Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 9-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 55 56 300 (5D, 7F) def2SVP 93 93 C1[X(C10H18BN4)] C1[X(C10H18BN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 186.9448 0 2 AuxInfo=1/0/N:15,11,13,1,2,9,10,7,3,5,8;20,24,25,21/E:(2,3)(4,5)(6,7)(9,10);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3NHNHB4NC3C3C3HC3HC3HHHHC3NHHCCHHHHHHHH/rB:s1;s1;s3;s2;s5;s3s5;s7;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s7;;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s2;s1;/rC:-.6062,1.8036,-1.0321;-.9032,.5688,-1.4857;.0488,1.7438,.2154;-.2356,2.4201,.9126;-.4855,-.4323,-.5897;-1.172,-1.1638,-.4039;.2313,.2798,.521;1.9105,-.0385,.2582;2.8232,.8745,.5901;2.2875,-1.2185,-.2337;4.1839,.6257,.4653;2.4135,1.8274,.934;3.6282,-1.5484,-.3899;1.462,-1.8734,-.5246;4.5938,-.6109,-.0298;4.906,1.394,.7441;3.9051,-2.5219,-.7962;5.6562,-.8382,-.1421;.0855,-.1086,1.6747;-3.2537,-1.8362,.3444;-3.8316,-.5889,.4654;-2.8279,-2.2586,1.2589;-3.726,-2.5204,-.3661;-4.4432,.0083,-.6966;-3.271,.3482,1.4108;-4.9398,-.7663,-1.2982;-5.2049,.7411,-.3854;-3.7023,.5309,-1.3315;-4.0404,1.0753,1.7163;-2.9273,-.1881,2.3061;-2.4099,.9002,.9907;-1.3598,.3225,-2.4462;-.7691,2.7498,-1.5507; /usr/local/CompChem/Gaussian/g16/g16 Output=73_p_TMA.log chk=73_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 12 12 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 1 12 14 1 1 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 1 0 2 1 1 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 3 3 5 5 6 7 7 8 8 9 9 10 10 11 11 13 13 15 20 20 20 21 21 24 24 24 25 25 25 2 3 33 5 32 4 7 6 7 20 8 19 9 10 11 12 13 14 15 16 15 17 18 21 22 23 24 25 26 27 28 29 30 31 1.3487 1.4102 1.0912 1.4069 1.0916 1.0121 1.5066 1.0203 1.5016 2.312 1.7292 1.226 1.3329 1.3329 1.3889 1.0927 1.3894 1.0932 1.3937 1.0907 1.3932 1.0907 1.0921 1.38 1.0936 1.0936 1.4426 1.4443 1.0993 1.1017 1.1069 1.1018 1.0988 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 4 2 2 6 5 3 3 3 5 5 8 7 7 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 6 6 6 21 21 22 20 20 24 21 21 21 26 26 27 21 21 21 29 29 30 1 1 1 2 2 2 3 3 3 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 20 20 20 20 20 20 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 3 33 33 5 32 32 4 7 7 6 7 7 20 5 8 19 8 19 19 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 21 22 23 22 23 23 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.1592 126.9534 121.7743 111.8326 126.487 121.6003 116.7777 106.0783 122.9322 115.2433 105.9861 121.7687 150.8424 104.6493 105.4082 118.9667 105.301 119.279 101.5488 120.0665 119.5856 120.3065 121.7166 114.7701 123.4898 121.6407 114.5186 123.8148 118.6271 119.9652 121.4054 118.6851 119.9186 121.3939 119.0081 120.4832 120.5064 98.1975 91.8587 111.1354 116.0262 116.1993 118.024 118.7585 118.7686 115.0346 109.9127 109.9341 111.9406 108.1144 108.7334 108.1077 109.7951 109.7597 112.1743 108.3374 108.6428 108.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 33 33 2 2 33 33 1 1 32 32 1 1 1 4 4 4 2 7 2 2 2 6 6 6 5 5 5 3 3 5 5 19 19 7 7 10 10 7 7 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 6 6 22 22 23 23 20 20 20 25 25 25 20 20 20 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 3 3 5 5 5 5 7 7 7 7 7 7 6 6 7 7 7 7 7 7 20 20 20 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 5 32 5 32 4 7 4 7 6 7 6 7 5 8 19 5 8 19 20 20 3 8 19 3 8 19 21 22 23 9 10 9 10 9 10 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 24 25 24 25 24 25 26 27 28 26 27 28 29 30 31 29 30 31 0.3056 -176.4591 176.4615 -0.3033 -138.0371 3.1493 45.5761 -173.2375 134.1491 -3.6305 -48.9046 173.3157 -5.0847 105.7067 -141.3438 133.1022 -116.1063 -3.1568 -59.0531 71.4972 5.2417 -105.6271 141.3338 -129.1215 120.0097 6.9706 10.0503 -106.5792 132.3205 37.1279 -145.2051 147.4546 -34.8784 -87.5564 90.1105 176.2673 -5.4386 -1.3826 176.9115 -176.2537 5.5289 1.4075 -176.8099 0.4543 179.9185 -177.6883 1.7758 -0.5044 -179.9495 177.5434 -1.9016 0.4359 179.8923 -179.0202 0.4362 -0.4119 -179.8682 179.0247 -0.4316 85.5054 -62.9238 -178.363 33.2077 -32.9771 178.5936 36.8545 155.745 -84.0882 -173.5775 -54.687 65.4798 -155.456 -36.4707 83.642 54.9792 173.9645 -65.9228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 300 A 501 315 960.5949703171 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 103 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00074 0.00192 0.00355 0.00416 0.00513 0.00643 0.00749 0.00899 0.01079 0.01305 0.01517 0.01720 0.01816 0.01864 0.02046 0.02167 0.02187 0.02288 0.02300 0.02327 0.02435 0.02590 0.02755 0.02958 0.03078 0.03534 0.04210 0.04332 0.05027 0.07346 0.07382 0.07601 0.07658 0.08429 0.09946 0.10960 0.11710 0.12411 0.13958 0.14855 0.15154 0.15310 0.15879 0.15946 0.15981 0.16022 0.16028 0.16044 0.16078 0.16145 0.16294 0.16694 0.16949 0.19262 0.19842 0.22115 0.22423 0.22665 0.22823 0.23118 0.23689 0.31182 0.32480 0.33294 0.33488 0.33499 0.33639 0.33764 0.33826 0.34375 0.34414 0.34573 0.34648 0.34689 0.34724 0.34786 0.34848 0.35564 0.37637 0.39132 0.39546 0.40905 0.45036 0.45435 0.46513 0.47145 0.48232 0.50093 0.54366 0.55337 0.59253 0.62092 -4.42954197e-09 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 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 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 2.56421 2.62546 2.05500 2.62623 2.05571 1.90704 2.70002 1.92781 2.69593 4.19417 7.70606 2.27117 2.51576 2.51889 2.63561 2.07101 2.63323 2.07061 2.62859 2.06133 2.63269 2.06223 2.06338 2.60659 2.06669 2.06691 2.72906 2.72851 2.07741 2.07999 2.09202 2.07973 2.07720 2.09199 1.89784 2.24707 2.13826 1.90236 2.24542 2.13540 2.12053 1.90246 2.25514 2.11105 1.90060 2.26989 2.70852 1.82147 0.91851 2.22970 2.07207 2.23196 1.67976 1.38272 1.17460 2.05223 2.15776 2.03146 2.09391 2.15505 2.03194 2.09617 2.06541 2.10016 2.11737 2.06739 2.09949 2.11615 2.06839 2.10720 2.10757 1.60717 1.82837 1.82517 2.02731 2.02698 2.05609 2.07018 2.06717 2.01629 1.91572 1.91839 1.95794 1.88716 1.89178 1.89125 1.91888 1.91689 1.95649 1.88833 1.89034 1.89136 -0.00696 3.13123 3.12961 -0.01538 3.05280 0.00972 -0.08415 -3.12723 3.08737 0.00156 -0.05108 -3.13689 -0.00840 2.00535 -3.13872 -3.04155 -1.02780 0.11132 -1.36621 1.70641 0.00421 -0.95498 3.13450 -3.07488 2.24912 0.05542 -0.37679 -2.43207 1.67757 -1.30997 2.77066 0.19817 -2.00438 2.63891 0.43636 -0.98648 2.14397 0.01072 3.14117 1.09792 -2.03613 -0.00923 3.13990 0.00045 3.11847 -3.12962 -0.01160 -0.00333 -3.12655 3.13046 0.00724 -0.01314 3.12052 -3.13092 0.00274 0.01448 -3.11917 3.13752 0.00386 1.29623 -1.29756 -3.10952 0.57988 -0.57753 3.11187 0.68704 2.76053 -1.41722 -2.98683 -0.91335 1.19209 -2.77679 -0.70086 1.40273 0.89611 2.97205 -1.20755 0.00000 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2.09198 1.89785 2.24707 2.13825 1.90235 2.24546 2.13537 2.12049 1.90247 2.25516 2.11103 1.90060 2.26992 2.70860 1.82146 0.91847 2.22970 2.07227 2.23196 1.67964 1.38266 1.17472 2.05226 2.15775 2.03147 2.09391 2.15504 2.03194 2.09618 2.06540 2.10016 2.11737 2.06740 2.09950 2.11614 2.06839 2.10720 2.10756 1.60705 1.82858 1.82519 2.02730 2.02696 2.05604 2.07018 2.06718 2.01629 1.91571 1.91838 1.95793 1.88716 1.89179 1.89126 1.91887 1.91688 1.95649 1.88833 1.89035 1.89136 -0.00696 3.13123 3.12964 -0.01535 3.05266 0.00975 -0.08432 -3.12722 3.08748 0.00153 -0.05097 -3.13692 -0.00846 2.00555 -3.13877 -3.04140 -1.02740 0.11147 -1.36690 1.70589 0.00426 -0.95488 3.13455 -3.07498 2.24907 0.05531 -0.37633 -2.43160 1.67798 -1.30981 2.77083 0.19815 -2.00440 2.63894 0.43639 -0.98657 2.14388 0.01074 3.14118 1.09787 -2.03614 -0.00929 3.13988 0.00048 3.11846 -3.12959 -0.01161 -0.00328 -3.12650 3.13047 0.00725 -0.01316 3.12049 -3.13090 0.00275 0.01447 -3.11918 3.13751 0.00385 1.29616 -1.29762 -3.10942 0.57999 -0.57755 3.11185 0.68710 2.76058 -1.41717 -2.98677 -0.91329 1.19215 -2.77675 -0.70083 1.40276 0.89616 2.97209 -1.20751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000876 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.628835e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 5 5 6 7 7 8 8 9 9 10 10 11 11 13 13 15 20 20 20 21 21 24 24 24 25 25 25 2 3 33 5 32 4 7 6 7 20 8 19 9 10 11 12 13 14 15 16 15 17 18 21 22 23 24 25 26 27 28 29 30 31 1.3569 1.3893 1.0875 1.3897 1.0878 1.0092 1.4288 1.0202 1.4266 2.2195 4.0779 1.2018 1.3313 1.3329 1.3947 1.0959 1.3934 1.0957 1.391 1.0908 1.3932 1.0913 1.0919 1.3793 1.0936 1.0938 1.4442 1.4439 1.0993 1.1007 1.107 1.1005 1.0992 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 4 2 2 6 5 3 3 3 5 5 8 7 7 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 6 6 6 21 21 22 20 20 24 21 21 21 26 26 27 21 21 21 29 29 30 1 1 1 2 2 2 3 3 3 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 20 20 20 20 20 20 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 3 33 33 5 32 32 4 7 7 6 7 7 20 5 8 19 8 19 19 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 21 22 23 22 23 23 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 108.7384 128.7477 122.5133 108.997 128.6531 122.3496 121.4973 109.0031 129.21 120.9542 108.8962 130.0551 155.1867 104.3625 52.6265 127.7522 118.7208 127.8818 96.2431 79.224 67.2996 117.5844 123.6305 116.3942 119.9722 123.4753 116.4218 120.1015 118.3393 120.3303 121.3162 118.453 120.292 121.2465 118.5101 120.7337 120.7546 92.0843 104.7579 104.5744 116.1562 116.1376 117.8053 118.6128 118.4401 115.525 109.7626 109.9157 112.1815 108.1265 108.3908 108.3608 109.9437 109.8298 112.0988 108.1933 108.3086 108.3667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 33 33 2 2 33 33 1 1 32 32 1 1 1 4 4 4 2 7 2 2 2 6 6 6 5 5 5 3 3 5 5 19 19 7 7 10 10 7 7 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 6 6 22 22 23 23 20 20 20 25 25 25 20 20 20 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 3 3 5 5 5 5 7 7 7 7 7 7 6 6 7 7 7 7 7 7 20 20 20 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 5 32 5 32 4 7 4 7 6 7 6 7 5 8 19 5 8 19 20 20 3 8 19 3 8 19 21 22 23 9 10 9 10 9 10 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 24 25 24 25 24 25 26 27 28 26 27 28 29 30 31 29 30 -0.3986 179.4065 179.3136 -0.8814 174.9125 0.5568 -4.8212 -179.1769 176.8932 0.0894 -2.9266 -179.7304 -0.4815 114.898 -179.8353 -174.2681 -58.8886 6.3781 -78.2782 97.77 0.241 -54.7163 179.5937 -176.1775 128.8652 3.1752 -21.5887 -139.3472 96.1176 -75.0559 158.7471 11.3543 -114.8427 151.1987 25.0017 -56.521 122.8404 0.6144 179.9759 62.9063 -116.6618 -0.5291 179.9028 0.0257 178.6752 -179.314 -0.6646 -0.191 -179.1381 179.3619 0.4148 -0.7528 178.7926 -179.3883 0.1571 0.8298 -178.7155 179.7664 0.2211 74.2682 -74.3445 -178.1625 33.2248 -33.09 178.2973 39.3644 158.1665 -81.2009 -171.1329 -52.3309 68.3018 -159.0986 -40.1562 80.3704 51.3436 170.2859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0241218952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9448 AuxInfo=1/0/N:15,11,13,1,2,9,10,7,3,5,8;20,24,25,21/E:(2,3)(4,5)(6,7)(9,10);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3NHNHB4NC3C3C3HC3HC3HHHHC3NHHCCHHHHHHHH/rB:s1;s1;s3;s2;s5;s3s5;s7;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s7;;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s2;s1;/rC:-.6062,1.8037,-1.0321;-.9032,.5688,-1.4857;.0488,1.7438,.2154;-.2356,2.4201,.9126;-.4855,-.4323,-.5897;-1.172,-1.1638,-.4039;.2313,.2798,.521;1.9105,-.0385,.2582;2.8232,.8745,.5901;2.2875,-1.2185,-.2337;4.1839,.6257,.4653;2.4135,1.8274,.934;3.6281,-1.5484,-.3899;1.462,-1.8734,-.5246;4.5939,-.6109,-.0298;4.906,1.394,.7441;3.9051,-2.5219,-.7962;5.6562,-.8382,-.1421;.0855,-.1086,1.6747;-3.2537,-1.8362,.3444;-3.8316,-.5889,.4654;-2.8279,-2.2586,1.2589;-3.7261,-2.5204,-.3661;-4.4432,.0083,-.6966;-3.271,.3482,1.4108;-4.9399,-.7663,-1.2982;-5.2049,.7411,-.3854;-3.7023,.5308,-1.3315;-4.0404,1.0753,1.7163;-2.9273,-.1881,2.3061;-2.4099,.9002,.9906;-1.3598,.3225,-2.4462;-.7691,2.7498,-1.5507; 0.000000 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7.672703 9.080751 6.916218 7.962559 6.906276 7.955847 6.590006 6.564335 4.086641 2.596567 2.090405 2.339500 3.642457 3.372381 1.099209 4.161600 3.624938 3.827724 1.781818 0.000000 4.607901 4.037647 4.100832 4.801696 2.946173 2.708376 2.978134 6.996268 7.014670 6.484848 6.555376 7.676817 5.956423 6.781989 5.987866 6.900484 5.843688 5.895653 2.783927 2.905759 2.124366 3.153615 3.886877 2.822054 1.107034 3.828377 3.140341 2.752075 1.789461 1.789035 0.000000 2.206486 1.087835 3.294227 4.208651 2.175469 2.497355 3.327277 5.722658 4.879644 5.971813 4.212184 5.056472 5.495188 6.860081 4.577820 3.828154 6.097368 4.522170 4.452101 3.931304 4.192620 4.771932 3.758409 3.724649 5.011569 3.668923 4.673177 2.969447 5.725601 5.720324 4.630105 0.000000 1.087461 2.207019 2.176458 2.502839 3.297671 4.218535 3.330528 4.168282 3.507188 4.877293 3.699580 3.327951 5.074588 5.648496 4.529484 3.674106 5.943473 5.085532 4.454301 6.139622 6.049495 6.881765 6.257570 5.467376 6.367743 5.750564 6.119873 4.400259 6.908877 7.167044 5.599665 2.717051 0.000000 C10H18BN4(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 0 186.9448 AuxInfo=1/0/N:15,11,13,9,10,8;20,24,25,21;1,2,7,3,5/E:(2,3)(4,5);(2,3);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.3,2.3/rA:33nC3C3NHNHBN2C3C3C3HC3HC3HHHHC3NHHCCHHHHHHHH/rB:s1;s1;s3;s2;s5;s3s5;;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s7;;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s2;s1;/rC:.4013,1.9336,.3147;-.5259,1.482,-.5671;.684,.921,1.2229;1.4062,1.0246,1.9201;-.8506,.1687,-.2491;-1.5689,-.3351,-.7697;-.0933,-.2312,.8919;3.9666,.1332,.7749;3.6235,.8218,-.3115;3.5661,-1.1358,.8535;2.8639,.2916,-1.3542;3.9626,1.863,-.3557;2.8057,-1.764,-.1307;3.8603,-1.685,1.7548;2.4393,-1.0294,-1.2563;2.5953,.9115,-2.2106;2.494,-2.8025,-.0064;1.8262,-1.478,-2.0407;-.1131,-1.2923,1.4559;-3.6487,-.8792,-1.3214;-4.1402,-.4295,-.1137;-3.6257,-1.9639,-1.4588;-3.8732,-.2591,-2.194;-4.232,.9945,.1086;-3.905,-1.2293,1.0652;-4.5665,1.4936,-.812;-4.969,1.2039,.8988;-3.2619,1.4337,.4113;-4.6362,-.9709,1.8461;-4.0239,-2.2948,.8227;-2.8885,-1.0764,1.4762;-.9822,2.0084,-1.4026;.8839,2.9073,.3559; 1.2131286 0.2573910 0.2466444 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= 314 314 314 314 314 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 33 MxSgA2= 33. 1 0.7537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C N H N H B N C C C H C H C H H H H C N H H C C H H H H H H H H 13 13 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 1 13 14 1 1 13 13 1 1 1 1 1 1 1 1 0.00092 -0.00070 0.00099 -0.00005 0.02887 -0.00194 -0.00024 0.00128 0.00002 0.00005 -0.00000 -0.00000 -0.00003 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00002 0.18382 0.09493 -0.00521 -0.00508 -0.00514 -0.00705 0.00121 0.00125 0.00600 0.00148 0.00115 0.00636 0.00007 -0.00002 1.03749 -0.79173 0.31848 -0.22113 9.32878 -8.65397 -0.33874 0.41318 0.02491 0.05718 -0.00545 -0.00161 -0.03063 -0.00668 0.05658 0.01976 0.01025 -0.01008 0.09434 206.65240 30.67373 -23.29442 -22.69198 -5.78170 -7.92710 5.42641 5.59331 26.80096 6.62559 5.15859 28.41563 0.31674 -0.10086 0.37020 -0.28251 0.11364 -0.07890 3.32874 -3.08795 -0.12087 0.14743 0.00889 0.02040 -0.00194 -0.00058 -0.01093 -0.00238 0.02019 0.00705 0.00366 -0.00360 0.03366 73.73872 10.94515 -8.31203 -8.09706 -2.06305 -2.82859 1.93628 1.99583 9.56325 2.36418 1.84071 10.13940 0.11302 -0.03599 0.34607 -0.26409 0.10623 -0.07376 3.11175 -2.88665 -0.11299 0.13782 0.00831 0.01907 -0.00182 -0.00054 -0.01022 -0.00223 0.01887 0.00659 0.00342 -0.00336 0.03147 68.93182 10.23166 -7.77018 -7.56923 -1.92857 -2.64420 1.81005 1.86573 8.93984 2.21006 1.72072 9.47843 0.10565 -0.03364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.000492 -0.000641 0.003909 0.000031 0.032096 0.023339 0.002191 0.002710 0.000789 0.001804 0.000661 0.000656 0.000990 0.002819 0.000544 0.000398 0.000754 0.000439 0.002322 0.447489 0.428868 0.003511 -0.001353 -0.003259 -0.006761 0.001516 0.001385 -0.005544 -0.005807 -0.004788 -0.002742 -0.000774 -0.000357 0.000949 0.000815 -0.000359 0.001153 -0.007381 -0.004986 -0.001145 -0.001187 -0.000166 -0.001074 -0.000239 -0.000127 -0.000437 -0.001293 -0.000360 -0.000159 -0.000366 -0.000220 -0.001411 -0.349447 -0.334643 -0.035368 -0.009926 -0.002331 0.005962 -0.006087 0.001946 0.002653 0.006250 -0.002622 0.006832 -0.000735 0.001067 -0.001441 -0.000175 -0.003551 -0.001184 -0.024715 -0.018353 -0.001046 -0.001523 -0.000623 -0.000730 -0.000422 -0.000529 -0.000553 -0.001526 -0.000184 -0.000239 -0.000388 -0.000219 -0.000910 -0.098042 -0.094225 0.031856 0.011279 0.005591 0.000799 0.004572 -0.003331 0.002891 -0.000443 0.007410 -0.004090 0.001509 -0.000710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.001443 -0.002359 -0.004707 -0.001693 -0.040644 -0.023426 -0.002947 -0.000820 -0.000616 -0.000026 -0.000245 -0.000679 0.000041 0.000459 -0.000106 -0.000216 0.000180 -0.000037 -0.002003 -0.203225 -0.152596 0.007539 -0.035312 0.010827 -0.003519 0.003074 0.007383 0.002406 0.001040 -0.001908 -0.005574 -0.001592 -0.001051 0.001607 0.000787 0.001602 -0.000249 0.023890 0.013110 -0.000639 0.000477 -0.000086 0.000019 -0.000055 -0.000190 0.000090 0.000616 0.000062 -0.000048 0.000157 0.000027 -0.002374 0.496708 0.466963 -0.018094 -0.008300 -0.011987 -0.007100 -0.009140 -0.004273 -0.001827 0.001367 -0.004257 -0.001982 0.002283 0.000553 -0.000843 -0.003592 -0.000407 0.000757 -0.014066 -0.006282 0.001277 0.000277 -0.000173 0.000053 0.000058 0.000133 0.000039 0.000025 -0.000089 0.000019 0.000023 -0.000005 0.001078 -0.119197 -0.090134 -0.037842 0.039178 -0.008460 0.015608 -0.002742 -0.005290 -0.008185 0.008297 0.008074 0.004698 -0.002771 -0.000953 -0.4885 0.0095 0.8725 0.5778 0.7528 0.3153 -0.6539 0.6581 -0.3732 -0.0024 -5.0E-4 0.0029 -0.315 -0.069 0.384 -0.113 -0.024 0.137 -0.105 -0.023 0.128 1 C 13 0.3729 0.6897 0.6207 0.8428 0.0281 -0.5376 -0.3882 0.7236 -0.5708 -0.0037 -0.0012 0.0049 -0.496 -0.164 0.659 -0.177 -0.058 0.235 -0.165 -0.055 0.22 2 C 13 -0.406 -0.4178 0.8128 0.3702 0.7379 0.5642 0.8355 -0.53 0.1449 -0.0041 -0.003 0.0072 -0.16 -0.117 0.277 -0.057 -0.042 0.099 -0.053 -0.039 0.092 3 N 14 -0.3907 -0.4724 0.79 0.7284 0.3661 0.5792 -0.5629 0.8017 0.201 -0.0015 -0.001 0.0025 -0.807 -0.543 1.351 -0.288 -0.194 0.482 -0.269 -0.181 0.451 4 H 1 -0.5212 -0.4017 0.753 0.2634 0.7636 0.5896 0.8118 -0.5056 0.2922 -0.0337 -0.0323 0.066 -1.302 -1.244 2.546 -0.464 -0.444 0.908 -0.434 -0.415 0.849 5 N 14 -0.3163 -0.0859 0.9447 0.4265 0.8767 0.2225 0.8474 -0.4733 0.2407 -0.0222 -0.018 0.0401 -11.83 -9.591 21.421 -4.221 -3.422 7.644 -3.946 -3.199 7.145 6 H 1 0.4115 0.8311 -0.3742 0.3795 0.217 0.8994 0.8286 -0.5121 -0.2262 -0.0032 -0.001 0.0042 -0.544 -0.172 0.717 -0.194 -0.062 0.256 -0.182 -0.058 0.239 7 B 11 -0.1873 -0.576 0.7957 0.0967 0.7953 0.5984 0.9775 -0.189 0.0933 -0.0018 -0.0011 0.0029 -0.071 -0.042 0.112 -0.025 -0.015 0.04 -0.024 -0.014 0.037 8 N 14 0.2472 0.5029 0.8283 0.3641 0.744 -0.5603 0.898 -0.44 -8.0E-4 -8.0E-4 -3.0E-4 0.0011 -0.101 -0.045 0.146 -0.036 -0.016 0.052 -0.034 -0.015 0.049 9 C 13 0.01 0.9885 -0.1507 -0.006 0.1507 0.9886 0.9999 -0.009 0.0075 -0.0011 -7.0E-4 0.0018 -0.145 -0.097 0.242 -0.052 -0.035 0.086 -0.048 -0.032 0.081 10 C 13 -0.0179 -0.2969 0.9547 0.2549 0.922 0.2915 0.9668 -0.2486 -0.0591 -4.0E-4 -3.0E-4 7.0E-4 -0.059 -0.039 0.098 -0.021 -0.014 0.035 -0.02 -0.013 0.033 11 C 13 -0.0694 -0.3833 0.921 0.5119 0.7788 0.3626 0.8562 -0.4966 -0.1421 -6.0E-4 -5.0E-4 0.0011 -0.304 -0.273 0.577 -0.109 -0.097 0.206 -0.102 -0.091 0.193 12 H 1 -0.0486 -0.2691 0.9619 -0.0448 0.9627 0.267 0.9978 0.0301 0.0588 -6.0E-4 -4.0E-4 0.001 -0.076 -0.057 0.134 -0.027 -0.02 0.048 -0.025 -0.019 0.045 13 C 13 -0.1502 0.1381 0.979 -0.0862 0.9846 -0.1522 0.9849 0.1072 0.136 -0.0016 -0.0013 0.003 -0.863 -0.713 1.576 -0.308 -0.255 0.562 -0.288 -0.238 0.526 14 H 1 0.0817 0.932 0.3531 -0.1329 -0.3409 0.9306 0.9878 -0.123 0.096 -4.0E-4 -2.0E-4 6.0E-4 -0.054 -0.021 0.076 -0.019 -0.008 0.027 -0.018 -0.007 0.025 15 C 13 -0.0151 -0.2576 0.9661 0.3306 0.9106 0.2479 0.9436 -0.3232 -0.0714 -2.0E-4 -2.0E-4 5.0E-4 -0.13 -0.124 0.254 -0.046 -0.044 0.09 -0.043 -0.041 0.085 16 H 1 -0.1419 0.0544 0.9884 -0.1445 0.9867 -0.0751 0.9793 0.1535 0.1322 -4.0E-4 -4.0E-4 8.0E-4 -0.218 -0.21 0.429 -0.078 -0.075 0.153 -0.073 -0.07 0.143 17 H 1 0.0196 0.7987 0.6015 -0.0667 -0.5992 0.7978 0.9976 -0.0558 0.0415 -2.0E-4 -2.0E-4 4.0E-4 -0.12 -0.116 0.236 -0.043 -0.041 0.084 -0.04 -0.039 0.079 18 H 1 0.2599 0.9255 -0.2754 0.5038 0.1133 0.8564 0.8238 -0.3613 -0.4368 -0.0023 -0.0022 0.0045 -1.224 -1.155 2.379 -0.437 -0.412 0.849 -0.408 -0.385 0.794 19 H 1 0.2434 0.9698 -0.0176 -0.4799 0.1362 0.8667 0.8429 -0.2025 0.4986 -0.3983 -0.3918 0.7901 -53.446 -52.579 106.025 -19.071 -18.762 37.832 -17.828 -17.539 35.366 20 C 13 -0.4785 0.1494 0.8653 0.2164 0.9751 -0.0487 0.851 -0.1639 0.4989 -0.368 -0.364 0.732 -14.193 -14.039 28.231 -5.064 -5.009 10.074 -4.734 -4.683 9.417 21 N 14 0.0103 0.9113 0.4116 0.9371 -0.1524 0.314 -0.3489 -0.3825 0.8556 -0.0524 -0.0038 0.0562 -27.945 -2.015 29.96 -9.972 -0.719 10.691 -9.321 -0.672 9.994 22 H 1 0.4705 0.7774 -0.4174 0.7466 -0.0986 0.658 -0.4704 0.6212 0.6268 -0.0523 -0.004 0.0563 -27.922 -2.138 30.06 -9.963 -0.763 10.726 -9.314 -0.713 10.027 23 H 1 0.8006 -0.5445 0.25 0.2464 0.6796 0.6909 -0.5461 -0.4916 0.6783 -0.0144 -0.007 0.0214 -1.928 -0.94 2.868 -0.688 -0.335 1.023 -0.643 -0.314 0.957 24 C 13 0.4739 -0.4868 0.7338 0.8429 0.492 -0.2179 -0.255 0.7218 0.6435 -0.0141 -0.007 0.0211 -1.897 -0.937 2.834 -0.677 -0.334 1.011 -0.633 -0.312 0.945 25 C 13 -0.4805 0.86 -0.172 0.603 0.4664 0.6473 -0.6368 -0.2073 0.7426 -0.0073 -0.0059 0.0132 -3.872 -3.158 7.029 -1.382 -1.127 2.508 -1.292 -1.053 2.345 26 H 1 -0.1311 0.5994 0.7896 0.7697 -0.4404 0.4622 0.6248 0.6683 -0.4036 -0.0066 -0.0054 0.012 -3.541 -2.884 6.425 -1.264 -1.029 2.293 -1.181 -0.962 2.143 27 H 1 0.8841 -0.422 -0.2006 0.434 0.5827 0.6871 -0.1731 -0.6945 0.6984 -0.0063 -0.0052 0.0115 -3.349 -2.778 6.127 -1.195 -0.991 2.186 -1.117 -0.927 2.044 28 H 1 0.6758 0.3615 -0.6424 0.7314 -0.4366 0.5239 0.0911 0.8239 0.5594 -0.0066 -0.0054 0.012 -3.495 -2.907 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0.7536 6.279979902417e+02 -3.352073121315e+03 1.148958926504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145521488 LenY= 3145421822 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: 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AuxInfo=1/0/N:15,11,13,9,10,8;20,24,25,21;1,2,7,3,5/E:(2,3)(4,5);(2,3);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.3,2.3/rA:33nC3C3NHNHBN2C3C3C3HC3HC3HHHHC3NHHCCHHHHHHHH/rB:s1;s1;s3;s2;s5;s3s5;;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s7;;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s2;s1;/rC:.3756,1.9008,-.6809;-.3766,.9425,-1.2786;.5134,1.5851,.665;1.1018,2.1307,1.277;-.7293,-.0118,-.3318;-1.3376,-.7935,-.5761;-.1748,.3611,.9287;3.8369,1.0485,1.1787;3.676,.9911,-.1416;3.4504,-.0077,1.8941;3.1181,-.1016,-.805;3.9998,1.87,-.7106;2.8832,-1.1501,1.333;3.593,.0593,2.9784;2.7054,-1.1932,-.0481;2.9918,-.0825,-1.8883;2.5724,-1.98,1.9699;2.2456,-2.0611,-.525;-.2742,-.2159,1.9783;-3.2804,-1.776,-1.0072;-3.9818,-.7984,-.3327;-3.2156,-2.75,-.5141;-3.3605,-1.7607,-2.098;-4.1349,.4963,-.954;-3.9413,-.795,1.1106;-4.3129,.3727,-2.0317;-5.0014,1.0195,-.5216;-3.2397,1.1333,-.8186;-4.8012,-.2355,1.509;-3.9982,-1.8259,1.4877;-3.0143,-.3318,1.5001;-.6898,.8746,-2.3181;.8271,2.7858,-1.1229; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 1 12 14 1 1 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 1 0 2 1 1 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "73_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 1 1 1 2 2 3 3 5 5 6 7 7 8 8 9 9 10 10 11 11 13 13 15 20 20 20 21 21 24 24 24 25 25 25 2 3 33 5 32 4 7 6 7 20 8 19 9 10 11 12 13 14 15 16 15 17 18 21 22 23 24 25 26 27 28 29 30 31 1.3569 1.3893 1.0875 1.3897 1.0878 1.0092 1.4288 1.0202 1.4266 2.2195 4.0779 1.2018 1.3313 1.3329 1.3947 1.0959 1.3934 1.0957 1.391 1.0908 1.3932 1.0913 1.0919 1.3793 1.0936 1.0938 1.4442 1.4439 1.0993 1.1007 1.107 1.1005 1.0992 1.107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 4 2 2 6 5 3 3 3 5 5 8 7 7 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 6 6 6 21 21 22 20 20 24 21 21 21 26 26 27 21 21 21 29 29 30 1 1 1 2 2 2 3 3 3 5 5 5 6 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 33 33 2 2 33 33 1 1 32 32 1 1 1 4 4 4 2 7 2 2 2 6 6 6 5 5 5 3 3 5 5 19 19 7 7 10 10 7 7 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 6 6 22 22 23 23 20 20 20 25 25 25 20 20 20 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 3 3 5 5 5 5 7 7 7 7 7 7 6 6 7 7 7 7 7 7 20 20 20 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 5 32 5 32 4 7 4 7 6 7 6 7 5 8 19 5 8 19 20 20 3 8 19 3 8 19 21 22 23 9 10 9 10 9 10 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 24 25 24 25 24 25 26 27 28 26 27 28 29 30 31 29 30 31 -0.3986 179.4065 179.3136 -0.8814 174.9125 0.5568 -4.8212 -179.1769 176.8932 0.0894 -2.9266 -179.7304 -0.4815 114.898 -179.8353 -174.2681 -58.8886 6.3781 -78.2782 97.77 0.241 -54.7163 179.5937 -176.1775 128.8652 3.1752 -21.5887 -139.3472 96.1176 -75.0559 158.7471 11.3543 -114.8427 151.1987 25.0017 -56.521 122.8404 0.6144 179.9759 62.9063 -116.6618 -0.5291 179.9028 0.0257 178.6752 -179.314 -0.6646 -0.191 -179.1381 179.3619 0.4148 -0.7528 178.7926 -179.3883 0.1571 0.8298 -178.7155 179.7664 0.2211 74.2682 -74.3445 -178.1625 33.2248 -33.09 178.2973 39.3644 158.1665 -81.2009 -171.1329 -52.3309 68.3018 -159.0986 -40.1562 80.3704 51.3436 170.2859 -69.1875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00062 0.00147 0.00233 0.00260 0.00299 0.00401 0.00422 0.00605 0.00612 0.00759 0.00772 0.01138 0.01241 0.01305 0.01463 0.01500 0.01524 0.01775 0.01854 0.01874 0.01939 0.02279 0.02605 0.02883 0.03090 0.03147 0.03430 0.03622 0.04858 0.05529 0.06003 0.06036 0.06167 0.06179 0.07392 0.07711 0.08894 0.09538 0.10679 0.10735 0.10942 0.11091 0.11443 0.11999 0.12062 0.12834 0.13136 0.13316 0.13462 0.15835 0.16181 0.16784 0.16934 0.17221 0.17493 0.19605 0.20150 0.20957 0.21449 0.21529 0.24668 0.28635 0.32356 0.32542 0.32607 0.34211 0.34293 0.34497 0.34695 0.34771 0.35407 0.35495 0.36027 0.36365 0.36554 0.36733 0.36880 0.37726 0.37776 0.39274 0.39594 0.39645 0.43715 0.43930 0.44749 0.45368 0.49186 0.49463 0.49775 0.53985 0.54403 0.58095 Angle between quadratic step and forces= 69.42 degrees. 1 2 0.00088660 0.00000040 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.56421 2.62546 2.05500 2.62623 2.05571 1.90704 2.70002 1.92781 2.69593 4.19417 7.70606 2.27117 2.51576 2.51889 2.63561 2.07101 2.63323 2.07061 2.62859 2.06133 2.63269 2.06223 2.06338 2.60659 2.06669 2.06691 2.72906 2.72851 2.07741 2.07999 2.09202 2.07973 2.07720 2.09199 1.89784 2.24707 2.13826 1.90236 2.24542 2.13540 2.12053 1.90246 2.25514 2.11105 1.90060 2.26989 2.70852 1.82147 0.91851 2.22970 2.07207 2.23196 1.67976 1.38272 1.17460 2.05223 2.15776 2.03146 2.09391 2.15505 2.03194 2.09617 2.06541 2.10016 2.11737 2.06739 2.09949 2.11615 2.06839 2.10720 2.10757 1.60717 1.82837 1.82517 2.02731 2.02698 2.05609 2.07018 2.06717 2.01629 1.91572 1.91839 1.95794 1.88716 1.89178 1.89125 1.91888 1.91689 1.95649 1.88833 1.89034 1.89136 -0.00696 3.13123 3.12961 -0.01538 3.05280 0.00972 -0.08415 -3.12723 3.08737 0.00156 -0.05108 -3.13689 -0.00840 2.00535 -3.13872 -3.04155 -1.02780 0.11132 -1.36621 1.70641 0.00421 -0.95498 3.13450 -3.07488 2.24912 0.05542 -0.37679 -2.43207 1.67757 -1.30997 2.77066 0.19817 -2.00438 2.63891 0.43636 -0.98648 2.14397 0.01072 3.14117 1.09792 -2.03613 -0.00923 3.13990 0.00045 3.11847 -3.12962 -0.01160 -0.00333 -3.12655 3.13046 0.00724 -0.01314 3.12052 -3.13092 0.00274 0.01448 -3.11917 3.13752 0.00386 1.29623 -1.29756 -3.10952 0.57988 -0.57753 3.11187 0.68704 2.76053 -1.41722 -2.98683 -0.91335 1.19209 -2.77679 -0.70086 1.40273 0.89611 2.97205 -1.20755 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 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0.00063 0.00004 -0.00108 -0.00075 0.00008 -0.00004 0.00009 -0.00022 -0.00034 -0.00021 0.00022 0.00019 0.00007 0.00068 0.00069 0.00039 0.00040 0.00035 0.00036 -0.00012 -0.00013 -0.00001 -0.00002 -0.00002 0.00003 -0.00007 -0.00002 0.00006 0.00001 0.00007 0.00002 0.00009 0.00007 0.00004 0.00001 -0.00004 -0.00006 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00036 -0.00029 0.00019 0.00026 0.00002 0.00009 0.00012 0.00012 0.00012 0.00005 0.00004 0.00005 -0.00004 -0.00006 -0.00005 0.00003 0.00002 0.00003 2.56421 2.62546 2.05500 2.62624 2.05571 1.90704 2.70001 1.92782 2.69594 4.19423 7.70565 2.27116 2.51574 2.51889 2.63563 2.07101 2.63323 2.07061 2.62859 2.06134 2.63271 2.06224 2.06338 2.60660 2.06670 2.06691 2.72908 2.72853 2.07741 2.07999 2.09201 2.07973 2.07721 2.09198 1.89785 2.24708 2.13825 1.90235 2.24546 2.13537 2.12048 1.90246 2.25518 2.11105 1.90059 2.26990 2.70902 1.82147 0.91864 2.22970 2.07254 2.23195 1.67933 1.38271 1.17471 2.05227 2.15775 2.03148 2.09390 2.15502 2.03193 2.09620 2.06539 2.10017 2.11738 2.06740 2.09950 2.11614 2.06840 2.10720 2.10755 1.60695 1.82896 1.82494 2.02730 2.02695 2.05603 2.07017 2.06716 2.01628 1.91571 1.91838 1.95792 1.88716 1.89179 1.89127 1.91887 1.91688 1.95650 1.88833 1.89035 1.89137 -0.00695 3.13122 3.12967 -0.01535 3.05274 0.00976 -0.08426 -3.12723 3.08758 0.00150 -0.05085 -3.13692 -0.00848 2.00585 -3.13880 -3.04150 -1.02717 0.11136 -1.36729 1.70566 0.00429 -0.95502 3.13459 -3.07509 2.24879 0.05520 -0.37657 -2.43188 1.67764 -1.30929 2.77135 0.19856 -2.00398 2.63927 0.43672 -0.98660 2.14384 0.01072 3.14116 1.09790 -2.03610 -0.00931 3.13988 0.00051 3.11848 -3.12955 -0.01158 -0.00324 -3.12648 3.13049 0.00725 -0.01318 3.12046 -3.13090 0.00274 0.01445 -3.11919 3.13750 0.00387 1.29586 -1.29785 -3.10934 0.58014 -0.57751 3.11196 0.68716 2.76064 -1.41710 -2.98678 -0.91330 1.19214 -2.77684 -0.70091 1.40268 0.89614 2.97207 -1.20752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002710 0.000887 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.253071e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 300 A 300 501 315 56 55 940.0478487839 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0238635357 0.000000 1.356920 0.000000 1.389335 2.232203 0.000000 2.100879 3.182536 1.009160 0.000000 2.236141 1.389744 2.255648 3.245210 0.000000 3.194472 2.104887 3.259439 4.234996 1.020154 0.000000 2.294437 2.291468 1.428790 2.209718 1.426625 2.224660 0.000000 4.020561 4.878817 3.405453 2.943064 4.924987 5.766000 4.077873 0.000000 3.465672 4.209343 3.317418 3.152409 4.521959 5.339372 4.046149 1.331283 0.000000 4.441540 5.061103 3.559969 3.235694 4.735435 5.444598 3.769678 1.332941 2.278694 0.000000 3.397921 3.677941 3.433646 3.658301 3.877371 4.514838 3.750059 2.402951 1.394704 2.721046 0.000000 3.624495 4.509566 3.758789 3.523777 5.103814 5.966560 4.732014 2.066530 1.095929 3.257555 2.161821 0.000000 4.433081 4.671860 3.680177 3.733754 4.137359 4.646164 3.434983 2.401541 2.718069 1.393445 2.392842 3.813700 0.000000 5.208988 5.887277 4.142907 3.659508 5.444701 6.137748 4.299910 2.068124 3.257250 1.095721 3.816463 4.129489 2.161898 0.000000 3.924425 3.946430 3.610019 3.921226 3.643260 4.096848 3.415514 2.794709 2.392045 2.394241 1.390991 3.390811 1.393160 3.393542 0.000000 3.497908 3.573284 3.929688 4.299929 4.034066 4.579345 4.261396 3.376322 2.161386 3.810789 1.090811 2.493086 3.395351 4.905733 2.168409 0.000000 5.187772 5.271655 4.318768 4.420504 4.480262 4.814297 3.756588 3.375926 3.808389 2.160243 3.395044 4.903571 1.091287 2.493455 2.170038 4.319963 0.000000 4.383786 4.057774 4.208503 4.703968 3.617586 3.801110 3.720059 3.886475 3.392498 3.394160 2.163206 4.308770 2.165381 4.311130 1.091893 2.515972 2.517594 0.000000 3.460332 3.458272 2.364018 2.809264 2.363331 2.826480 1.201850 4.374862 4.642735 3.731414 4.389466 5.463381 3.355413 4.003944 3.733580 5.063097 3.348922 4.002633 0.000000 5.195308 3.986964 5.337278 6.299522 3.174431 2.219457 4.237856 7.963166 7.536412 7.539807 6.617050 8.147594 6.622625 8.154618 6.090148 6.556251 6.569665 5.554331 4.514923 0.000000 5.137461 4.113736 5.184928 6.083898 3.346300 2.655423 4.174724 8.174781 7.866404 7.798812 7.149602 8.424344 7.072971 8.311245 6.704899 7.180734 7.046658 6.357022 4.407495 1.379347 0.000000 5.878217 4.720008 5.838534 6.757882 3.703059 2.712690 4.583255 8.187249 7.850332 7.599657 6.871223 8.569990 6.570135 8.151465 6.139933 6.894544 6.345365 5.504438 4.613577 1.093645 2.104430 0.000000 5.419633 4.108793 5.816838 6.815094 3.619580 2.709986 4.879637 8.392275 7.804592 8.086903 6.811500 8.323539 7.150435 8.799620 6.428027 6.573555 7.196877 5.830323 5.341101 1.093760 2.104314 1.873055 0.000000 4.732022 3.798620 5.041231 5.922167 3.499109 3.103476 4.386915 8.270615 7.868622 8.118061 7.279135 8.253541 7.562785 8.681929 7.103899 7.210951 7.724576 6.887325 4.900043 2.428184 1.444158 3.402457 2.646159 0.000000 5.395553 4.629683 5.070276 5.832683 3.607074 3.102285 3.944056 7.993930 7.923427 7.474673 7.347426 8.572051 6.837355 7.809227 6.758663 7.587355 6.676093 6.523462 3.812538 2.425757 1.443865 2.643517 3.400687 2.442818 0.000000 5.112924 4.048030 5.660054 6.584655 3.984982 3.511639 5.088014 8.785376 8.232718 8.707813 7.546498 8.549245 8.088578 9.365019 7.459483 7.320268 8.303945 7.155933 5.721685 2.594640 2.089902 3.641159 2.337195 1.099318 3.372793 0.000000 5.451079 4.686981 5.669347 6.459023 4.398951 4.088234 5.082582 9.000407 8.685760 8.850087 8.201418 9.043321 8.385381 9.329328 8.032154 8.183717 8.518620 7.874592 5.488343 3.318474 2.092851 4.171102 3.592597 1.100684 2.660897 1.781265 0.000000 3.698445 2.906102 4.060979 4.922937 2.801902 2.718387 3.611512 7.353563 6.950228 7.308813 6.476641 7.277756 6.880009 7.890345 6.430495 6.438476 7.158865 6.354476 4.293875 2.915685 2.125638 3.895284 3.166454 1.107047 2.816477 1.789405 1.790174 0.000000 6.013172 5.360504 5.680831 6.363808 4.474265 4.081105 4.700599 8.739224 8.723030 8.263722 8.251482 9.317585 7.740657 8.526943 7.725970 8.502635 7.591120 7.558244 4.551257 3.319207 2.092839 3.595770 4.172728 2.654330 1.100545 3.625568 2.395473 3.119219 0.000000 6.141721 5.332169 5.715441 6.458274 4.157805 3.521894 4.439958 8.351400 8.335621 7.678051 7.672703 9.080751 6.916218 7.962559 6.906276 7.955847 6.590006 6.564335 4.086641 2.596567 2.090405 2.339500 3.642457 3.372381 1.099209 4.161600 3.624938 3.827724 1.781818 0.000000 4.607901 4.037647 4.100832 4.801696 2.946173 2.708376 2.978134 6.996268 7.014670 6.484848 6.555376 7.676817 5.956423 6.781989 5.987866 6.900484 5.843688 5.895653 2.783927 2.905759 2.124366 3.153615 3.886877 2.822054 1.107034 3.828377 3.140341 2.752075 1.789461 1.789035 0.000000 2.206486 1.087835 3.294227 4.208651 2.175469 2.497355 3.327277 5.722658 4.879644 5.971813 4.212184 5.056472 5.495188 6.860081 4.577820 3.828154 6.097368 4.522170 4.452101 3.931304 4.192620 4.771932 3.758409 3.724649 5.011569 3.668923 4.673177 2.969447 5.725601 5.720324 4.630105 0.000000 1.087461 2.207019 2.176458 2.502839 3.297671 4.218535 3.330528 4.168282 3.507188 4.877293 3.699580 3.327951 5.074588 5.648496 4.529484 3.674106 5.943473 5.085532 4.454301 6.139622 6.049495 6.881765 6.257570 5.467376 6.367743 5.750564 6.119873 4.400259 6.908877 7.167044 5.599665 2.717051 0.000000 C10H18BN4(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 0 186.9448 AuxInfo=1/0/N:15,11,13,9,10,8;20,24,25,21;1,2,7,3,5/E:(2,3)(4,5);(2,3);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.3,2.3/rA:33nC3C3NHNHBN2C3C3C3HC3HC3HHHHC3NHHCCHHHHHHHH/rB:s1;s1;s3;s2;s5;s3s5;;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s7;;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s2;s1;/rC:.4013,1.9336,.3147;-.5259,1.482,-.5671;.684,.921,1.2229;1.4062,1.0246,1.9201;-.8506,.1687,-.2491;-1.5689,-.3351,-.7697;-.0933,-.2312,.8919;3.9666,.1332,.7749;3.6235,.8218,-.3115;3.5661,-1.1358,.8535;2.8639,.2916,-1.3542;3.9626,1.863,-.3557;2.8057,-1.764,-.1307;3.8603,-1.685,1.7548;2.4393,-1.0294,-1.2563;2.5953,.9115,-2.2106;2.494,-2.8025,-.0064;1.8262,-1.478,-2.0407;-.1131,-1.2923,1.4559;-3.6487,-.8792,-1.3214;-4.1402,-.4295,-.1137;-3.6257,-1.9639,-1.4588;-3.8732,-.2591,-2.194;-4.232,.9945,.1086;-3.905,-1.2293,1.0652;-4.5665,1.4936,-.812;-4.969,1.2039,.8988;-3.2619,1.4337,.4113;-4.6362,-.9709,1.8461;-4.0239,-2.2948,.8227;-2.8885,-1.0764,1.4762;-.9822,2.0084,-1.4026;.8839,2.9073,.3559; 1.2131286 0.2573910 0.2466444 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= 315 315 315 315 315 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -635.092219321364 -635.092219321 1 0.7536 6.279979903590e+02 -3.352073119678e+03 1.148958924749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145521488 LenY= 3145421822 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. 0.7536 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9954 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= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.71D-14 1.00D-09 XBig12= 1.37D+02 3.25D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 1.34D+01 6.40D-01. 99 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 3.74D-01 1.08D-01. 99 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 4.55D-03 8.19D-03. 99 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 3.87D-05 6.10D-04. 99 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 3.58D-07 5.23D-05. 99 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 2.91D-09 5.22D-06. 52 vectors produced by pass 7 Test12= 2.71D-14 1.00D-09 XBig12= 2.14D-11 4.81D-07. 3 vectors produced by pass 8 Test12= 2.71D-14 1.00D-09 XBig12= 1.52D-13 2.99D-08. 3 vectors produced by pass 9 Test12= 2.71D-14 1.00D-09 XBig12= 1.42D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 751 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.588 10.031 144.973 16.292 -8.997 134.550 135.708 15.642 170.836 25.643 -8.909 163.424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C N H N H B N C C C H C H C H H H H C N H H C C H H H H H H H H 13 13 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 1 13 14 1 1 13 13 1 1 1 1 1 1 1 1 0.00106 -0.00057 0.00198 0.00012 0.05095 -0.00188 0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.17323 0.09893 -0.00453 -0.00457 -0.00714 -0.00671 0.00156 0.00127 0.00669 0.00114 0.00163 0.00662 0.00001 0.00011 1.19294 -0.63754 0.64022 0.54346 16.46308 -8.41546 0.19710 -0.00042 0.00007 -0.00083 0.00315 -0.00128 -0.01157 0.00089 0.00414 0.00054 0.00031 0.00081 0.23074 194.74501 31.96330 -20.24040 -20.42805 -8.02820 -7.54601 6.97129 5.68639 29.90416 5.08776 7.29906 29.59062 0.04862 0.47386 0.42567 -0.22749 0.22845 0.19392 5.87444 -3.00284 0.07033 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82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4656 15.5842 19.5403 38.4016 42.2312 57.8344 63.4221 82.8449 103.2087 116.9958 129.6763 133.2225 193.3745 198.5493 301.0400 391.0530 406.3027 423.6469 431.3662 460.3425 512.6537 585.5080 614.0599 633.3438 673.3561 710.7368 721.2137 729.5784 771.7363 776.9533 801.4551 849.8864 861.0189 868.9823 880.5583 905.9926 927.0894 971.9321 1022.4532 1023.6131 1035.2955 1060.1203 1062.9066 1073.2485 1088.1443 1091.1238 1100.5986 1102.2732 1111.8044 1139.5134 1142.5642 1160.5062 1165.7710 1166.2788 1247.8635 1255.0185 1333.5972 1366.6006 1377.8129 1396.3546 1411.5667 1435.2978 1438.0613 1449.7824 1458.7655 1460.3445 1469.9961 1484.8983 1487.1135 1490.8198 1529.5308 1553.4796 1662.3221 1677.6261 1680.7805 2657.0164 3007.0341 3011.1708 3108.0036 3110.5697 3139.3444 3156.6703 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AuxInfo=1/0/N:15,11,13,9,10,8;20,24,25,21;1,2,7,3,5/E:(2,3)(4,5);(2,3);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.3,2.3/rA:33nC3C3NHNHBN2C3C3C3HC3HC3HHHHC3NHHCCHHHHHHHH/rB:s1;s1;s3;s2;s5;s3s5;;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s7;;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s2;s1;/rC:.3756,1.9008,-.6809;-.3766,.9425,-1.2786;.5134,1.5851,.665;1.1018,2.1308,1.277;-.7293,-.0118,-.3318;-1.3376,-.7935,-.5761;-.1748,.3611,.9287;3.8369,1.0485,1.1787;3.676,.9911,-.1416;3.4504,-.0077,1.8941;3.1181,-.1016,-.805;3.9998,1.87,-.7106;2.8832,-1.1501,1.333;3.593,.0593,2.9784;2.7054,-1.1932,-.0481;2.9918,-.0825,-1.8883;2.5724,-1.98,1.9699;2.2456,-2.0611,-.525;-.2742,-.2159,1.9783;-3.2804,-1.776,-1.0072;-3.9818,-.7984,-.3327;-3.2156,-2.75,-.5141;-3.3605,-1.7607,-2.098;-4.1349,.4963,-.954;-3.9413,-.795,1.1106;-4.3129,.3727,-2.0317;-5.0014,1.0195,-.5216;-3.2397,1.1333,-.8186;-4.8012,-.2355,1.509;-3.9982,-1.8259,1.4877;-3.0143,-.3318,1.5001;-.6898,.8746,-2.3181;.8271,2.7858,-1.1229; Gaussian 16 9-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C10H18BN4)] 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 0 186.9448 AuxInfo=1/0/N:15,11,13,9,10,8;20,24,25,21;1,2,7,3,5/E:(2,3)(4,5);(2,3);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.3,2.3/rA:33nC3C3NHNHBN2C3C3C3HC3HC3HHHHC3NHHCCHHHHHHHH/rB:s1;s1;s3;s2;s5;s3s5;;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s7;;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s2;s1;/rC:.3756,1.9008,-.6809;-.3766,.9425,-1.2786;.5134,1.5851,.665;1.1018,2.1307,1.277;-.7293,-.0118,-.3318;-1.3376,-.7935,-.5761;-.1748,.3611,.9287;3.8369,1.0485,1.1787;3.676,.9911,-.1416;3.4504,-.0077,1.8941;3.1181,-.1016,-.805;3.9998,1.87,-.7106;2.8832,-1.1501,1.333;3.593,.0593,2.9784;2.7054,-1.1932,-.0481;2.9918,-.0825,-1.8883;2.5724,-1.98,1.9699;2.2456,-2.0611,-.525;-.2742,-.2159,1.9783;-3.2804,-1.776,-1.0072;-3.9818,-.7984,-.3327;-3.2156,-2.75,-.5141;-3.3605,-1.7607,-2.098;-4.1349,.4963,-.954;-3.9413,-.795,1.1106;-4.3129,.3727,-2.0317;-5.0014,1.0195,-.5216;-3.2397,1.1333,-.8186;-4.8012,-.2355,1.509;-3.9982,-1.8259,1.4877;-3.0143,-.3318,1.5001;-.6898,.8746,-2.3181;.8271,2.7858,-1.1229; chk=73_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 12 12 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 1 12 14 1 1 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 1 0 2 1 1 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "73_p_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 810 A 717 A 717 1071 810 56 55 940.0478487839 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0238635357 0.000000 1.356920 0.000000 1.389335 2.232203 0.000000 2.100879 3.182536 1.009160 0.000000 2.236141 1.389744 2.255648 3.245210 0.000000 3.194472 2.104887 3.259439 4.234996 1.020154 0.000000 2.294437 2.291468 1.428790 2.209718 1.426625 2.224660 0.000000 4.020561 4.878817 3.405453 2.943064 4.924987 5.766000 4.077873 0.000000 3.465672 4.209343 3.317418 3.152409 4.521959 5.339372 4.046149 1.331283 0.000000 4.441540 5.061103 3.559969 3.235694 4.735435 5.444598 3.769678 1.332941 2.278694 0.000000 3.397921 3.677941 3.433646 3.658301 3.877371 4.514838 3.750059 2.402951 1.394704 2.721046 0.000000 3.624495 4.509566 3.758789 3.523777 5.103814 5.966560 4.732014 2.066530 1.095929 3.257555 2.161821 0.000000 4.433081 4.671860 3.680177 3.733754 4.137359 4.646164 3.434983 2.401541 2.718069 1.393445 2.392842 3.813700 0.000000 5.208988 5.887277 4.142907 3.659508 5.444701 6.137748 4.299910 2.068124 3.257250 1.095721 3.816463 4.129489 2.161898 0.000000 3.924425 3.946430 3.610019 3.921226 3.643260 4.096848 3.415514 2.794709 2.392045 2.394241 1.390991 3.390811 1.393160 3.393542 0.000000 3.497908 3.573284 3.929688 4.299929 4.034066 4.579345 4.261396 3.376322 2.161386 3.810789 1.090811 2.493086 3.395351 4.905733 2.168409 0.000000 5.187772 5.271655 4.318768 4.420504 4.480262 4.814297 3.756588 3.375926 3.808389 2.160243 3.395044 4.903571 1.091287 2.493455 2.170038 4.319963 0.000000 4.383786 4.057774 4.208503 4.703968 3.617586 3.801110 3.720059 3.886475 3.392498 3.394160 2.163206 4.308770 2.165381 4.311130 1.091893 2.515972 2.517594 0.000000 3.460332 3.458272 2.364018 2.809264 2.363331 2.826480 1.201850 4.374862 4.642735 3.731414 4.389466 5.463381 3.355413 4.003944 3.733580 5.063097 3.348922 4.002633 0.000000 5.195308 3.986964 5.337278 6.299522 3.174431 2.219457 4.237856 7.963166 7.536412 7.539807 6.617050 8.147594 6.622625 8.154618 6.090148 6.556251 6.569665 5.554331 4.514923 0.000000 5.137461 4.113736 5.184928 6.083898 3.346300 2.655423 4.174724 8.174781 7.866404 7.798812 7.149602 8.424344 7.072971 8.311245 6.704899 7.180734 7.046658 6.357022 4.407495 1.379347 0.000000 5.878217 4.720008 5.838534 6.757882 3.703059 2.712690 4.583255 8.187249 7.850332 7.599657 6.871223 8.569990 6.570135 8.151465 6.139933 6.894544 6.345365 5.504438 4.613577 1.093645 2.104430 0.000000 5.419633 4.108793 5.816838 6.815094 3.619580 2.709986 4.879637 8.392275 7.804592 8.086903 6.811500 8.323539 7.150435 8.799620 6.428027 6.573555 7.196877 5.830323 5.341101 1.093760 2.104314 1.873055 0.000000 4.732022 3.798620 5.041231 5.922167 3.499109 3.103476 4.386915 8.270615 7.868622 8.118061 7.279135 8.253541 7.562785 8.681929 7.103899 7.210951 7.724576 6.887325 4.900043 2.428184 1.444158 3.402457 2.646159 0.000000 5.395553 4.629683 5.070276 5.832683 3.607074 3.102285 3.944056 7.993930 7.923427 7.474673 7.347426 8.572051 6.837355 7.809227 6.758663 7.587355 6.676093 6.523462 3.812538 2.425757 1.443865 2.643517 3.400687 2.442818 0.000000 5.112924 4.048030 5.660054 6.584655 3.984982 3.511639 5.088014 8.785376 8.232718 8.707813 7.546498 8.549245 8.088578 9.365019 7.459483 7.320268 8.303945 7.155933 5.721685 2.594640 2.089902 3.641159 2.337195 1.099318 3.372793 0.000000 5.451079 4.686981 5.669347 6.459023 4.398951 4.088234 5.082582 9.000407 8.685760 8.850087 8.201418 9.043321 8.385381 9.329328 8.032154 8.183717 8.518620 7.874592 5.488343 3.318474 2.092851 4.171102 3.592597 1.100684 2.660897 1.781265 0.000000 3.698445 2.906102 4.060979 4.922937 2.801902 2.718387 3.611512 7.353563 6.950228 7.308813 6.476641 7.277756 6.880009 7.890345 6.430495 6.438476 7.158865 6.354476 4.293875 2.915685 2.125638 3.895284 3.166454 1.107047 2.816477 1.789405 1.790174 0.000000 6.013172 5.360504 5.680831 6.363808 4.474265 4.081105 4.700599 8.739224 8.723030 8.263722 8.251482 9.317585 7.740657 8.526943 7.725970 8.502635 7.591120 7.558244 4.551257 3.319207 2.092839 3.595770 4.172728 2.654330 1.100545 3.625568 2.395473 3.119219 0.000000 6.141721 5.332169 5.715441 6.458274 4.157805 3.521894 4.439958 8.351400 8.335621 7.678051 7.672703 9.080751 6.916218 7.962559 6.906276 7.955847 6.590006 6.564335 4.086641 2.596567 2.090405 2.339500 3.642457 3.372381 1.099209 4.161600 3.624938 3.827724 1.781818 0.000000 4.607901 4.037647 4.100832 4.801696 2.946173 2.708376 2.978134 6.996268 7.014670 6.484848 6.555376 7.676817 5.956423 6.781989 5.987866 6.900484 5.843688 5.895653 2.783927 2.905759 2.124366 3.153615 3.886877 2.822054 1.107034 3.828377 3.140341 2.752075 1.789461 1.789035 0.000000 2.206486 1.087835 3.294227 4.208651 2.175469 2.497355 3.327277 5.722658 4.879644 5.971813 4.212184 5.056472 5.495188 6.860081 4.577820 3.828154 6.097368 4.522170 4.452101 3.931304 4.192620 4.771932 3.758409 3.724649 5.011569 3.668923 4.673177 2.969447 5.725601 5.720324 4.630105 0.000000 1.087461 2.207019 2.176458 2.502839 3.297671 4.218535 3.330528 4.168282 3.507188 4.877293 3.699580 3.327951 5.074588 5.648496 4.529484 3.674106 5.943473 5.085532 4.454301 6.139622 6.049495 6.881765 6.257570 5.467376 6.367743 5.750564 6.119873 4.400259 6.908877 7.167044 5.599665 2.717051 0.000000 C10H18BN4(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 0 186.9448 AuxInfo=1/0/N:15,11,13,9,10,8;20,24,25,21;1,2,7,3,5/E:(2,3)(4,5);(2,3);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.3,2.3/rA:33nC3C3NHNHBN2C3C3C3HC3HC3HHHHC3NHHCCHHHHHHHH/rB:s1;s1;s3;s2;s5;s3s5;;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s7;;s20;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s2;s1;/rC:.4013,1.9336,.3147;-.5259,1.482,-.5671;.684,.921,1.2229;1.4062,1.0246,1.9201;-.8506,.1687,-.2491;-1.5689,-.3351,-.7697;-.0933,-.2312,.8919;3.9666,.1332,.7749;3.6235,.8218,-.3115;3.5661,-1.1358,.8535;2.8639,.2916,-1.3542;3.9626,1.863,-.3557;2.8057,-1.764,-.1307;3.8603,-1.685,1.7548;2.4393,-1.0294,-1.2563;2.5953,.9115,-2.2106;2.494,-2.8025,-.0064;1.8262,-1.478,-2.0407;-.1131,-1.2923,1.4559;-3.6487,-.8792,-1.3214;-4.1402,-.4295,-.1137;-3.6257,-1.9639,-1.4588;-3.8732,-.2591,-2.194;-4.232,.9945,.1086;-3.905,-1.2293,1.0652;-4.5665,1.4936,-.812;-4.969,1.2039,.8988;-3.2619,1.4337,.4113;-4.6362,-.9709,1.8461;-4.0239,-2.2948,.8227;-2.8885,-1.0764,1.4762;-.9822,2.0084,-1.4026;.8839,2.9073,.3559; 1.2131286 0.2573910 0.2466444 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= 802 802 802 802 802 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -635.454679150068 -635.615413021027 -0.160733870959 -635.782453639040 -0.167040618013 -635.782744059573 -0.000290420533 -635.782803408009 -0.000059348437 -635.782811556041 -0.000008148032 -635.782812376970 -0.000000820929 -635.782812500056 -0.000000123086 -635.782812536380 -0.000000036324 -635.782812546360 -0.000000009980 -635.782812548969 -0.000000002609 -635.782812549513 -0.000000000543 -635.782812549574 -0.000000000062 -635.782812549588 -0.000000000014 -635.782812550 14 0.7544 6.322122184879e+02 -3.357521324539e+03 1.149502308253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144398282 LenY= 3143741372 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. 0.7544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C N H N H B N C C C H C H C H H H H C N H H C C H H H H H H H H 13 13 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 1 13 14 1 1 13 13 1 1 1 1 1 1 1 1 0.00090 -0.00053 0.00168 0.00015 0.04091 -0.00201 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 0.08240 0.04788 -0.00413 -0.00423 -0.00408 -0.00361 0.00143 0.00130 0.00706 0.00114 0.00151 0.00693 -0.00002 0.00012 1.00971 -0.59248 0.54166 0.66439 13.21800 -8.98148 -0.00541 0.00063 -0.00058 0.00060 0.00141 -0.00161 -0.00623 0.00112 0.00470 -0.00002 0.00076 0.00436 0.31486 92.63737 15.46936 -18.48177 -18.90374 -4.58447 -4.05897 6.40195 5.79324 31.53928 5.10199 6.74589 30.98772 -0.09746 0.55792 0.36029 -0.21141 0.19328 0.23707 4.71651 -3.20481 -0.00193 0.00023 -0.00021 0.00021 0.00050 -0.00058 -0.00222 0.00040 0.00168 -0.00001 0.00027 0.00156 0.11235 33.05532 5.51985 -6.59476 -6.74533 -1.63585 -1.44834 2.28437 2.06717 11.25400 1.82052 2.40710 11.05719 -0.03478 0.19908 0.33680 -0.19763 0.18068 0.22162 4.40905 -2.99590 -0.00180 0.00021 -0.00019 0.00020 0.00047 -0.00054 -0.00208 0.00037 0.00157 -0.00001 0.00025 0.00146 0.10503 30.90050 5.16002 -6.16486 -6.30561 -1.52921 -1.35393 2.13546 1.93242 10.52037 1.70184 2.25019 10.33639 -0.03251 0.18610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.001013 0.000677 0.001279 0.000729 0.036412 0.027189 0.001452 0.000585 0.000732 0.000675 0.001103 0.000508 0.000998 0.000472 0.001435 0.000963 0.000863 0.001690 0.001507 0.748447 0.769405 -0.000777 -0.000859 -0.011548 -0.011774 -0.004436 -0.003117 -0.005477 -0.004835 -0.006059 -0.004175 0.000371 0.000456 0.000161 0.002975 -0.001206 -0.000580 -0.020150 -0.015255 -0.002477 -0.000312 -0.000351 -0.000373 -0.000543 -0.000210 -0.000487 -0.000282 -0.000723 -0.000470 -0.000358 -0.000869 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3.42209 3.43219 3.44461 3.45008 3.45893 3.46800 3.46939 3.47848 3.47976 3.49572 3.49833 3.50664 3.50962 3.52047 3.52574 3.53858 3.53902 3.54441 3.55173 3.56693 3.57588 3.58100 3.58845 3.60036 3.60969 3.61313 3.62699 3.63229 3.63956 3.65178 3.65941 3.66675 3.67556 3.67847 3.68852 3.69647 3.70616 3.71457 3.71887 3.72889 3.74267 3.74937 3.75372 3.75838 3.76081 3.78463 3.79738 3.79746 3.81844 3.82510 3.83315 3.84076 3.85771 3.87120 3.88428 3.88936 3.90228 3.90640 3.91168 3.91737 3.92514 3.93035 3.93373 3.93405 3.94372 3.95571 3.95645 3.96666 3.97612 3.98845 3.99405 4.00224 4.01464 4.02463 4.03633 4.05283 4.05446 4.05704 4.07824 4.08709 4.08968 4.09278 4.09846 4.11220 4.11921 4.12565 4.13606 4.14491 4.15163 4.15898 4.16628 4.17542 4.19576 4.20441 4.21197 4.22299 4.23220 4.24629 4.25650 4.26049 4.26770 4.27625 4.28305 4.29022 4.29826 4.30274 4.31026 4.31735 4.32333 4.34798 4.35439 4.36288 4.36897 4.39244 4.40407 4.40657 4.41846 4.42697 4.44434 4.46186 4.46670 4.47699 4.48138 4.48817 4.50200 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-09-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-635.7828125 S2=0.754415 S2-1=0. S2A=0.750012 RMSD=4.554e-09 Dipole=-0.8689876,-0.2922434,-0.3765985 Quadrupole=-3.9315953,0.8753936,3.0562017,-2.6836469,-2.932389,-2.8787274 PG=C01 [X(C10H18B1N4)] 0 0.3755943739 1.9007545272 -0.6809285407 0 -0.3766152853 0.942515068 -1.2785830711 0 0.5134292375 1.5850944872 0.6650325578 0 1.1017988695 2.1307504521 1.2769839723 0 -0.7292709924 -0.0117608432 -0.3318103096 0 -1.3375588507 -0.7934539283 -0.5760541332 0 -0.1748438344 0.3610819006 0.9286889321 0 3.836889161 1.0485144745 1.1786513446 0 3.6759797632 0.9910888978 -0.1416229608 0 3.4504196035 -0.0076863102 1.8940626618 0 3.1180724805 -0.1015668612 -0.8049786166 0 3.9998371361 1.8699928446 -0.7105728899 0 2.8832304109 -1.1501458973 1.3330167775 0 3.5930251192 0.0592818641 2.9783979846 0 2.7054108528 -1.1932012475 -0.0480773675 0 2.9917603168 -0.0825072938 -1.8882843368 0 2.5723758773 -1.9799778573 1.9699285461 0 2.2455762771 -2.0611198132 -0.525045811 0 -0.2742291689 -0.2158784032 1.9782996374 0 -3.2804321754 -1.7759581026 -1.0072358895 0 -3.9818002325 -0.7983830165 -0.3326776194 0 -3.215579782 -2.7499521064 -0.5140926461 0 -3.3605228312 -1.7606509337 -2.0979518508 0 -4.1349405693 0.4962772426 -0.9539631499 0 -3.9412714523 -0.7949898344 1.1106148575 0 -4.3129348368 0.3726574252 -2.0317086237 0 -5.0014189171 1.0195056729 -0.5215820491 0 -3.2397344208 1.1333347844 -0.8186213715 0 -4.8011819072 -0.2354785697 1.5089872125 0 -3.9981545459 -1.8259396189 1.4876661389 0 -3.0143349254 -0.3317545587 1.5001339203 0 -0.6898109293 0.8745814909 -2.3181396932 0 0.827071178 2.7858390637 -1.1229296131