798 3.14046 2.31889 2.82456 2.82745 2.82507 2.07609 2.07649 2.87745 2.07636 2.07578 2.87538 2.07863 2.07307 2.07716 2.07314 2.07791 2.07840 2.07683 2.07696 2.87614 4.39504 2.07980 2.07968 2.07365 2.72276 2.73037 2.60811 2.07751 2.07999 2.09462 2.08009 2.07723 2.09286 2.06595 2.06630 1.97095 1.85165 1.96416 1.85014 1.96325 1.85185 1.83583 1.84193 1.83830 1.97916 1.97707 1.97405 1.84032 1.85129 2.07434 1.85070 1.90030 1.93293 1.85658 1.83994 2.07544 1.86509 1.91190 1.90367 1.88152 1.98604 1.95477 1.87693 1.86656 1.89275 1.98221 1.96171 1.87640 1.89759 1.87066 1.86964 1.83576 1.85273 2.07395 1.84990 1.89668 1.94027 2.24055 1.94463 1.87975 1.98712 1.86931 1.90312 1.87483 2.01754 2.06940 2.07328 1.91935 1.92210 1.96380 1.88870 1.88631 1.88153 2.49634 1.91849 1.91539 1.96594 1.88645 1.88760 1.88799 2.02748 2.02871 2.05787 -0.90380 1.19351 -2.99701 1.19585 -2.99002 -0.89736 -2.99647 -0.89916 1.19351 -0.64033 1.31794 -2.77617 -2.64437 -0.68610 1.50298 1.35832 -2.96659 -0.77752 1.34864 -0.62786 -2.76862 -2.93415 1.37254 -0.76822 -0.65215 -2.62865 1.51377 -0.64578 1.31026 -2.77282 -2.64295 -0.68691 1.51319 1.35719 -2.96995 -0.76985 -3.11687 -1.03685 1.11762 1.06069 3.14072 -0.98800 -0.96767 1.11235 -3.01637 -1.04640 1.11712 -3.11284 1.09224 -3.02742 -0.97420 3.12802 -0.99164 1.06158 -2.27724 2.04790 -0.03887 1.11342 -3.12455 -1.04770 -0.98275 1.06247 3.13932 -3.01217 -0.96695 1.10990 1.62161 -2.98330 -0.90341 1.19615 0.67618 2.75608 -1.42754 0.90769 2.98016 -1.19851 -2.75301 -0.68054 1.42398 -3.11514 -0.57674 0.56098 3.09938 -0.00479 -2.12742 2.11801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001051 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.583717e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 20 22 22 22 26 26 26 27 27 27 31 31 31 35 35 2 3 4 38 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 30 23 24 25 27 31 35 28 29 30 32 33 34 36 37 1.2263 1.2266 1.6619 1.2271 1.4947 1.4962 1.495 1.0986 1.0988 1.5227 1.0988 1.0985 1.5216 1.1 1.097 1.0992 1.0971 1.0996 1.0998 1.099 1.0991 1.522 2.3259 1.1006 1.1005 1.0973 1.4408 1.4448 1.3801 1.0994 1.1007 1.1084 1.1007 1.0992 1.1075 1.0932 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 19 23 23 24 27 27 31 26 26 26 28 28 29 20 26 26 26 32 32 33 26 26 36 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 20 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 30 31 31 31 31 31 31 35 35 35 3 4 38 4 38 38 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 30 23 24 25 24 25 25 31 35 35 28 29 30 29 30 30 27 32 33 34 33 34 34 36 37 37 112.9259 106.0902 112.5387 106.0046 112.4894 106.1023 105.1863 105.5341 105.325 113.3979 113.2806 113.1026 105.4434 106.0716 118.8505 106.0378 108.8773 110.7493 106.3731 105.4226 118.9124 106.8642 109.5442 109.0714 107.804 113.7922 111.9985 107.5402 106.9461 108.4463 113.5715 112.3959 107.5111 108.7253 107.1809 107.1229 105.1801 106.1529 118.8304 105.9923 108.6705 111.1702 128.3967 111.4204 107.6998 113.857 107.0991 109.0427 107.4187 115.5988 118.5703 118.7901 109.9695 110.1275 112.5163 108.2155 108.0782 107.8056 143.0058 109.9227 109.7454 112.6415 108.0849 108.1469 108.1744 116.1675 116.2405 117.9102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 2 3 3 3 38 38 38 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 21 22 4 4 4 20 20 20 21 21 21 19 31 31 31 35 35 35 27 27 27 35 35 35 27 27 31 31 26 28 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 19 19 19 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 30 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 30 30 5 8 19 5 8 19 5 8 19 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 30 30 30 23 24 25 23 24 25 23 24 25 27 28 29 30 28 29 30 32 33 34 32 33 34 36 37 36 37 20 20 -51.7816 68.3862 -171.7168 68.517 -171.3152 -51.4181 -171.6821 -51.5142 68.3828 -36.6798 75.522 -159.0522 -151.5027 -39.301 86.1249 77.8346 -169.9637 -44.5378 77.2715 -35.9766 -158.6317 -168.1131 78.6388 -44.0163 -37.3617 -150.6098 86.7351 -37.0039 75.069 -158.8729 -151.4352 -39.3623 86.6959 77.7548 -170.1724 -44.1142 -178.5827 -59.4049 64.0359 60.7751 179.9529 -56.6063 -55.4417 63.7361 -172.8231 -59.9398 64.0208 -178.338 62.5929 -173.4466 -55.8053 179.2369 -56.8026 60.8387 -130.5109 117.3024 -2.2613 63.8007 -179.0226 -60.0286 -56.299 60.8776 179.8717 -172.5767 -55.4 63.594 92.9071 -170.9265 -51.7572 68.5398 38.7363 157.9056 -81.7974 51.9722 170.717 -68.6998 -157.7592 -39.0144 81.5687 -178.4924 -33.0382 32.1227 177.5768 -0.2458 -121.8616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0353948965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 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2.999511 4.614584 6.738542 7.809205 6.529696 6.737829 4.796594 4.738877 5.870932 4.707298 4.201184 3.518505 5.159102 4.042585 3.234733 4.219380 4.990101 0.000000 5.250981 6.292117 5.625712 4.929538 6.336737 6.758366 6.954203 4.760440 3.758616 5.436318 6.832515 7.921689 6.734424 6.599461 5.512023 5.259439 6.555872 5.650952 4.050443 3.279684 4.813856 3.807313 3.251076 3.604901 4.834504 1.440831 0.000000 6.080205 7.126731 6.435559 5.517962 6.835008 7.330317 7.494149 5.306911 4.348304 6.098204 7.110166 8.208318 6.899665 6.804912 5.803879 5.362763 6.857805 5.918425 4.523294 3.941180 5.260365 3.908719 3.295843 3.552407 4.819998 2.089629 1.099370 0.000000 5.773499 6.819118 6.053096 5.715151 7.147134 7.459725 7.763539 5.622054 4.609822 6.186735 7.742991 8.816671 7.726559 7.479298 6.499770 6.316997 7.532126 6.615259 4.845174 3.935976 5.503277 4.781318 4.316834 4.488280 5.837422 2.092589 1.100677 1.782304 0.000000 4.503689 5.632013 4.724586 4.175616 5.528596 5.854138 6.248764 4.309730 3.448512 5.048177 6.018399 7.090955 6.048630 5.703609 5.174275 4.908407 6.140749 5.522626 3.129309 2.325863 3.782560 3.055325 2.785152 2.787281 4.133739 2.127848 1.108414 1.787029 1.784993 0.000000 4.406928 5.121365 5.147729 4.554658 6.035754 6.476497 6.310304 3.993068 2.958810 4.190540 6.954008 7.960690 6.883562 7.073274 5.007727 5.248142 5.991300 4.897189 4.413435 3.596163 5.327790 4.721870 4.064243 5.037702 5.689507 1.444827 2.441809 3.373540 2.659167 2.822746 0.000000 5.036100 5.780379 5.623964 5.403753 6.889361 7.213400 7.205567 5.002509 3.997778 5.148956 7.851067 8.853794 7.856511 7.896018 6.086455 6.308376 7.056147 5.995856 5.150115 4.201998 5.953720 5.526646 4.948523 5.686008 6.552611 2.093559 2.658592 3.628104 2.399081 3.133189 1.100735 0.000000 4.807266 5.296598 5.717141 4.941057 6.356672 6.886505 6.452977 4.089684 3.123100 4.094016 7.310591 8.275053 7.147796 7.575381 4.964458 5.343829 5.913168 4.633392 5.071537 4.388950 6.048996 5.346454 4.582689 5.808375 6.211435 2.090197 3.370414 4.161582 3.626640 3.831547 1.099223 1.780761 0.000000 3.327797 4.075771 4.063993 3.664031 5.134725 5.483450 5.421480 3.313333 2.412008 3.452088 6.175004 7.141264 6.236484 6.315074 4.557511 4.894929 5.449179 4.636632 3.644941 2.808760 4.497451 4.263268 3.807544 4.668902 5.223279 2.132157 2.826111 3.835949 3.135330 2.764273 1.107504 1.788170 1.787258 0.000000 5.202647 5.925726 6.007610 4.509029 5.823944 6.570932 6.145449 3.643208 2.642391 4.268935 6.260086 7.316085 5.844989 6.364606 3.928450 3.775021 5.026352 3.691116 4.202858 3.854964 5.256390 3.719778 2.691133 4.101990 4.455010 1.380130 2.425435 2.591348 3.317669 2.922440 2.431658 3.320268 2.596811 2.928439 0.000000 5.409003 5.929988 6.369349 4.779497 6.032447 6.844058 6.160393 3.634397 2.724527 4.043550 6.552731 7.549181 6.069989 6.827688 3.792202 3.857809 4.841501 3.272859 4.798973 4.516654 5.890986 4.440171 3.404286 4.992223 5.059497 2.104930 3.399331 3.639785 4.171247 3.899495 2.646778 3.593317 2.337757 3.170753 1.093250 0.000000 5.971657 6.751449 6.684786 5.071881 6.280437 7.065155 6.686172 4.299749 3.411645 5.067536 6.470423 7.533942 5.956901 6.469836 4.310826 3.886280 5.388580 4.113449 4.561946 4.340979 5.555895 3.722111 2.668636 3.941672 4.340697 2.105896 2.645431 2.335040 3.591812 3.175592 3.405479 4.171631 3.641704 3.910138 1.093431 1.873469 0.000000 1.227092 2.040345 2.040056 2.323544 3.544889 3.614699 3.805191 2.669607 2.503970 2.571583 4.870443 5.665725 5.247372 5.101080 4.190602 4.717179 4.732815 4.650161 2.821972 2.286951 3.358008 4.083090 4.116651 4.667741 4.844779 4.063198 4.430920 5.370227 4.838430 3.835675 3.298732 3.852497 3.734789 2.196160 4.503701 4.704232 5.381156 0.000000 C9H26BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,27,31,26/E:(1,2,3)(4,5,6);(2,3)/CRV:7.4,8.4;1.3/rA:38nB4HHN4CHHCHHCHHHCHHHCHHCHHHNCHHHCHHHC3HHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s1;/rC:1.1547,2.2838,-.39;1.8142,2.8757,.4576;1.5373,2.5059,-1.5341;1.4138,.6635,-.1267;2.8996,.5056,-.0891;3.2875,1.2077,-.8399;3.2224,.8954,.8863;.7507,.3588,1.1795;-.3268,.2974,.973;.9057,1.2512,1.801;3.499,-.8705,-.3453;4.5914,-.7847,-.2494;3.1642,-1.6379,.3635;3.2938,-1.2256,-1.3651;1.1906,-.872,1.9584;1.0545,-1.8113,1.4081;2.2368,-.8059,2.2904;.5671,-.9319,2.8625;.7748,-.0322,-1.2853;-.1333,.5469,-1.5036;1.4455,.1219,-2.1423;.3945,-1.499,-1.1418;-.3772,-1.6404,-.37;-.0402,-1.827,-2.0981;1.244,-2.1584,-.9237;-3.1786,-.1037,.1344;-3.2564,-.4263,-1.2677;-3.506,-1.4894,-1.395;-4.0436,.1722,-1.7509;-2.3053,-.2299,-1.8018;-3.0594,1.3021,.4459;-3.8537,1.868,-.0645;-3.1743,1.4537,1.5285;-2.0829,1.7254,.1395;-2.6144,-1.0249,.9933;-2.5985,-.7509,2.0516;-2.7646,-2.0779,.7395;-.052,2.4618,-.2558; 1.2662566 0.4455069 0.4374620 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= 310 310 310 310 310 MxSgAt= 38 MxSgA2= 38. 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= 310 310 310 310 310 MxSgAt= 38 MxSgA2= 38. 1 0.7537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B H H N C H H C H H C H H H C H H H C H H C H H H N C H H H C H H H C H H H 11 1 1 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 0.00019 -0.00001 0.00002 0.00094 0.00133 0.00002 -0.00000 0.01277 -0.00041 -0.00006 0.00000 -0.00000 -0.00000 0.00000 0.00071 0.00008 0.00005 0.00008 0.00002 -0.00001 0.00007 0.01047 -0.00026 -0.00010 0.00002 0.09397 -0.00402 0.00176 0.00077 0.00604 -0.00623 0.00127 0.00130 0.00645 0.17983 -0.00514 -0.00488 0.00012 0.27391 -0.04206 0.10267 0.30371 1.49243 0.10266 -0.00008 14.36012 -1.85437 -0.26282 0.00241 -0.00552 -0.00336 0.01742 0.79304 0.36872 0.22558 0.36171 0.02232 -0.03447 0.33226 11.76567 -1.17387 -0.45770 0.09540 30.36153 -4.52141 7.84547 3.44476 27.01137 -7.00892 5.65802 5.79442 28.83960 202.16492 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1 1 1 6 1 1 1 0.001409761 -0.008233058 -0.007225164 -0.003495469 0.001833642 0.000291835 -0.008887732 0.002073130 -0.000133118 -0.004903086 -0.004472863 0.002892175 0.001422016 0.001904310 0.001846967 0.000957973 -0.000104990 -0.000401763 0.000019826 -0.000106067 0.000542102 0.002999328 0.004689474 0.000287401 -0.006719296 0.000964774 0.001373160 -0.000838700 -0.000679449 -0.000001829 -0.001708676 -0.000511675 0.002426022 0.000704758 -0.000079018 -0.000000184 -0.001503177 -0.001042391 -0.001928710 -0.000842190 0.000391683 -0.000115242 0.004583934 -0.003033794 -0.000040800 0.000493283 0.000498939 -0.000924690 -0.000337624 -0.001176442 -0.000619432 0.000209134 0.000044522 0.000075403 -0.028607572 0.000603827 0.001722208 0.029172001 -0.017441558 -0.011171993 -0.000134170 -0.001223256 -0.001446646 -0.013487134 0.015585283 -0.006898476 0.015383188 0.003191288 0.014491289 0.000270524 0.000677208 -0.001147690 0.004220661 -0.000878215 -0.001150633 0.009297084 -0.021633542 -0.018035998 0.007469578 0.000753725 0.003976583 0.000556394 0.001630033 -0.001206768 -0.000074502 0.000583677 0.001582035 -0.006875641 -0.002046732 -0.001804055 -0.003965642 -0.004348666 -0.000511947 -0.000868756 -0.001990260 0.000024951 -0.000553192 0.000705112 -0.002267626 0.006297452 0.002995140 0.001067299 -0.010025417 0.018558585 0.015845702 -0.000433056 0.001973719 -0.001481000 -0.000957854 0.002364084 0.002488384 0.009751989 0.006979821 0.007580248 0.029172001 0.006943927 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7538 0.7539 0.7539 0.7538 0.7538 0.7538 0.7539 0.7538 0.7538 0.7539 0.7539 0.7539 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 open 1 1 1 -492.401683781703 -492.401684116989 -0.000000335286 -492.401684138095 -0.000000021106 -492.401684138672 -0.000000000577 -492.401684138802 -0.000000000130 -492.401684138808 -0.000000000006 -492.401684138814 -0.000000000005 -492.401684139 7 0.7538 4.861097092613e+02 -2.738950300005e+03 9.587145230888e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145527554 LenY= 3145431013 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7538 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B H H N C H H C H H C H H H C H H H C H H C H H H N C H H H C H H H C H H H 11 1 1 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 0.00036 -0.00001 0.00001 0.00093 0.00137 0.00002 0.00000 0.01166 -0.00042 -0.00005 -0.00001 -0.00000 -0.00000 0.00001 0.00047 0.00007 0.00004 0.00007 -0.00014 -0.00001 0.00009 0.01185 -0.00042 -0.00013 0.00005 0.09119 -0.00492 0.00149 0.00101 0.00620 -0.00691 0.00111 0.00143 0.00620 0.18444 -0.00547 -0.00527 0.00012 0.51684 -0.06104 0.06695 0.30177 1.54126 0.07760 0.00441 13.11008 -1.86768 -0.24328 -0.00627 -0.00560 -0.00335 0.02338 0.52430 0.32587 0.19308 0.32617 -0.16189 -0.06439 0.40404 13.31834 -1.85969 -0.57515 0.21045 29.46302 -5.52619 6.64593 4.52103 27.69716 -7.76869 4.97720 6.38598 27.72083 207.34935 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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)|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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -492.4016841 0.753831 0. 0.75001 4.344E-9 7.43E-6 6.6502056,-9.4880342,2.8378286,-4.741462,-2.6197063,-3.7366805 C01 [X(C9H26B1N2)] -0.0050524 1.6648669 0.1433165 -0.000012936 0.000011725 0.000009113 0.000002543 0.000000422 -0.000000650 0.000001538 -0.000001796 -0.000001076 0.000025130 -0.000013996 -0.000006701 -0.000018150 0.000003788 -0.000004504 0.000001384 -0.000000799 0.000001999 -0.000001428 -0.000000163 -0.000000714 -0.000004043 0.000012758 0.000011738 0.000002542 -0.000002481 0.000001488 0.000003337 -0.000000757 -0.000001111 0.000004974 -0.000003240 0.000001003 -0.000000119 -0.000001443 -0.000000380 0.000001589 0.000000165 0.000003516 -0.000000652 0.000001120 0.000000289 0.000001005 -0.000004513 -0.000007360 -0.000001130 0.000002211 -0.000000414 -0.000002039 0.000004982 -0.000002232 -0.000000572 -0.000000518 0.000000777 -0.000021979 0.000002580 0.000002155 0.000015374 -0.000010572 -0.000006806 0.000001938 0.000001215 0.000000282 0.000009330 0.000008225 -0.000012366 -0.000002521 -0.000003478 0.000005295 -0.000003453 -0.000003616 0.000001264 -0.000004300 -0.000000732 0.000001589 0.000022779 0.000008150 -0.000014293 -0.000003431 0.000001849 0.000017836 -0.000000491 -0.000001598 -0.000002971 0.000001812 -0.000001361 -0.000002923 -0.000006062 -0.000001288 -0.000004890 -0.000011370 -0.000027618 -0.000007175 0.000004434 0.000005895 0.000004466 -0.000002311 0.000002697 0.000001164 0.000005166 0.000006333 0.000004947 -0.000019432 0.000002345 0.000004611 0.000005134 0.000003993 0.000004007 0.000003502 0.000002593 -0.000000412 0.000002903 -0.000003077 -0.000000559 146.9207 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,27,31,26/E:(1,2,3)(4,5,6);(2,3)/CRV:7.4,8.4;1.3/rA:38nB4HHN4CHHCHHCHHHCHHHCHHCHHHNCHHHCHHHC3HHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s1;/rC:-1.0352,-2.3223,-.5025;-1.6526,-2.9929,.3178;-1.4165,-2.5058,-1.6538;-1.3806,-.7347,-.153;-2.8725,-.6618,-.0966;-3.2285,-1.3445,-.8802;-3.1634,-1.1188,.8594;-.7223,-.4616,1.1626;.348,-.3298,.9519;-.8216,-1.3922,1.7377;-3.5493,.6903,-.2763;-4.6343,.539,-.1772;-3.2503,1.4375,.4692;-3.3742,1.1086,-1.2776;-1.2216,.7009,2.0078;-1.143,1.6735,1.5064;-2.2592,.5596,2.3434;-.5933,.7485,2.9093;-.7926,.0546,-1.2782;.1438,-.4611,-1.5329;-1.4624,-.092,-2.1373;-.4924,1.5308,-1.061;.2781,1.6748,-.2884;-.086,1.9316,-2.0019;-1.3748,2.1298,-.8027;3.1648,.2721,.115;3.2107,.6707,-1.2688;3.3999,1.7512,-1.3423;4.0248,.1427,-1.7883;2.2665,.4496,-1.8057;3.1265,-1.1524,.3535;3.9456,-1.6461,-.1915;3.2604,-1.3531,1.4259;2.1718,-1.6128,.0324;2.5593,1.1149,1.0249;2.5692,.786,2.0675;2.6486,2.1862,.8254;.1807,-2.4395,-.3863; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 108 C1[X(C9H26BN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,27,31,26/E:(1,2,3)(4,5,6);(2,3)/CRV:7.4,8.4;1.3/rA:38nB4HHN4CHHCHHCHHHCHHHCHHCHHHNCHHHCHHHC3HHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s1;/rC:-1.0352,-2.3223,-.5025;-1.6526,-2.9929,.3178;-1.4165,-2.5058,-1.6538;-1.3806,-.7347,-.153;-2.8725,-.6618,-.0966;-3.2285,-1.3445,-.8802;-3.1634,-1.1188,.8594;-.7223,-.4616,1.1626;.348,-.3298,.9519;-.8216,-1.3922,1.7377;-3.5493,.6903,-.2763;-4.6344,.539,-.1772;-3.2503,1.4375,.4692;-3.3742,1.1086,-1.2776;-1.2216,.7009,2.0078;-1.143,1.6735,1.5064;-2.2592,.5596,2.3434;-.5933,.7485,2.9093;-.7926,.0546,-1.2782;.1438,-.4611,-1.5329;-1.4624,-.092,-2.1373;-.4924,1.5308,-1.061;.2781,1.6748,-.2884;-.086,1.9316,-2.0019;-1.3748,2.1298,-.8027;3.1648,.2721,.115;3.2107,.6707,-1.2688;3.3999,1.7512,-1.3423;4.0248,.1427,-1.7883;2.2665,.4496,-1.8057;3.1265,-1.1524,.3535;3.9456,-1.6461,-.1915;3.2604,-1.3531,1.4259;2.1718,-1.6128,.0324;2.5593,1.1149,1.0249;2.5692,.786,2.0675;2.6486,2.1862,.8254;.1807,-2.4395,-.3863; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "90_p_TMA.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 20 22 22 22 26 26 26 27 27 27 31 31 31 35 35 2 3 4 38 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 30 23 24 25 27 31 35 28 29 30 32 33 34 36 37 1.2263 1.2266 1.6619 1.2271 1.4947 1.4962 1.495 1.0986 1.0988 1.5227 1.0988 1.0985 1.5216 1.1 1.097 1.0992 1.0971 1.0996 1.0998 1.099 1.0991 1.522 2.3259 1.1006 1.1005 1.0973 1.4408 1.4448 1.3801 1.0994 1.1007 1.1084 1.1007 1.0992 1.1075 1.0932 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 19 23 23 24 27 27 31 26 26 26 28 28 29 20 26 26 26 32 32 33 26 26 36 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 20 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 30 31 31 31 31 31 31 35 35 35 3 4 38 4 38 38 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 30 23 24 25 24 25 25 31 35 35 28 29 30 29 30 30 27 32 33 34 33 34 34 36 37 37 112.9259 106.0902 112.5387 106.0046 112.4894 106.1023 105.1863 105.5341 105.325 113.3979 113.2806 113.1026 105.4434 106.0716 118.8505 106.0378 108.8773 110.7493 106.3731 105.4226 118.9124 106.8642 109.5442 109.0714 107.804 113.7922 111.9985 107.5402 106.9461 108.4463 113.5715 112.3959 107.5111 108.7253 107.1809 107.1229 105.1801 106.1529 118.8304 105.9923 108.6705 111.1702 128.3967 111.4204 107.6998 113.857 107.0991 109.0427 107.4187 115.5988 118.5703 118.7901 109.9695 110.1275 112.5163 108.2155 108.0782 107.8056 143.0058 109.9227 109.7454 112.6415 108.0849 108.1469 108.1744 116.1675 116.2405 117.9102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 2 3 3 3 38 38 38 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 21 22 4 4 4 20 20 20 21 21 21 19 31 31 31 35 35 35 27 27 27 35 35 35 27 27 31 31 26 28 29 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 19 19 19 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 30 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 30 30 30 5 8 19 5 8 19 5 8 19 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 30 30 30 23 24 25 23 24 25 23 24 25 27 28 29 30 28 29 30 32 33 34 32 33 34 36 37 36 37 20 20 20 -51.7816 68.3862 -171.7168 68.517 -171.3152 -51.4181 -171.6821 -51.5142 68.3828 -36.6798 75.522 -159.0522 -151.5027 -39.301 86.1249 77.8346 -169.9637 -44.5378 77.2715 -35.9766 -158.6317 -168.1131 78.6388 -44.0163 -37.3617 -150.6098 86.7351 -37.0039 75.069 -158.8729 -151.4352 -39.3623 86.6959 77.7548 -170.1724 -44.1142 -178.5827 -59.4049 64.0359 60.7751 179.9529 -56.6063 -55.4417 63.7361 -172.8231 -59.9398 64.0208 -178.338 62.5929 -173.4466 -55.8053 179.2369 -56.8026 60.8387 -130.5109 117.3024 -2.2613 63.8007 -179.0226 -60.0286 -56.299 60.8776 179.8717 -172.5767 -55.4 63.594 92.9071 -170.9265 -51.7572 68.5398 38.7363 157.9056 -81.7974 51.9722 170.717 -68.6998 -157.7592 -39.0144 81.5687 -178.4924 -33.0382 32.1227 177.5768 -0.2458 -121.8616 121.3813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00101 0.00193 0.00259 0.00310 0.00356 0.00453 0.00657 0.00661 0.00727 0.00763 0.00914 0.00969 0.01355 0.02395 0.03235 0.03442 0.03553 0.03740 0.03917 0.04030 0.04056 0.04081 0.04118 0.04189 0.04386 0.04425 0.04652 0.04708 0.04759 0.05022 0.05273 0.05396 0.05918 0.06017 0.06213 0.06277 0.06623 0.07963 0.08059 0.08281 0.09576 0.09645 0.11548 0.11758 0.11880 0.12124 0.12154 0.12280 0.12300 0.13244 0.13623 0.13740 0.14143 0.14800 0.14812 0.14878 0.15382 0.15969 0.16048 0.16208 0.16675 0.17079 0.17579 0.18246 0.18862 0.19910 0.20319 0.21251 0.21551 0.21964 0.22867 0.26137 0.27389 0.29351 0.30162 0.30370 0.30800 0.31054 0.32429 0.33290 0.33517 0.34040 0.34225 0.34309 0.34451 0.34509 0.34563 0.34592 0.34633 0.34653 0.34674 0.34744 0.34777 0.34865 0.34909 0.34948 0.35115 0.35241 0.36096 0.36264 0.36443 0.36823 0.39236 0.39395 0.46715 0.47504 0.49041 Angle between quadratic step and forces= 75.89 degrees. 1 2 0.00051843 0.00000056 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 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.31729 2.31797 3.14053 2.31887 2.82451 2.82743 2.82507 2.07610 2.07649 2.87746 2.07635 2.07578 2.87540 2.07863 2.07307 2.07717 2.07314 2.07791 2.07840 2.07677 2.07696 2.87613 4.39524 2.07979 2.07970 2.07364 2.72278 2.73033 2.60807 2.07751 2.07998 2.09460 2.08009 2.07723 2.09288 2.06594 2.06629 1.97093 1.85162 1.96417 1.85013 1.96331 1.85183 1.83585 1.84192 1.83827 1.97917 1.97712 1.97401 1.84033 1.85130 2.07433 1.85071 1.90027 1.93294 1.85656 1.83997 2.07541 1.86513 1.91191 1.90366 1.88153 1.98605 1.95474 1.87693 1.86656 1.89274 1.98220 1.96168 1.87642 1.89761 1.87066 1.86965 1.83574 1.85272 2.07398 1.84991 1.89666 1.94029 2.24094 1.94465 1.87972 1.98718 1.86923 1.90315 1.87481 2.01758 2.06944 2.07328 1.91933 1.92209 1.96378 1.88872 1.88632 1.88156 2.49592 1.91851 1.91542 1.96597 1.88644 1.88752 1.88800 2.02751 2.02878 2.05792 -0.90376 1.19356 -2.99702 1.19585 -2.99001 -0.89742 -2.99642 -0.89909 1.19350 -0.64018 1.31811 -2.77598 -2.64422 -0.68593 1.50316 1.35847 -2.96643 -0.77733 1.34864 -0.62791 -2.76865 -2.93413 1.37251 -0.76823 -0.65208 -2.62864 1.51381 -0.64584 1.31020 -2.77285 -2.64304 -0.68700 1.51313 1.35708 -2.97007 -0.76994 -3.11686 -1.03681 1.11764 1.06073 3.14077 -0.98797 -0.96764 1.11241 -3.01633 -1.04615 1.11737 -3.11259 1.09245 -3.02721 -0.97399 3.12827 -0.99139 1.06183 -2.27785 2.04731 -0.03947 1.11353 -3.12453 -1.04770 -0.98260 1.06252 3.13935 -3.01203 -0.96691 1.10992 1.62153 -2.98323 -0.90333 1.19624 0.67608 2.75597 -1.42763 0.90709 2.97957 -1.19904 -2.75342 -0.68093 1.42364 -3.11528 -0.57663 0.56065 3.09930 -0.00429 -2.12689 2.11850 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00012 0.00003 0.00006 0.00003 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00006 -0.00000 0.00001 -0.00069 0.00000 -0.00002 0.00001 -0.00002 0.00006 0.00005 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00000 0.00004 -0.00002 0.00003 -0.00006 0.00002 -0.00000 0.00002 0.00003 -0.00003 -0.00007 0.00005 -0.00002 -0.00001 -0.00000 -0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00004 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00000 -0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00018 -0.00002 0.00002 -0.00006 0.00008 -0.00004 0.00003 -0.00010 -0.00007 -0.00001 0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00097 -0.00003 -0.00003 -0.00004 0.00002 0.00009 -0.00000 -0.00003 -0.00008 -0.00010 -0.00005 -0.00008 0.00001 -0.00002 -0.00004 0.00004 -0.00007 -0.00009 -0.00000 -0.00016 -0.00018 -0.00019 -0.00017 -0.00019 -0.00020 -0.00016 -0.00018 -0.00019 -0.00004 0.00003 0.00000 -0.00005 0.00002 -0.00000 -0.00012 -0.00005 -0.00007 0.00015 0.00014 0.00011 0.00016 0.00015 0.00012 0.00021 0.00021 0.00017 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00026 -0.00025 -0.00025 -0.00020 -0.00019 -0.00020 -0.00025 -0.00024 -0.00025 0.00120 0.00117 0.00119 -0.00021 -0.00012 -0.00010 -0.00024 -0.00014 -0.00013 -0.00023 -0.00013 -0.00011 -0.00110 -0.00016 -0.00015 -0.00018 0.00018 0.00020 0.00017 0.00099 0.00097 0.00092 0.00063 0.00061 0.00056 0.00012 -0.00025 0.00050 0.00013 0.00004 -0.00000 0.00003 -0.00001 0.00001 -0.00012 0.00003 0.00006 0.00003 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00006 -0.00000 0.00001 -0.00069 0.00000 -0.00002 0.00001 -0.00002 0.00006 0.00005 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00000 0.00004 -0.00002 0.00003 -0.00006 0.00002 -0.00000 0.00002 0.00003 -0.00003 -0.00007 0.00005 -0.00002 -0.00001 -0.00000 -0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00004 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00000 -0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00018 -0.00002 0.00002 -0.00006 0.00008 -0.00004 0.00003 -0.00010 -0.00007 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2.07863 2.07307 2.07716 2.07314 2.07791 2.07840 2.07683 2.07696 2.87615 4.39455 2.07980 2.07968 2.07365 2.72276 2.73039 2.60812 2.07750 2.07999 2.09462 2.08009 2.07722 2.09285 2.06596 2.06630 1.97093 1.85167 1.96415 1.85016 1.96325 1.85186 1.83585 1.84194 1.83830 1.97914 1.97705 1.97407 1.84031 1.85129 2.07433 1.85070 1.90031 1.93293 1.85658 1.83993 2.07545 1.86508 1.91191 1.90368 1.88151 1.98604 1.95478 1.87693 1.86656 1.89274 1.98221 1.96171 1.87640 1.89759 1.87066 1.86964 1.83576 1.85274 2.07395 1.84989 1.89669 1.94027 2.24076 1.94464 1.87974 1.98712 1.86931 1.90311 1.87484 2.01748 2.06937 2.07327 1.91937 1.92210 1.96378 1.88870 1.88632 1.88154 2.49690 1.91849 1.91538 1.96592 1.88645 1.88761 1.88800 2.02748 2.02869 2.05782 -0.90381 1.19349 -2.99701 1.19583 -2.99006 -0.89737 -2.99648 -0.89918 1.19350 -0.64034 1.31793 -2.77618 -2.64439 -0.68612 1.50296 1.35831 -2.96660 -0.77752 1.34860 -0.62788 -2.76864 -2.93417 1.37253 -0.76823 -0.65220 -2.62868 1.51374 -0.64569 1.31034 -2.77275 -2.64288 -0.68685 1.51325 1.35729 -2.96986 -0.76976 -3.11686 -1.03684 1.11763 1.06072 3.14074 -0.98797 -0.96766 1.11236 -3.01635 -1.04640 1.11713 -3.11284 1.09225 -3.02741 -0.97418 3.12802 -0.99164 1.06159 -2.27665 2.04849 -0.03828 1.11332 -3.12465 -1.04780 -0.98285 1.06237 3.13922 -3.01226 -0.96704 1.10981 1.62043 -2.98339 -0.90348 1.19607 0.67626 2.75617 -1.42747 0.90808 2.98055 -1.19812 -2.75279 -0.68032 1.42420 -3.11516 -0.57688 0.56115 3.09943 -0.00425 -2.12689 2.11853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002297 0.000518 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.355015e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 310 A 298 A 298 482 310 50 49 801.7599607892 38 38 38 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 -0.0355772731 0.000000 1.226257 0.000000 1.226615 2.044539 0.000000 1.661895 2.322759 2.321760 0.000000 2.509448 2.663436 2.818706 1.494668 0.000000 2.430912 2.576054 2.287045 2.077386 1.098624 0.000000 2.798606 2.467433 3.360306 2.085860 1.098829 1.755400 0.000000 2.516423 2.826094 3.548592 1.496209 2.499768 3.351699 2.546201 0.000000 2.828140 3.390692 3.825928 2.091113 3.403062 4.144612 3.600187 1.098758 0.000000 2.434949 2.295457 3.618858 2.078315 2.846767 3.556563 2.516028 1.098456 1.764696 0.000000 3.930311 4.185271 4.081849 2.597878 1.522684 2.146630 2.170606 3.374811 4.211656 3.979107 0.000000 4.609387 4.648716 4.669672 3.494214 2.133712 2.453201 2.446768 4.254479 5.182028 4.683336 1.099964 0.000000 4.470593 4.712103 4.839336 2.932724 2.206760 3.092055 2.587368 3.236974 4.037786 3.938849 1.097022 1.772204 0.000000 4.224014 4.725598 4.127686 2.938827 2.186476 2.489300 3.093913 3.930976 4.571019 4.675628 1.099189 1.767188 1.781786 0.000000 3.933959 4.084925 4.871183 2.599091 3.001810 4.068462 2.898468 1.521598 2.154327 2.148051 3.261212 4.055541 2.650535 3.948897 0.000000 4.473617 4.842318 5.246699 2.934148 3.318758 4.376495 3.506837 2.203149 2.558069 3.091158 3.151985 4.038692 2.360520 3.612194 1.097059 0.000000 4.231112 4.134220 5.107293 2.945991 2.796698 3.867449 2.416035 2.190726 3.086218 2.498621 2.923058 3.463449 2.294672 3.828331 1.099583 1.785258 0.000000 4.611397 4.672925 5.664775 3.492436 4.027237 5.068076 3.780792 2.128852 2.424956 2.450968 4.346169 5.089230 3.672617 5.039146 1.099843 1.768056 1.769426 0.000000 2.511983 3.545986 2.661888 1.494960 2.497042 2.837169 3.401038 2.495771 2.534169 3.345095 3.001249 4.025628 3.317519 2.788477 3.376379 3.240010 3.939792 4.249313 0.000000 2.432248 3.614159 2.574824 2.074388 3.346840 3.546720 4.134453 2.831213 2.496598 3.534923 4.067475 5.066468 4.374136 3.860816 3.968832 3.930627 4.673552 4.662608 1.098982 0.000000 2.798019 3.805060 2.462106 2.087367 2.545075 2.503641 3.595540 3.401937 3.588390 4.137167 2.903582 3.781725 3.511364 2.415735 4.227114 4.061427 4.597375 5.189366 1.099081 1.755362 0.000000 3.930962 4.869374 4.183174 2.597256 3.376708 3.973201 4.224065 2.994431 2.866963 4.060124 3.266052 4.349745 3.155331 2.920647 3.261607 2.652370 3.956575 4.047904 1.521985 2.143620 2.175462 0.000000 4.212721 5.087481 4.713052 2.928345 3.927128 4.665054 4.578839 2.769508 2.358267 3.836742 3.952025 5.043229 3.616567 3.826027 2.910352 2.289256 3.821982 3.441339 2.179727 2.475669 3.093385 1.100580 0.000000 4.609165 5.664424 4.645553 3.493364 4.256789 4.676145 5.192561 4.018228 3.745251 5.056985 4.063668 5.094711 4.045159 3.466201 4.345378 3.673164 5.048445 5.077153 2.132157 2.449021 2.451032 1.100529 1.770508 0.000000 4.475085 5.251198 4.713239 2.937264 3.245741 3.938695 4.063951 3.317162 3.477943 4.377691 2.660485 3.680581 2.369540 2.294846 3.156651 2.365153 3.625716 4.037081 2.207153 3.090661 2.593295 1.097322 1.789823 1.771523 0.000000 4.975212 5.823170 5.642152 4.663342 6.112764 6.669275 6.521945 4.092095 2.999511 4.614584 6.738542 7.809205 6.529696 6.737829 4.796594 4.738877 5.870932 4.707298 4.201184 3.518505 5.159102 4.042585 3.234733 4.219380 4.990101 0.000000 5.250981 6.292117 5.625712 4.929538 6.336737 6.758366 6.954203 4.760440 3.758616 5.436318 6.832515 7.921689 6.734424 6.599461 5.512023 5.259439 6.555872 5.650952 4.050443 3.279684 4.813856 3.807313 3.251076 3.604901 4.834504 1.440831 0.000000 6.080205 7.126731 6.435559 5.517962 6.835008 7.330317 7.494149 5.306911 4.348304 6.098204 7.110166 8.208318 6.899665 6.804912 5.803879 5.362763 6.857805 5.918425 4.523294 3.941180 5.260365 3.908719 3.295843 3.552407 4.819998 2.089629 1.099370 0.000000 5.773499 6.819118 6.053096 5.715151 7.147134 7.459725 7.763539 5.622054 4.609822 6.186735 7.742991 8.816671 7.726559 7.479298 6.499770 6.316997 7.532126 6.615259 4.845174 3.935976 5.503277 4.781318 4.316834 4.488280 5.837422 2.092589 1.100677 1.782304 0.000000 4.503689 5.632013 4.724586 4.175616 5.528596 5.854138 6.248764 4.309730 3.448512 5.048177 6.018399 7.090955 6.048630 5.703609 5.174275 4.908407 6.140749 5.522626 3.129309 2.325863 3.782560 3.055325 2.785152 2.787281 4.133739 2.127848 1.108414 1.787029 1.784993 0.000000 4.406928 5.121365 5.147729 4.554658 6.035754 6.476497 6.310304 3.993068 2.958810 4.190540 6.954008 7.960690 6.883562 7.073274 5.007727 5.248142 5.991300 4.897189 4.413435 3.596163 5.327790 4.721870 4.064243 5.037702 5.689507 1.444827 2.441809 3.373540 2.659167 2.822746 0.000000 5.036100 5.780379 5.623964 5.403753 6.889361 7.213400 7.205567 5.002509 3.997778 5.148956 7.851067 8.853794 7.856511 7.896018 6.086455 6.308376 7.056147 5.995856 5.150115 4.201998 5.953720 5.526646 4.948523 5.686008 6.552611 2.093559 2.658592 3.628104 2.399081 3.133189 1.100735 0.000000 4.807266 5.296598 5.717141 4.941057 6.356672 6.886505 6.452977 4.089684 3.123100 4.094016 7.310591 8.275053 7.147796 7.575381 4.964458 5.343829 5.913168 4.633392 5.071537 4.388950 6.048996 5.346454 4.582689 5.808375 6.211435 2.090197 3.370414 4.161582 3.626640 3.831547 1.099223 1.780761 0.000000 3.327797 4.075771 4.063993 3.664031 5.134725 5.483450 5.421480 3.313333 2.412008 3.452088 6.175004 7.141264 6.236484 6.315074 4.557511 4.894929 5.449179 4.636632 3.644941 2.808760 4.497451 4.263268 3.807544 4.668902 5.223279 2.132157 2.826111 3.835949 3.135330 2.764273 1.107504 1.788170 1.787258 0.000000 5.202647 5.925726 6.007610 4.509029 5.823944 6.570932 6.145449 3.643208 2.642391 4.268935 6.260086 7.316085 5.844989 6.364606 3.928450 3.775021 5.026352 3.691116 4.202858 3.854964 5.256390 3.719778 2.691133 4.101990 4.455010 1.380130 2.425435 2.591348 3.317669 2.922440 2.431658 3.320268 2.596811 2.928439 0.000000 5.409003 5.929988 6.369349 4.779497 6.032447 6.844058 6.160393 3.634397 2.724527 4.043550 6.552731 7.549181 6.069989 6.827688 3.792202 3.857809 4.841501 3.272859 4.798973 4.516654 5.890986 4.440171 3.404286 4.992223 5.059497 2.104930 3.399331 3.639785 4.171247 3.899495 2.646778 3.593317 2.337757 3.170753 1.093250 0.000000 5.971657 6.751449 6.684786 5.071881 6.280437 7.065155 6.686172 4.299749 3.411645 5.067536 6.470423 7.533942 5.956901 6.469836 4.310826 3.886280 5.388580 4.113449 4.561946 4.340979 5.555895 3.722111 2.668636 3.941672 4.340697 2.105896 2.645431 2.335040 3.591812 3.175592 3.405479 4.171631 3.641704 3.910138 1.093431 1.873469 0.000000 1.227092 2.040345 2.040056 2.323544 3.544889 3.614699 3.805191 2.669607 2.503970 2.571583 4.870443 5.665725 5.247372 5.101080 4.190602 4.717179 4.732815 4.650161 2.821972 2.286951 3.358008 4.083090 4.116651 4.667741 4.844779 4.063198 4.430920 5.370227 4.838430 3.835675 3.298732 3.852497 3.734789 2.196160 4.503701 4.704232 5.381156 0.000000 C9H26BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,27,31,26/E:(1,2,3)(4,5,6);(2,3)/CRV:7.4,8.4;1.3/rA:38nB4HHN4CHHCHHCHHHCHHHCHHCHHHNCHHHCHHHC3HHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s1;/rC:1.1547,2.2838,-.39;1.8142,2.8757,.4576;1.5373,2.5059,-1.5341;1.4138,.6635,-.1267;2.8996,.5056,-.0891;3.2875,1.2077,-.8399;3.2224,.8954,.8863;.7507,.3588,1.1795;-.3268,.2974,.973;.9057,1.2512,1.801;3.499,-.8705,-.3453;4.5914,-.7847,-.2494;3.1642,-1.6379,.3635;3.2938,-1.2256,-1.3651;1.1906,-.872,1.9584;1.0545,-1.8113,1.4081;2.2368,-.8059,2.2904;.5671,-.9319,2.8625;.7748,-.0322,-1.2853;-.1333,.5469,-1.5036;1.4455,.1219,-2.1423;.3945,-1.499,-1.1418;-.3772,-1.6404,-.37;-.0402,-1.827,-2.0981;1.244,-2.1584,-.9237;-3.1786,-.1037,.1344;-3.2564,-.4263,-1.2677;-3.506,-1.4894,-1.395;-4.0436,.1722,-1.7509;-2.3053,-.2299,-1.8018;-3.0594,1.3021,.4459;-3.8537,1.868,-.0645;-3.1743,1.4537,1.5285;-2.0829,1.7254,.1395;-2.6144,-1.0249,.9933;-2.5985,-.7509,2.0516;-2.7646,-2.0779,.7395;-.052,2.4618,-.2558; 1.2662566 0.4455069 0.4374620 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= 310 310 310 310 310 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -492.401684138814 -492.401684139 1 0.7538 4.861097100824e+02 -2.738950299512e+03 9.587145217742e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145527554 LenY= 3145431013 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7538 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11465 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 9.62D+01 1.79D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 5.08D+00 5.38D-01. 114 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.71D-01 7.99D-02. 114 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 2.44D-03 4.73D-03. 114 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 2.06D-05 5.08D-04. 114 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 1.97D-07 4.58D-05. 106 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 1.42D-09 3.06D-06. 21 vectors produced by pass 7 Test12= 2.46D-14 1.00D-09 XBig12= 9.67D-12 1.90D-07. 3 vectors produced by pass 8 Test12= 2.46D-14 1.00D-09 XBig12= 7.35D-14 1.92D-08. 2 vectors produced by pass 9 Test12= 2.46D-14 1.00D-09 XBig12= 7.44D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 816 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.66 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -492.4016841 0.753831 0. 0.75001 1.228E-9 7.431E-6 0.3511543 0.3687167 -492.0329674 -492.0320232 -492.0959101 6.6502051,-9.4880339,2.8378288,-4.7414637,-2.6197059,-3.73668 C01 [X(C9H26B1N2)] -0.0050525 1.6648671 0.1433163 0.4844666 -0.022943 -0.0161319 -0.0809027 0.7578411 0.0675874 0.0097385 0.0864034 0.4278848 -0.2083465 -0.1061269 0.106555 -0.0380987 -0.2716385 0.0374103 0.1227147 0.131137 -0.2496004 -0.1666465 -0.0215007 -0.1117038 0.0313968 -0.1961595 -0.0021053 -0.0954428 -0.1062511 -0.3681258 -0.5963686 0.0569818 -0.0052929 0.0630465 -0.8790375 -0.082584 0.0382389 -0.0751247 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0.000015378 -0.000010576 -0.000006806 0.000001941 0.000001216 0.000000290 0.000009320 0.000008223 -0.000012355 -0.000002523 -0.000003478 0.000005295 -0.000003451 -0.000003614 0.000001258 -0.000004289 -0.000000740 0.000001585 0.000022778 0.000008152 -0.000014278 -0.000003432 0.000001850 0.000017810 -0.000000489 -0.000001587 -0.000002970 0.000001821 -0.000001368 -0.000002927 -0.000006068 -0.000001289 -0.000004889 -0.000011364 -0.000027634 -0.000007171 0.000004442 0.000005893 0.000004459 -0.000002308 0.000002698 0.000001171 0.000005153 0.000006330 0.000004944 -0.000019444 0.000002368 0.000004635 0.000005134 0.000003993 0.000003995 0.000003507 0.000002583 -0.000000412 0.000002910 -0.000003079 -0.000000559 146.9207 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,27,31,26/E:(1,2,3)(4,5,6);(2,3)/CRV:7.4,8.4;1.3/rA:38nB4HHN4CHHCHHCHHHCHHHCHHCHHHNCHHHCHHHC3HHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s1;/rC:-1.0352,-2.3223,-.5025;-1.6526,-2.9929,.3178;-1.4165,-2.5058,-1.6538;-1.3806,-.7347,-.153;-2.8725,-.6618,-.0966;-3.2285,-1.3445,-.8802;-3.1634,-1.1188,.8594;-.7223,-.4616,1.1626;.348,-.3298,.9519;-.8216,-1.3922,1.7377;-3.5493,.6903,-.2763;-4.6343,.539,-.1772;-3.2503,1.4375,.4692;-3.3742,1.1086,-1.2776;-1.2216,.7009,2.0078;-1.143,1.6735,1.5064;-2.2592,.5596,2.3434;-.5933,.7485,2.9093;-.7926,.0546,-1.2782;.1438,-.4611,-1.5329;-1.4624,-.092,-2.1373;-.4924,1.5308,-1.061;.2781,1.6748,-.2884;-.086,1.9316,-2.0019;-1.3748,2.1298,-.8027;3.1648,.2721,.115;3.2107,.6707,-1.2688;3.3999,1.7512,-1.3423;4.0248,.1427,-1.7883;2.2665,.4496,-1.8057;3.1265,-1.1524,.3535;3.9456,-1.6461,-.1915;3.2604,-1.3531,1.4259;2.1718,-1.6128,.0324;2.5593,1.1149,1.0249;2.5692,.786,2.0675;2.6486,2.1862,.8254;.1807,-2.4395,-.3863; Gaussian 16 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C9H26BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,27,31,26/E:(1,2,3)(4,5,6);(2,3)/CRV:7.4,8.4;1.3/rA:38nB4HHN4CHHCHHCHHHCHHHCHHCHHHNCHHHCHHHC3HHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s1;/rC:-1.0352,-2.3223,-.5025;-1.6526,-2.9929,.3178;-1.4165,-2.5058,-1.6538;-1.3806,-.7347,-.153;-2.8725,-.6618,-.0966;-3.2285,-1.3445,-.8802;-3.1634,-1.1188,.8594;-.7223,-.4616,1.1626;.348,-.3298,.9519;-.8216,-1.3922,1.7377;-3.5493,.6903,-.2763;-4.6344,.539,-.1772;-3.2503,1.4375,.4692;-3.3742,1.1086,-1.2776;-1.2216,.7009,2.0078;-1.143,1.6735,1.5064;-2.2592,.5596,2.3434;-.5933,.7485,2.9093;-.7926,.0546,-1.2782;.1438,-.4611,-1.5329;-1.4624,-.092,-2.1373;-.4924,1.5308,-1.061;.2781,1.6748,-.2884;-.086,1.9316,-2.0019;-1.3748,2.1298,-.8027;3.1648,.2721,.115;3.2107,.6707,-1.2688;3.3999,1.7512,-1.3423;4.0248,.1427,-1.7883;2.2665,.4496,-1.8057;3.1265,-1.1524,.3535;3.9456,-1.6461,-.1915;3.2604,-1.3531,1.4259;2.1718,-1.6128,.0324;2.5593,1.1149,1.0249;2.5692,.786,2.0675;2.6486,2.1862,.8254;.1807,-2.4395,-.3863; chk=90_p_TMA.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "90_p_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 822 A 736 A 736 1054 822 50 49 801.7599607892 38 38 38 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 -0.0355772731 0.000000 1.226257 0.000000 1.226615 2.044539 0.000000 1.661895 2.322759 2.321760 0.000000 2.509448 2.663436 2.818706 1.494668 0.000000 2.430912 2.576054 2.287045 2.077386 1.098624 0.000000 2.798606 2.467433 3.360306 2.085860 1.098829 1.755400 0.000000 2.516423 2.826094 3.548592 1.496209 2.499768 3.351699 2.546201 0.000000 2.828140 3.390692 3.825928 2.091113 3.403062 4.144612 3.600187 1.098758 0.000000 2.434949 2.295457 3.618858 2.078315 2.846767 3.556563 2.516028 1.098456 1.764696 0.000000 3.930311 4.185271 4.081849 2.597878 1.522684 2.146630 2.170606 3.374811 4.211656 3.979107 0.000000 4.609387 4.648716 4.669672 3.494214 2.133712 2.453201 2.446768 4.254479 5.182028 4.683336 1.099964 0.000000 4.470593 4.712103 4.839336 2.932724 2.206760 3.092055 2.587368 3.236974 4.037786 3.938849 1.097022 1.772204 0.000000 4.224014 4.725598 4.127686 2.938827 2.186476 2.489300 3.093913 3.930976 4.571019 4.675628 1.099189 1.767188 1.781786 0.000000 3.933959 4.084925 4.871183 2.599091 3.001810 4.068462 2.898468 1.521598 2.154327 2.148051 3.261212 4.055541 2.650535 3.948897 0.000000 4.473617 4.842318 5.246699 2.934148 3.318758 4.376495 3.506837 2.203149 2.558069 3.091158 3.151985 4.038692 2.360520 3.612194 1.097059 0.000000 4.231112 4.134220 5.107293 2.945991 2.796698 3.867449 2.416035 2.190726 3.086218 2.498621 2.923058 3.463449 2.294672 3.828331 1.099583 1.785258 0.000000 4.611397 4.672925 5.664775 3.492436 4.027237 5.068076 3.780792 2.128852 2.424956 2.450968 4.346169 5.089230 3.672617 5.039146 1.099843 1.768056 1.769426 0.000000 2.511983 3.545986 2.661888 1.494960 2.497042 2.837169 3.401038 2.495771 2.534169 3.345095 3.001249 4.025628 3.317519 2.788477 3.376379 3.240010 3.939792 4.249313 0.000000 2.432248 3.614159 2.574824 2.074388 3.346840 3.546720 4.134453 2.831213 2.496598 3.534923 4.067475 5.066468 4.374136 3.860816 3.968832 3.930627 4.673552 4.662608 1.098982 0.000000 2.798019 3.805060 2.462106 2.087367 2.545075 2.503641 3.595540 3.401937 3.588390 4.137167 2.903582 3.781725 3.511364 2.415735 4.227114 4.061427 4.597375 5.189366 1.099081 1.755362 0.000000 3.930962 4.869374 4.183174 2.597256 3.376708 3.973201 4.224065 2.994431 2.866963 4.060124 3.266052 4.349745 3.155331 2.920647 3.261607 2.652370 3.956575 4.047904 1.521985 2.143620 2.175462 0.000000 4.212721 5.087481 4.713052 2.928345 3.927128 4.665054 4.578839 2.769508 2.358267 3.836742 3.952025 5.043229 3.616567 3.826027 2.910352 2.289256 3.821982 3.441339 2.179727 2.475669 3.093385 1.100580 0.000000 4.609165 5.664424 4.645553 3.493364 4.256789 4.676145 5.192561 4.018228 3.745251 5.056985 4.063668 5.094711 4.045159 3.466201 4.345378 3.673164 5.048445 5.077153 2.132157 2.449021 2.451032 1.100529 1.770508 0.000000 4.475085 5.251198 4.713239 2.937264 3.245741 3.938695 4.063951 3.317162 3.477943 4.377691 2.660485 3.680581 2.369540 2.294846 3.156651 2.365153 3.625716 4.037081 2.207153 3.090661 2.593295 1.097322 1.789823 1.771523 0.000000 4.975212 5.823170 5.642152 4.663342 6.112764 6.669275 6.521945 4.092095 2.999511 4.614584 6.738542 7.809205 6.529696 6.737829 4.796594 4.738877 5.870932 4.707298 4.201184 3.518505 5.159102 4.042585 3.234733 4.219380 4.990101 0.000000 5.250981 6.292117 5.625712 4.929538 6.336737 6.758366 6.954203 4.760440 3.758616 5.436318 6.832515 7.921689 6.734424 6.599461 5.512023 5.259439 6.555872 5.650952 4.050443 3.279684 4.813856 3.807313 3.251076 3.604901 4.834504 1.440831 0.000000 6.080205 7.126731 6.435559 5.517962 6.835008 7.330317 7.494149 5.306911 4.348304 6.098204 7.110166 8.208318 6.899665 6.804912 5.803879 5.362763 6.857805 5.918425 4.523294 3.941180 5.260365 3.908719 3.295843 3.552407 4.819998 2.089629 1.099370 0.000000 5.773499 6.819118 6.053096 5.715151 7.147134 7.459725 7.763539 5.622054 4.609822 6.186735 7.742991 8.816671 7.726559 7.479298 6.499770 6.316997 7.532126 6.615259 4.845174 3.935976 5.503277 4.781318 4.316834 4.488280 5.837422 2.092589 1.100677 1.782304 0.000000 4.503689 5.632013 4.724586 4.175616 5.528596 5.854138 6.248764 4.309730 3.448512 5.048177 6.018399 7.090955 6.048630 5.703609 5.174275 4.908407 6.140749 5.522626 3.129309 2.325863 3.782560 3.055325 2.785152 2.787281 4.133739 2.127848 1.108414 1.787029 1.784993 0.000000 4.406928 5.121365 5.147729 4.554658 6.035754 6.476497 6.310304 3.993068 2.958810 4.190540 6.954008 7.960690 6.883562 7.073274 5.007727 5.248142 5.991300 4.897189 4.413435 3.596163 5.327790 4.721870 4.064243 5.037702 5.689507 1.444827 2.441809 3.373540 2.659167 2.822746 0.000000 5.036100 5.780379 5.623964 5.403753 6.889361 7.213400 7.205567 5.002509 3.997778 5.148956 7.851067 8.853794 7.856511 7.896018 6.086455 6.308376 7.056147 5.995856 5.150115 4.201998 5.953720 5.526646 4.948523 5.686008 6.552611 2.093559 2.658592 3.628104 2.399081 3.133189 1.100735 0.000000 4.807266 5.296598 5.717141 4.941057 6.356672 6.886505 6.452977 4.089684 3.123100 4.094016 7.310591 8.275053 7.147796 7.575381 4.964458 5.343829 5.913168 4.633392 5.071537 4.388950 6.048996 5.346454 4.582689 5.808375 6.211435 2.090197 3.370414 4.161582 3.626640 3.831547 1.099223 1.780761 0.000000 3.327797 4.075771 4.063993 3.664031 5.134725 5.483450 5.421480 3.313333 2.412008 3.452088 6.175004 7.141264 6.236484 6.315074 4.557511 4.894929 5.449179 4.636632 3.644941 2.808760 4.497451 4.263268 3.807544 4.668902 5.223279 2.132157 2.826111 3.835949 3.135330 2.764273 1.107504 1.788170 1.787258 0.000000 5.202647 5.925726 6.007610 4.509029 5.823944 6.570932 6.145449 3.643208 2.642391 4.268935 6.260086 7.316085 5.844989 6.364606 3.928450 3.775021 5.026352 3.691116 4.202858 3.854964 5.256390 3.719778 2.691133 4.101990 4.455010 1.380130 2.425435 2.591348 3.317669 2.922440 2.431658 3.320268 2.596811 2.928439 0.000000 5.409003 5.929988 6.369349 4.779497 6.032447 6.844058 6.160393 3.634397 2.724527 4.043550 6.552731 7.549181 6.069989 6.827688 3.792202 3.857809 4.841501 3.272859 4.798973 4.516654 5.890986 4.440171 3.404286 4.992223 5.059497 2.104930 3.399331 3.639785 4.171247 3.899495 2.646778 3.593317 2.337757 3.170753 1.093250 0.000000 5.971657 6.751449 6.684786 5.071881 6.280437 7.065155 6.686172 4.299749 3.411645 5.067536 6.470423 7.533942 5.956901 6.469836 4.310826 3.886280 5.388580 4.113449 4.561946 4.340979 5.555895 3.722111 2.668636 3.941672 4.340697 2.105896 2.645431 2.335040 3.591812 3.175592 3.405479 4.171631 3.641704 3.910138 1.093431 1.873469 0.000000 1.227092 2.040345 2.040056 2.323544 3.544889 3.614699 3.805191 2.669607 2.503970 2.571583 4.870443 5.665725 5.247372 5.101080 4.190602 4.717179 4.732815 4.650161 2.821972 2.286951 3.358008 4.083090 4.116651 4.667741 4.844779 4.063198 4.430920 5.370227 4.838430 3.835675 3.298732 3.852497 3.734789 2.196160 4.503701 4.704232 5.381156 0.000000 C9H26BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.9207 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,27,31,26/E:(1,2,3)(4,5,6);(2,3)/CRV:7.4,8.4;1.3/rA:38nB4HHN4CHHCHHCHHHCHHHCHHCHHHNCHHHCHHHC3HHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s1;/rC:1.1547,2.2838,-.39;1.8142,2.8757,.4576;1.5373,2.5059,-1.5341;1.4138,.6635,-.1267;2.8996,.5056,-.0891;3.2875,1.2077,-.8399;3.2224,.8954,.8863;.7507,.3588,1.1795;-.3268,.2974,.973;.9057,1.2512,1.801;3.499,-.8705,-.3453;4.5914,-.7847,-.2494;3.1642,-1.6379,.3635;3.2938,-1.2256,-1.3651;1.1906,-.872,1.9584;1.0545,-1.8113,1.4081;2.2368,-.8059,2.2904;.5671,-.9319,2.8625;.7748,-.0322,-1.2853;-.1333,.5469,-1.5036;1.4455,.1219,-2.1423;.3945,-1.499,-1.1418;-.3772,-1.6404,-.37;-.0402,-1.827,-2.0981;1.244,-2.1584,-.9237;-3.1786,-.1037,.1344;-3.2564,-.4263,-1.2677;-3.506,-1.4894,-1.395;-4.0436,.1722,-1.7509;-2.3053,-.2299,-1.8018;-3.0594,1.3021,.4459;-3.8537,1.868,-.0645;-3.1743,1.4537,1.5285;-2.0829,1.7254,.1395;-2.6144,-1.0249,.9933;-2.5985,-.7509,2.0516;-2.7646,-2.0779,.7395;-.052,2.4618,-.2558; 1.2662566 0.4455069 0.4374620 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= 820 819 819 820 820 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -492.680536542966 -492.807056161893 -0.126519618926 -492.938828184222 -0.131772022329 -492.939093624213 -0.000265439991 -492.939154447405 -0.000060823192 -492.939162082846 -0.000007635441 -492.939162538199 -0.000000455354 -492.939162621621 -0.000000083422 -492.939162641517 -0.000000019896 -492.939162646251 -0.000000004734 -492.939162647421 -0.000000001170 -492.939162647604 -0.000000000184 -492.939162647642 -0.000000000038 -492.939162648 13 0.7546 4.897510207979e+02 -2.743635656483e+03 9.592210895218e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144358594 LenY= 3143682088 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B H H N C H H C H H C H H H C H H H C H H C H H H N C H H H C H H H C H H H 11 1 1 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 0.00026 -0.00001 0.00002 0.00100 0.00111 0.00003 0.00000 0.00875 -0.00044 -0.00006 -0.00002 -0.00000 -0.00000 0.00000 0.00035 0.00003 0.00002 0.00004 -0.00024 -0.00003 0.00010 0.00945 -0.00049 -0.00014 0.00005 0.04332 -0.00242 0.00136 0.00106 0.00658 -0.00419 0.00116 0.00132 0.00658 0.09119 -0.00517 -0.00488 0.00013 0.36703 -0.06678 0.09431 0.32361 1.25234 0.11446 0.00957 9.83652 -1.94560 -0.25536 -0.01703 -0.00723 -0.00422 0.02085 0.39867 0.11435 0.09864 0.17364 -0.27003 -0.14028 0.45616 10.62760 -2.20159 -0.61118 0.22398 13.99538 -2.71760 6.06819 4.75045 29.42376 -4.71525 5.18062 5.89007 29.39804 102.51142 -23.09223 -21.80966 0.56289 0.13097 -0.02383 0.03365 0.11547 0.44687 0.04084 0.00341 3.50992 -0.69424 -0.09112 -0.00608 -0.00258 -0.00151 0.00744 0.14225 0.04080 0.03520 0.06196 -0.09636 -0.05005 0.16277 3.79219 -0.78558 -0.21808 0.07992 4.99390 -0.96971 2.16528 1.69508 10.49913 -1.68252 1.84857 2.10172 10.48995 36.57862 -8.23988 -7.78223 0.20085 0.12243 -0.02228 0.03146 0.10795 0.41774 0.03818 0.00319 3.28111 -0.64898 -0.08518 -0.00568 -0.00241 -0.00141 0.00696 0.13298 0.03814 0.03290 0.05792 -0.09007 -0.04679 0.15216 3.54499 -0.73437 -0.20387 0.07471 4.66836 -0.90650 2.02413 1.58458 9.81471 -1.57284 1.72807 1.96471 9.80613 34.19413 -7.70274 -7.27492 0.18776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.001288 0.000563 0.000382 0.003230 0.002407 0.000867 0.001296 0.019624 0.014403 0.001625 0.001217 0.000815 0.001533 0.001084 0.004395 0.004988 0.002089 0.002778 0.002244 0.001435 0.001000 0.007941 0.008589 -0.000121 0.002485 0.739021 -0.011436 -0.004635 -0.002785 -0.005827 -0.011432 -0.004055 -0.005750 -0.004971 0.766021 -0.001799 -0.002568 0.000713 -0.000001 0.000265 -0.000016 -0.001348 -0.001251 -0.000393 -0.000617 -0.009228 -0.002702 0.000134 -0.000622 -0.000413 -0.000749 -0.000666 -0.002330 -0.002284 -0.001196 -0.003051 -0.001964 -0.001654 -0.000999 -0.009975 -0.009485 -0.002455 -0.001321 -0.384049 -0.007525 -0.003430 -0.006015 -0.005129 0.020086 0.010047 0.009011 0.010013 -0.405279 -0.044815 0.045319 0.001124 -0.001287 -0.000828 -0.000366 -0.001882 -0.001156 -0.000473 -0.000679 -0.010396 -0.011702 -0.001759 -0.000595 -0.000402 -0.000785 -0.000419 -0.002065 -0.002704 -0.000892 0.000273 -0.000281 0.000220 -0.000001 0.002034 0.000896 0.002576 -0.001164 -0.354973 0.018961 0.008064 0.008800 0.010956 -0.008654 -0.005992 -0.003261 -0.005042 -0.360742 0.046614 -0.042751 -0.001837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.001309 0.001171 0.000929 0.001880 0.000436 0.000539 0.000656 0.006337 0.012975 0.002559 -0.000038 -0.000008 -0.000367 -0.000110 0.000578 -0.002132 -0.000013 0.000076 0.000415 0.001846 0.000496 0.000788 -0.005522 -0.001026 -0.002113 0.068233 -0.002335 0.001568 -0.000862 -0.000571 -0.002293 -0.005135 -0.002629 0.003508 0.100121 0.009164 0.011781 0.002392 -0.000805 -0.000030 -0.000651 -0.001240 -0.000770 -0.000447 0.000126 0.006080 0.002206 0.001444 -0.000360 -0.000166 -0.000150 -0.000602 0.002101 0.001404 0.001194 0.004006 -0.001973 -0.003234 -0.001651 -0.014947 -0.015185 -0.002561 -0.001882 -0.194618 0.008169 0.005088 0.006320 -0.002082 0.003748 0.000289 -0.000430 0.000109 -0.249449 -0.002740 -0.011288 -0.000701 -0.000527 -0.000080 -0.000581 -0.000255 -0.000020 -0.000210 0.000054 0.000974 0.000267 0.001640 0.000108 0.000007 0.000025 0.000063 -0.000294 -0.000306 -0.000117 -0.000088 -0.001412 -0.002058 -0.000449 -0.000817 0.003499 0.001580 0.000284 -0.014411 0.004619 0.007031 -0.002902 -0.001760 0.004312 -0.002363 0.007462 -0.002261 -0.018300 0.026651 0.026049 -0.001039 0.201 0.1597 0.9665 -0.536 0.8438 -0.028 0.82 0.5124 -0.2552 -0.0015 -8.0E-4 0.0024 -0.264 -0.14 0.403 -0.094 -0.05 0.144 -0.088 -0.047 0.135 1 B 11 -0.2664 0.3444 0.9003 -0.6057 0.6667 -0.4343 0.7498 0.661 -0.031 -8.0E-4 -7.0E-4 0.0016 -0.453 -0.399 0.852 -0.162 -0.142 0.304 -0.151 -0.133 0.284 2 H 1 -0.2285 0.7373 0.6357 0.6746 -0.3509 0.6494 0.7019 0.5772 -0.4172 -8.0E-4 -7.0E-4 0.0015 -0.429 -0.389 0.818 -0.153 -0.139 0.292 -0.143 -0.13 0.273 3 H 1 0.3481 -0.4911 0.7986 -0.1594 0.8084 0.5666 0.9238 0.3245 -0.2031 -0.0023 -0.0019 0.0042 -0.087 -0.073 0.161 -0.031 -0.026 0.057 -0.029 -0.024 0.054 4 N 14 0.2221 -0.6608 0.7169 0.0522 0.7423 0.668 0.9736 0.111 -0.1994 -0.0014 -0.0012 0.0026 -0.185 -0.166 0.351 -0.066 -0.059 0.125 -0.062 -0.055 0.117 5 C 13 0.0016 0.6359 0.7718 -0.4401 0.6934 -0.5705 0.8979 0.3388 -0.2809 -6.0E-4 -6.0E-4 0.0012 -0.345 -0.3 0.646 -0.123 -0.107 0.23 -0.115 -0.1 0.215 6 H 1 -0.2884 0.9515 -0.1073 -0.091 0.0843 0.9923 0.9532 0.296 0.0623 -8.0E-4 -7.0E-4 0.0015 -0.438 -0.366 0.805 -0.156 -0.131 0.287 -0.146 -0.122 0.268 7 H 1 -0.2287 0.2178 0.9488 -0.1495 0.9552 -0.2553 0.962 0.2002 0.1859 -0.0116 -0.0105 0.0221 -1.562 -1.406 2.968 -0.557 -0.502 1.059 -0.521 -0.469 0.99 8 C 13 -0.2023 0.2524 0.9462 -0.4308 0.8448 -0.3174 0.8795 0.4718 0.0622 -0.0121 -0.0094 0.0215 -6.457 -5.025 11.482 -2.304 -1.793 4.097 -2.154 -1.676 3.83 9 H 1 0.0142 -0.5096 0.8603 0.6735 -0.631 -0.3849 0.739 0.5849 0.3343 -0.0027 -0.0016 0.0043 -1.444 -0.852 2.296 -0.515 -0.304 0.819 -0.482 -0.284 0.766 10 H 1 0.1279 -0.6336 0.763 0.1433 0.7731 0.6179 0.9814 -0.0303 -0.1897 -7.0E-4 -5.0E-4 0.0013 -0.1 -0.073 0.173 -0.036 -0.026 0.062 -0.033 -0.024 0.058 11 C 13 0.1203 -0.3822 0.9162 0.057 0.9241 0.3779 0.9911 -0.0068 -0.1329 -4.0E-4 -4.0E-4 8.0E-4 -0.228 -0.219 0.447 -0.081 -0.078 0.159 -0.076 -0.073 0.149 12 H 1 0.1451 0.9802 -0.1347 0.0831 0.1236 0.9888 0.9859 -0.1547 -0.0636 -8.0E-4 -8.0E-4 0.0016 -0.43 -0.424 0.854 -0.154 -0.151 0.305 -0.144 -0.141 0.285 13 H 1 -0.0748 0.9188 -0.3877 0.3289 0.3897 0.8602 0.9414 -0.0632 -0.3313 -7.0E-4 -6.0E-4 0.0013 -0.364 -0.331 0.695 -0.13 -0.118 0.248 -0.122 -0.11 0.232 14 H 1 -0.2654 0.5708 0.777 0.1104 0.8186 -0.5637 0.9578 0.0638 0.2802 -0.003 -0.002 0.005 -0.402 -0.275 0.677 -0.144 -0.098 0.242 -0.134 -0.092 0.226 15 C 13 -0.2696 -0.4466 0.8532 0.1451 0.857 0.4944 0.952 -0.2571 0.1663 -0.003 -0.0028 0.0058 -1.594 -1.505 3.099 -0.569 -0.537 1.106 -0.532 -0.502 1.034 16 H 1 -0.2784 0.5112 0.8132 0.1808 0.8594 -0.4783 0.9433 -0.0138 0.3317 -0.0014 -0.0011 0.0025 -0.733 -0.605 1.339 -0.262 -0.216 0.478 -0.245 -0.202 0.447 17 H 1 -0.1612 0.9626 0.2176 -0.57 -0.2708 0.7758 0.8057 0.001 0.5923 -0.0031 -0.0026 0.0057 -1.645 -1.408 3.054 -0.587 -0.502 1.09 -0.549 -0.47 1.019 18 H 1 0.1507 0.8141 0.5609 0.5211 -0.5476 0.6547 0.8401 0.1937 -0.5067 -0.0029 -7.0E-4 0.0035 -0.384 -0.09 0.474 -0.137 -0.032 0.169 -0.128 -0.03 0.158 19 C 13 0.1385 0.7661 0.6276 0.6986 -0.5248 0.4864 0.702 0.371 -0.6079 -0.003 -0.0022 0.0052 -1.604 -1.176 2.78 -0.572 -0.42 0.992 -0.535 -0.392 0.927 20 H 1 0.465 0.44 0.7682 -0.4079 0.8766 -0.2552 0.7857 0.1947 -0.5872 -0.0013 -0.0011 0.0024 -0.671 -0.586 1.258 -0.24 -0.209 0.449 -0.224 -0.196 0.419 21 H 1 0.5672 0.4102 0.7141 -0.2869 0.9112 -0.2955 0.772 0.0373 -0.6346 -0.0103 -0.01 0.0203 -1.383 -1.336 2.719 -0.494 -0.477 0.97 -0.461 -0.446 0.907 22 C 13 0.5562 0.6694 0.4924 -0.3 0.7143 -0.6323 0.775 -0.2039 -0.5982 -0.0115 -0.0103 0.0218 -6.136 -5.476 11.611 -2.189 -1.954 4.143 -2.047 -1.826 3.873 23 H 1 0.1727 0.9654 -0.1956 0.8477 -0.0445 0.5286 -0.5015 0.2571 0.826 -0.003 -0.0017 0.0046 -1.579 -0.888 2.466 -0.563 -0.317 0.88 -0.527 -0.296 0.823 24 H 1 0.4866 0.7097 0.5094 0.0533 -0.6061 0.7936 0.872 -0.3591 -0.3327 -0.0026 -0.0015 0.0041 -1.369 -0.804 2.173 -0.489 -0.287 0.775 -0.457 -0.268 0.725 25 H 1 0.0837 0.683 0.7256 -0.1595 0.728 -0.6668 0.9836 0.0599 -0.1699 -0.391 -0.3858 0.7768 -15.08 -14.88 29.959 -5.381 -5.309 10.69 -5.03 -4.963 9.993 26 N 14 0.864 0.428 -0.2652 -0.4484 0.8937 -0.0183 0.2292 0.1347 0.964 -0.0151 -0.0064 0.0215 -2.026 -0.865 2.892 -0.723 -0.309 1.032 -0.676 -0.289 0.965 27 C 13 0.5467 0.6775 -0.4921 0.7866 -0.617 0.0244 0.2871 0.4004 0.8702 -0.0073 -0.0057 0.013 -3.879 -3.045 6.924 -1.384 -1.087 2.471 -1.294 -1.016 2.31 28 H 1 -0.2384 0.9321 0.2727 0.8876 0.3231 -0.3282 0.394 -0.1638 0.9044 -0.0066 -0.0054 0.0121 -3.545 -2.9 6.445 -1.265 -1.035 2.3 -1.182 -0.967 2.15 29 H 1 0.8392 0.5221 0.1522 -0.5313 0.8469 0.0244 -0.1162 -0.1013 0.988 -0.0066 -0.0048 0.0114 -3.5 -2.573 6.073 -1.249 -0.918 2.167 -1.168 -0.858 2.026 30 H 1 0.795 0.1263 -0.5933 0.6042 -0.0773 0.7931 -0.0543 0.989 0.1378 -0.0146 -0.0062 0.0208 -1.958 -0.835 2.793 -0.699 -0.298 0.997 -0.653 -0.278 0.932 31 C 13 0.4264 0.2556 0.8677 0.852 0.2087 -0.4802 -0.3038 0.944 -0.1287 -0.0065 -0.0055 0.012 -3.492 -2.922 6.414 -1.246 -1.043 2.289 -1.165 -0.975 2.14 32 H 1 -0.5311 -0.4229 0.7342 0.8362 -0.1222 0.5346 -0.1363 0.8979 0.4185 -0.0072 -0.0056 0.0129 -3.867 -3.009 6.877 -1.38 -1.074 2.454 -1.29 -1.004 2.294 33 H 1 0.7798 -0.2492 -0.5743 0.5896 -0.0162 0.8076 0.2106 0.9683 -0.1343 -0.0062 -0.0049 0.0111 -3.293 -2.624 5.917 -1.175 -0.936 2.111 -1.099 -0.875 1.974 34 H 1 -0.2016 0.716 -0.6683 0.0925 0.6932 0.7148 0.9751 0.0823 -0.206 -0.4164 -0.4108 0.8272 -55.876 -55.123 110.999 -19.938 -19.669 39.607 -18.638 -18.387 37.025 35 C 13 -0.1809 0.9493 -0.257 0.9835 0.1759 -0.0427 -0.0047 0.2604 0.9655 -0.0538 -0.0 0.0538 -28.692 -0.022 28.714 -10.238 -0.008 10.246 -9.571 -0.007 9.578 36 H 1 0.2669 -0.2746 0.9238 0.9516 -0.0763 -0.2976 0.1522 0.9585 0.241 -0.0538 0.0 0.0537 -28.682 0.009 28.672 -10.234 0.003 10.231 -9.567 0.003 9.564 37 H 1 PT6680.200S 2024-07-12T03:27:32.000 -14.49855 -14.46274 -10.32443 -10.32403 -10.31890 -10.31665 -10.30894 -10.29320 -10.28996 -10.28588 -10.28461 -6.77134 -1.06087 -1.05183 -0.87551 -0.87320 -0.84059 -0.82025 -0.80728 -0.74301 -0.74092 -0.68105 -0.66760 -0.62323 -0.59165 -0.59073 -0.57622 -0.57097 -0.55802 -0.52411 -0.51656 -0.51621 -0.50155 -0.49218 -0.49184 -0.48361 -0.47566 -0.47335 -0.46642 -0.46267 -0.46083 -0.45874 -0.43681 -0.42106 -0.42033 -0.39106 -0.38175 -0.34670 -0.34637 -0.22294 0.09553 0.11143 0.12124 0.12318 0.13834 0.14440 0.14884 0.15412 0.15670 0.16255 0.16464 0.16735 0.17536 0.17808 0.18187 0.18700 0.19444 0.19471 0.20655 0.21090 0.21229 0.21810 0.21966 0.22758 0.23291 0.23915 0.24270 0.24592 0.25061 0.25418 0.25691 0.26408 0.26984 0.27135 0.27731 0.28626 0.30383 0.31033 0.31795 0.31965 0.32580 0.33014 0.34456 0.35429 0.35569 0.36631 0.37179 0.38433 0.38597 0.39323 0.39590 0.40716 0.41226 0.41536 0.42240 0.43109 0.43801 0.44152 0.45386 0.45607 0.46101 0.47167 0.47821 0.48114 0.48293 0.48661 0.48957 0.49626 0.50456 0.50728 0.50869 0.52159 0.52373 0.52687 0.53178 0.54012 0.54284 0.54739 0.54963 0.55922 0.56044 0.56913 0.57167 0.57554 0.57921 0.58357 0.58597 0.59099 0.59289 0.59576 0.60248 0.60811 0.61705 0.62765 0.63328 0.64669 0.65398 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1.61445 1.62014 1.62842 1.63613 1.63970 1.64677 1.65525 1.67378 1.67426 1.68603 1.68869 1.69881 1.71622 1.72251 1.73070 1.73667 1.74745 1.74932 1.76614 1.79186 1.79441 1.80732 1.80942 1.82135 1.83557 1.84168 1.85198 1.87220 1.88545 1.90366 1.91344 1.91613 1.92330 1.94057 1.95061 1.96471 1.97648 1.99171 1.99436 2.02071 2.05365 2.07048 2.08943 2.09469 2.11186 2.13270 2.14258 2.14714 2.15972 2.18945 2.20911 2.22026 2.23227 2.24636 2.25223 2.27015 2.28001 2.30438 2.31328 2.31704 2.33029 2.35512 2.36321 2.37676 2.38741 2.41512 2.42057 2.44180 2.45000 2.46232 2.48720 2.49269 2.54630 2.54753 2.55716 2.57419 2.59015 2.60685 2.60822 2.61981 2.62664 2.64207 2.64900 2.65281 2.67692 2.69228 2.70710 2.71213 2.71905 2.72276 2.74348 2.75226 2.75579 2.76249 2.77671 2.78479 2.79116 2.80232 2.81240 2.82543 2.84838 2.85520 2.86526 2.86930 2.87528 2.88557 2.88969 2.89784 2.90150 2.90641 2.90957 2.91842 2.92266 2.93267 2.93510 2.94055 2.94965 2.96485 2.96997 2.98549 2.99316 2.99356 3.00626 3.01165 3.01853 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5.24274 5.26039 5.27233 5.27693 5.29994 5.31459 5.32029 5.33685 5.36298 5.38003 5.38462 5.38917 5.39100 5.40265 5.41620 5.41983 5.42558 5.44075 5.44282 5.45300 5.45327 5.45841 5.47460 5.47800 5.49181 5.50147 5.50823 5.51177 5.51808 5.52487 5.53832 5.56170 5.56901 5.57313 5.57574 5.59584 5.59879 5.60886 5.61995 5.62325 5.63308 5.65247 5.66006 5.68950 5.69029 5.70186 5.71653 5.72572 5.74119 5.74835 5.76203 5.77107 5.77557 5.80123 5.80701 5.81921 5.84048 5.85755 5.86502 5.88460 5.90258 5.91776 5.93561 5.97646 5.99028 6.02485 6.05680 6.08583 6.14980 6.18709 6.26393 6.27936 6.41553 16.06810 23.48774 23.55769 23.58174 23.67887 23.69772 23.72971 23.74992 23.75380 23.84827 33.00669 33.13122 2-A. -0.2015 -4.0638 0.1161 4.0705 -76.0892 -96.1327 -79.9033 -7.6608 3.4482 4.0486 7.9525 -12.0910 4.1384 -7.6608 3.4482 4.0486 10.3368 -56.9649 6.3762 -25.6993 -2.7124 -10.4946 -6.6706 -9.1064 5.7459 -0.7011 -2714.5999 -943.0833 -670.5775 -69.6992 60.5295 -69.2213 24.5089 2.4374 23.2635 -614.8711 -562.0852 -268.4348 17.7419 11.5214 -14.6328 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-492.9391626 S2=0.754629 S2-1=0. 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