Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 63 64 338 (5D, 7F) def2SVP 105 105 C1[X(C12H20BN2O2)] C1[X(C12H20BN2O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 214.95159999999993 0 2 AuxInfo=1/0/N:30,34,23,24,15,16,22,13,20,19,14;1,9,4,6,8,7/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3,4.3,5.1/rA:37nC3HHC3HC3OO1CHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;s14s15;s15;s16;s13s15;s13;s20;s20;s22;s22s23;s22;s23;s23;s24;s24;s19;s30;s30;s30;s14;s34;s34;s34;/rC:-.9568,-.0314,-2.0285;-.5816,-.9814,-1.3542;.0802,.6208,-2.1564;-1.8467,.6768,-1.4121;-2.0145,1.7432,-1.607;-2.9734,.0138,-.6029;-2.6867,-1.2033,-.2167;-3.9828,.5819,-.364;-3.6968,-1.8859,.5018;-4.6018,-1.9946,-.1205;-3.2828,-2.8703,.7521;-3.9615,-1.3409,1.4142;1.5731,-.292,.3431;2.7815,-.3434,-.4658;2.4107,-2.449,.1413;3.2532,-1.633,-.5253;2.4623,-3.5304,.2837;4.1715,-1.8846,-1.0633;1.3642,-1.7063,.6425;.9423,.8553,1.0607;-.2661,.5142,1.4452;.8136,2.3252,.3377;-.4045,3.2201,.5037;.7084,3.3432,1.4869;1.5049,2.6264,-.4467;-1.3499,2.7544,.8312;-.5395,4.041,-.2106;1.3477,4.2281,1.4509;.5683,2.9184,2.4829;.2773,-2.1696,1.415;.2882,-1.7425,2.4438;-.6896,-1.8844,.9685;.3081,-3.2615,1.495;3.4012,.8066,-1.0113;3.5733,1.5784,-.2344;4.3742,.5432,-1.441;2.7978,1.2873,-1.8138; /usr/local/CompChem/Gaussian/g16/g16 Output=67_a_OlefCOOMe.log chk=67_a_OlefCOOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 1 1 12 1 12 16 16 12 1 1 1 12 14 12 12 1 1 14 11 1 12 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 1 1 1 0 2 0 0 1 1 2 3 1 0 0 0 1 1 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 (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 R38 R39 1 1 1 2 4 4 6 6 7 7 9 9 9 13 13 13 14 14 15 15 15 16 19 20 20 22 22 22 23 23 23 24 24 30 30 30 34 34 34 2 3 4 32 5 6 7 8 9 32 10 11 12 14 19 20 16 34 16 17 19 18 30 21 22 23 24 25 24 26 27 28 29 31 32 33 35 36 37 1.2239 1.2317 1.2937 2.4943 1.0969 1.5375 1.3087 1.1827 1.4151 2.42 1.1037 1.0968 1.0952 1.455 1.4606 1.493 1.3745 1.4156 1.3491 1.0919 1.3777 1.0937 1.4117 1.3132 1.6432 1.5206 1.5388 1.088 1.49 1.1036 1.0965 1.0923 1.0919 1.114 1.1026 1.0952 1.1085 1.0958 1.1132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 5 4 4 7 6 6 9 7 7 7 10 10 11 14 14 19 13 13 16 16 16 17 14 14 15 13 13 15 13 13 21 20 20 20 23 24 22 22 24 24 26 22 22 23 23 28 19 19 19 31 31 32 2 2 14 14 14 35 35 36 1 1 1 2 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 22 22 22 22 22 23 23 23 23 23 24 24 24 24 24 30 30 30 30 30 30 32 32 34 34 34 34 34 34 3 4 4 32 5 6 6 7 8 8 9 32 32 10 11 12 11 12 12 19 20 20 16 34 34 17 19 19 15 18 18 15 30 30 21 22 22 23 24 25 25 25 26 27 26 27 27 28 29 28 29 29 31 32 33 32 33 33 7 30 35 36 37 36 37 37 102.1288 111.9213 109.8022 141.3282 123.5609 121.2534 113.6158 113.316 121.6432 125.0388 116.2324 125.9487 101.8099 110.2752 106.2179 110.8201 110.477 108.6972 110.3483 101.4549 130.1802 125.8092 110.0081 123.3074 126.5322 129.3404 109.1484 121.4931 109.3806 121.689 128.9239 109.8032 122.6922 127.37 109.2678 120.6003 106.803 122.7657 105.5766 121.001 115.1357 113.4965 118.0513 117.9162 118.6102 117.3915 113.8076 118.1215 115.6381 118.8362 118.2928 114.8531 111.8353 111.6337 110.2177 106.4628 108.3337 108.1877 58.5239 115.6435 111.3128 110.1526 113.0354 107.7187 106.7827 107.6034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 7 7 32 32 30 30 2 2 -1 -2 174.1674 estimate D2E/DX2|estimate D2E/DX2 180.2976 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 3 4 2 2 3 3 1 1 1 1 5 5 4 4 8 8 6 6 6 32 32 32 6 9 19 19 20 20 14 14 20 20 14 14 19 19 13 13 34 34 13 13 13 16 16 16 17 17 19 19 16 16 17 17 13 13 13 15 15 15 13 13 13 21 21 21 20 20 25 25 20 20 25 25 26 26 27 27 19 31 33 1 1 1 1 1 1 2 2 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 30 30 30 2 2 4 4 4 4 32 32 6 6 6 6 7 7 7 7 9 9 9 9 9 9 32 32 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 34 34 34 34 34 34 16 16 16 16 19 19 19 19 30 30 30 30 30 30 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 32 32 32 32 32 5 6 5 6 7 30 7 8 7 8 9 32 9 32 10 11 12 10 11 12 2 2 16 34 16 34 15 30 15 30 21 22 21 22 15 18 15 18 35 36 37 35 36 37 14 18 14 18 13 30 13 30 31 32 33 31 32 33 23 24 25 23 24 25 26 27 26 27 28 29 28 29 28 29 28 29 2 2 2 105.2641 -12.123 153.6841 -41.5254 41.0018 -154.2077 51.2463 -129.0513 22.6276 -157.8694 -171.1761 8.3269 -178.2926 51.9763 2.2241 -127.5069 61.0228 -179.2517 -59.3812 -158.4748 -38.7493 81.1213 -64.6657 160.1449 -4.1766 -179.9516 158.0901 -17.6849 4.4224 -179.5126 -158.9019 17.1631 167.802 43.5721 -33.7967 -158.0266 2.5483 -178.2996 178.1536 -2.6943 51.4865 170.9039 -68.6913 -123.5711 -4.1537 116.2511 178.8608 -0.2119 0.4195 -178.6531 -3.2136 -179.0462 178.2001 2.3675 -60.5311 58.6353 178.8932 114.8089 -126.0247 -5.7668 141.6613 -156.3432 -25.7735 16.2769 78.2724 -151.1579 -20.4197 -163.5461 147.6933 4.567 131.8492 -9.8796 -2.9176 -144.6464 -143.9899 3.282 -0.8117 146.4602 11.4618 133.7672 -109.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 355 A 338 A 565 355 1206.9494858547 37 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 48 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00146 0.00241 0.00269 0.00464 0.00627 0.00890 0.01029 0.01264 0.01392 0.01494 0.01700 0.01744 0.01997 0.02142 0.02177 0.02192 0.02468 0.02512 0.02668 0.02794 0.02985 0.03071 0.03253 0.03418 0.03716 0.03962 0.04577 0.04889 0.05848 0.06815 0.07770 0.07789 0.08131 0.08216 0.08335 0.09849 0.10307 0.10444 0.10651 0.11187 0.11692 0.14209 0.15524 0.15752 0.15964 0.15987 0.15997 0.16010 0.16025 0.16030 0.16089 0.16109 0.16149 0.16329 0.16521 0.17499 0.18038 0.18585 0.21231 0.21600 0.22720 0.22873 0.23396 0.24986 0.25295 0.25637 0.25696 0.26836 0.27816 0.29578 0.30067 0.31201 0.32170 0.32285 0.32382 0.32877 0.33108 0.33276 0.33976 0.34032 0.34052 0.34173 0.34228 0.34357 0.34396 0.34549 0.34582 0.34601 0.34680 0.35068 0.35699 0.36634 0.42223 0.43307 0.43692 0.44639 0.46102 0.49629 0.51975 0.53228 0.62258 0.67583 0.74398 1.14766 -3.85438593e-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 R38 R39 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 2.06435 2.06327 2.51805 5.32333 2.06425 2.80590 2.52926 2.27811 2.68013 5.02736 2.07725 2.07108 2.07770 2.62570 2.62275 2.85568 2.60449 2.72483 2.56248 2.05262 2.60073 2.05250 2.72034 2.30056 2.97654 2.88035 2.86436 2.06946 2.82128 2.06395 2.06722 2.06676 2.06727 2.07931 2.08034 2.07409 2.08033 2.07508 2.07760 2.05865 2.11150 2.11302 2.02482 2.12664 2.17295 1.98344 1.97469 2.15133 2.15683 2.02979 2.04120 1.78143 1.93513 1.85399 1.92368 1.92526 1.90715 1.91824 1.81500 2.27010 2.19787 1.92553 2.17401 2.18082 2.27207 1.87804 2.13307 1.87758 2.13267 2.27283 1.92792 2.16198 2.19235 2.02439 2.20043 2.05836 2.09639 2.08431 2.06586 1.97371 1.97770 2.05282 2.05393 2.09046 2.06139 1.98043 2.06457 2.04632 2.05962 2.06628 1.99065 1.93092 1.92296 1.90338 1.89144 1.90603 1.90892 0.93401 1.91668 1.95006 1.90310 1.91411 1.89715 1.89605 1.90278 2.85068 2.44251 2.09359 -1.04271 -3.13665 -0.01550 0.01040 3.13155 1.37821 -1.06430 0.07520 -3.03919 -3.08534 0.08344 3.12953 1.02015 -0.03936 -2.14874 0.95490 3.04682 -1.15910 -3.08535 -0.99342 1.08384 -1.28569 2.76181 -0.03572 3.02846 3.08401 -0.13499 0.03204 -3.06526 -3.08889 0.09700 3.00350 -0.14034 -0.16429 2.97505 0.02677 -3.12898 -3.03704 0.09039 1.38077 -2.80498 -0.72264 -1.84942 0.24802 2.33035 3.13493 0.00903 -0.00590 -3.13180 -0.01698 3.07937 3.12530 -0.06153 -1.01715 1.07399 -3.11384 2.17549 -2.01655 0.07880 2.07246 -3.00808 -0.47437 -1.07142 0.13122 2.66493 -0.03601 -2.50475 2.53995 0.07121 2.48737 -0.00716 -0.07516 -2.56969 -2.52511 -0.00629 0.01733 2.53615 0.91976 3.03464 -1.17225 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 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 -0.00001 0.00001 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 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 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2.07508 2.07761 2.05867 2.11151 2.11300 2.02464 2.12663 2.17297 1.98343 1.97468 2.15133 2.15683 2.02979 2.04094 1.78183 1.93513 1.85400 1.92371 1.92525 1.90713 1.91823 1.81499 2.27008 2.19789 1.92553 2.17399 2.18085 2.27208 1.87805 2.13306 1.87757 2.13266 2.27284 1.92792 2.16200 2.19233 2.02436 2.20038 2.05844 2.09639 2.08431 2.06581 1.97375 1.97775 2.05285 2.05392 2.09052 2.06136 1.98041 2.06458 2.04631 2.05959 2.06631 1.99065 1.93091 1.92302 1.90339 1.89138 1.90601 1.90893 0.93395 1.91693 1.95005 1.90312 1.91410 1.89716 1.89604 1.90279 2.85088 2.44196 2.09318 -1.04314 -3.13668 -0.01551 0.01035 3.13152 1.37850 -1.06347 0.07527 -3.03915 -3.08526 0.08350 3.12957 1.01985 -0.03930 -2.14901 0.95506 3.04698 -1.15894 -3.08521 -0.99329 1.08397 -1.28566 2.76168 -0.03580 3.02853 3.08405 -0.13481 0.03206 -3.06535 -3.08898 0.09679 3.00346 -0.14043 -0.16419 2.97510 0.02689 -3.12890 -3.03707 0.09032 1.38071 -2.80502 -0.72268 -1.84931 0.24815 2.33050 3.13484 0.00898 -0.00601 -3.13186 -0.01693 3.07954 3.12534 -0.06137 -1.01682 1.07428 -3.11349 2.17570 -2.01639 0.07903 2.07225 -3.00829 -0.47456 -1.07168 0.13097 2.66470 -0.03605 -2.50479 2.53986 0.07112 2.48741 -0.00712 -0.07511 -2.56963 -2.52506 -0.00624 0.01736 2.53618 0.91969 3.03456 -1.17237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001706 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.884968e-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 R38 R39 1 1 1 2 4 4 6 6 7 7 9 9 9 13 13 13 14 14 15 15 15 16 19 20 20 22 22 22 23 23 23 24 24 30 30 30 34 34 34 2 3 4 32 5 6 7 8 9 32 10 11 12 14 19 20 16 34 16 17 19 18 30 21 22 23 24 25 24 26 27 28 29 31 32 33 35 36 37 1.0924 1.0918 1.3325 2.817 1.0924 1.4848 1.3384 1.2055 1.4183 2.6604 1.0992 1.096 1.0995 1.3895 1.3879 1.5112 1.3782 1.4419 1.356 1.0862 1.3762 1.0861 1.4395 1.2174 1.5751 1.5242 1.5158 1.0951 1.493 1.0922 1.0939 1.0937 1.094 1.1003 1.1009 1.0976 1.1009 1.0981 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 5 4 4 7 6 6 9 7 7 7 10 10 11 14 14 19 13 13 16 16 16 17 14 14 15 13 13 15 13 13 21 20 20 20 23 24 22 22 24 24 26 22 22 23 23 28 19 19 19 31 31 32 2 2 14 14 14 35 35 36 1 1 1 2 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 22 22 22 22 22 23 23 23 23 23 24 24 24 24 24 30 30 30 30 30 30 32 32 34 34 34 34 34 34 3 4 4 32 5 6 6 7 8 8 9 32 32 10 11 12 11 12 12 19 20 20 16 34 34 17 19 19 15 18 18 15 30 30 21 22 22 23 24 25 25 25 26 27 26 27 27 28 29 28 29 29 31 32 33 32 33 33 7 30 35 36 37 36 37 37 117.952 120.98 121.0673 116.0134 121.8475 124.5008 113.6426 113.1412 123.2622 123.5771 116.2981 116.9523 102.0685 110.8746 106.2259 110.2186 110.3092 109.2717 109.9071 103.9916 130.067 125.9289 110.3245 124.5616 124.9521 130.18 107.604 122.216 107.5773 122.193 130.2236 110.4617 123.8722 125.6123 115.9889 126.0754 117.9356 120.1141 119.4219 118.365 113.0855 113.3138 117.6177 117.6814 119.7748 118.1092 113.4705 118.2914 117.2457 118.0076 118.3891 114.0557 110.6338 110.1772 109.0558 108.3718 109.2075 109.373 53.5146 109.8175 111.7301 109.0398 109.6705 108.6989 108.6357 109.0215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 7 32 30 2 -1 163.3321 -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 3 4 2 2 3 3 1 1 1 1 5 5 4 4 8 8 6 6 6 32 32 32 6 9 19 19 20 20 14 14 20 20 14 14 19 19 13 13 34 34 13 13 13 16 16 16 17 17 19 19 16 16 17 17 13 13 13 15 15 15 13 13 13 21 21 21 20 20 25 25 20 20 25 25 26 26 27 27 19 31 1 1 1 1 1 1 2 2 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 30 30 2 2 4 4 4 4 32 32 6 6 6 6 7 7 7 7 9 9 9 9 9 9 32 32 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 34 34 34 34 34 34 16 16 16 16 19 19 19 19 30 30 30 30 30 30 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 32 32 32 32 5 6 5 6 7 30 7 8 7 8 9 32 9 32 10 11 12 10 11 12 2 2 16 34 16 34 15 30 15 30 21 22 21 22 15 18 15 18 35 36 37 35 36 37 14 18 14 18 13 30 13 30 31 32 33 31 32 33 23 24 25 23 24 25 26 27 26 27 28 29 28 29 28 29 28 29 2 2 119.9538 -59.743 -179.7168 -0.888 0.5959 179.4246 78.9655 -60.9798 4.3088 -174.1329 -176.7772 4.781 179.3088 58.4501 -2.2551 -123.1138 54.7117 174.5702 -66.4115 -176.7774 -56.9189 62.0994 -73.6644 158.2399 -2.0465 173.5181 176.7009 -7.7345 1.8359 -175.6263 -176.9802 5.5576 172.0879 -8.0409 -9.4132 170.458 1.534 -179.2774 -174.0095 5.179 79.112 -160.7134 -41.4045 -105.9641 14.2105 133.5194 179.6181 0.5175 -0.3383 -179.4389 -0.9731 176.435 179.0663 -3.5256 -58.2784 61.5351 -178.4101 124.6466 -115.5399 4.5149 118.7434 -172.3505 -27.1795 -61.3876 7.5185 152.6894 -2.0631 -143.5115 145.5282 4.0798 142.5157 -0.4103 -4.3064 -147.2324 -144.6781 -0.3602 0.9928 145.3108 52.6982 173.8722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0291111853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.95159999999993 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0.000000 1.092406 0.000000 1.091837 1.871790 0.000000 1.332495 2.113629 2.114049 0.000000 2.122468 3.095650 2.472355 1.092356 0.000000 2.494303 2.750897 3.485918 1.484816 2.167676 0.000000 2.770120 2.469933 3.861647 2.357559 3.312445 1.338425 0.000000 3.583112 3.947315 4.480730 2.370963 2.585446 1.205522 2.242629 0.000000 4.188199 3.811978 5.279838 3.668331 4.501767 2.341979 1.418266 2.647385 0.000000 4.686399 4.427245 5.758360 4.012796 4.715513 2.616262 2.081060 2.567489 1.099234 0.000000 4.610935 3.988069 5.681430 4.375350 5.320298 3.229839 2.020218 3.709656 1.095966 1.801594 0.000000 4.695298 4.423017 5.761302 4.045508 4.757993 2.689124 2.073195 2.740429 1.099469 1.793021 1.797375 0.000000 3.709732 3.935098 4.253695 3.339610 3.650205 3.351026 3.598404 3.820591 4.319957 5.146467 4.887987 3.887849 0.000000 3.772563 4.328310 4.022962 3.339917 3.250496 3.782598 4.403929 4.145211 5.309026 5.991604 5.992106 4.966957 1.389459 0.000000 3.260897 3.476415 3.274062 3.657084 3.986333 4.407010 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5.314407 4.239584 4.120735 2.495121 3.583478 2.504717 3.598350 2.805568 4.630876 1.439544 3.079303 2.746282 4.649537 5.636129 5.550971 5.227370 5.441823 6.579153 6.463078 5.286370 0.000000 4.851337 4.403400 5.458919 5.056654 5.799021 4.847424 4.231664 5.594640 4.597689 5.684206 4.524154 4.246756 2.811537 4.027481 3.245329 4.225186 3.590790 5.271856 2.097466 3.003401 2.475735 4.479405 5.552291 5.178506 5.073880 5.472387 6.545261 6.012548 4.800215 1.100326 0.000000 3.439192 2.816985 4.223872 3.725902 4.655604 3.478028 2.660363 4.420962 3.266003 4.330986 3.176271 3.296084 2.825451 3.983109 3.191279 4.161069 3.531622 5.192151 2.092234 3.109428 2.557831 4.645446 5.359896 5.426533 5.389063 4.963891 6.331878 6.432076 5.079920 1.100869 1.784993 0.000000 4.003015 3.438299 4.388145 4.661294 5.467019 4.887616 4.272809 5.898261 5.045319 6.091625 4.897362 5.063570 3.377330 4.241066 2.601933 3.904427 2.446874 4.819103 2.075724 4.149734 3.833878 5.714198 6.719769 6.640057 6.229729 6.503930 7.645426 7.534648 6.359430 1.097562 1.791644 1.793925 0.000000 4.598741 5.322056 4.827486 3.829892 3.373338 4.157632 5.069926 4.127793 5.848835 6.332667 6.698950 5.428419 2.506560 1.441918 3.597025 2.501134 4.628152 2.796916 3.587264 3.184232 4.364025 3.205833 4.073033 4.688817 2.746618 4.478458 4.197202 5.182514 5.418168 4.925677 5.285498 5.198947 5.655728 0.000000 5.632729 6.287470 5.869291 4.880878 4.460891 5.061083 5.889365 4.927531 6.513898 7.020949 7.346903 5.940001 2.978357 2.113390 4.206535 3.149926 5.229402 3.397996 4.123290 3.396236 4.606990 3.087539 4.100946 4.465623 2.306247 4.744794 4.138970 4.747755 5.286103 5.413684 5.573925 5.795688 6.176954 1.100864 0.000000 4.697290 5.567782 4.701984 4.001058 3.313520 4.627574 5.656337 4.629334 6.575859 6.991662 7.438192 6.281703 3.365794 2.077973 3.889829 2.605148 4.802707 2.467025 4.217802 4.225461 5.372258 4.276089 5.015492 5.740043 3.771872 5.360026 5.012230 6.199917 6.492690 5.618074 6.100902 5.903137 6.216115 1.098085 1.786837 0.000000 4.495106 5.206626 4.903713 3.473088 3.002191 3.511244 4.535713 3.233606 5.186399 5.532832 6.131406 4.763415 2.713889 2.086886 4.193926 3.275157 5.244657 3.678622 3.930506 2.981796 4.114419 2.766930 3.268518 4.162214 2.499931 3.582943 3.318499 4.724858 4.923933 5.117982 5.484853 5.166741 5.954868 1.099420 1.787214 1.789262 0.000000 C12H20BN2O2(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 0 214.95159999999993 AuxInfo=1/0/N:30,34,23,24,15,16,22,13,20,19,14;1,9,4,6,8,7/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3,4.3,5.1/rA:37nC3HHC3HC3OO1CHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;s14s15;s15;s16;s13s15;s13;s20;s20;s22;s22s23;s22;s23;s23;s24;s24;s19;s30;s30;s30;s14;s34;s34;s34;/rC:-2.3933,-1.7534,.8137;-2.4099,-2.2775,-.1447;-3.3482,-1.4503,1.2478;-1.2423,-1.4871,1.4299;-1.2094,-.968,2.3905;.096,-1.8736,.9159;.0497,-2.4473,-.2925;1.1154,-1.7127,1.5389;1.2944,-2.8299,-.8545;1.8495,-3.4847,-.1679;1.0602,-3.3632,-1.7829;1.9005,-1.9399,-1.0768;-.4422,1.1106,-.5103;-.9816,1.7389,.6055;-2.7091,1.1512,-.6345;-2.3563,1.779,.5145;-3.6916,.969,-1.0603;-2.9737,2.2393,1.2804;-1.5527,.7329,-1.2522;1.0011,.8871,-.8979;1.1892,.1712,-1.8645;2.261,1.493,-.1722;3.2961,.5706,.461;3.6337,1.3135,-.7893;2.147,2.4418,.3627;3.109,-.5046,.4192;3.7624,.8957,1.3956;4.3459,2.1405,-.7188;3.6918,.7537,-1.7273;-1.4824,-.0399,-2.4648;-.8631,.4728,-3.216;-1.0362,-1.0256,-2.2615;-2.4961,-.1743,-2.8633;-.2154,2.1894,1.7409;.2911,3.1454,1.5373;-.8894,2.3235,2.5974;.5441,1.4369,1.9969; 0.5203670 0.4362447 0.3378109 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= 355 355 355 355 355 MxSgAt= 37 MxSgA2= 37. 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= 354 354 354 354 354 MxSgAt= 37 MxSgA2= 37. 1 0.7601 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 C H H C H C O O C H H H C N C C H H N B H C C C H H H H H C H H H C H H H 13 1 1 13 1 13 17 17 13 1 1 1 13 14 13 13 1 1 14 11 1 13 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.00053 0.00013 0.00005 0.00153 -0.00008 -0.00021 0.00107 0.00028 0.00003 0.00000 0.00000 0.00000 0.01929 0.06485 -0.00266 -0.00254 -0.00057 -0.00063 0.06915 0.16270 -0.00476 -0.02172 0.01063 0.03425 0.00014 -0.00015 0.00077 0.00035 -0.00028 -0.01008 0.00434 0.00316 0.00011 -0.00949 0.00331 0.00017 0.00403 -0.59266 0.58948 0.20556 1.71787 -0.37664 -0.24148 -0.65087 -0.17061 0.03470 0.00199 0.00981 0.01009 21.68525 20.95320 -2.99512 -2.85289 -2.54234 -2.83779 22.34340 233.37220 -21.29517 -24.41343 11.94541 38.50656 0.60417 -0.66698 3.43269 1.54853 -1.25819 -11.33374 19.39779 14.10959 0.50394 -10.66371 14.79446 0.76008 18.00311 -0.21148 0.21034 0.07335 0.61298 -0.13439 -0.08616 -0.23225 -0.06088 0.01238 0.00071 0.00350 0.00360 7.73784 7.47662 -1.06873 -1.01798 -0.90717 -1.01259 7.97268 83.27301 -7.59864 -8.71132 4.26242 13.74010 0.21558 -0.23800 1.22487 0.55255 -0.44895 -4.04416 6.92161 5.03465 0.17982 -3.80508 5.27903 0.27121 6.42396 -0.19769 0.19663 0.06857 0.57302 -0.12563 -0.08055 -0.21711 -0.05691 0.01158 0.00066 0.00327 0.00337 7.23342 6.98924 -0.99906 -0.95162 -0.84803 -0.94659 7.45296 77.84459 -7.10330 -8.14344 3.98456 12.84440 0.20153 -0.22248 1.14502 0.51653 -0.41969 -3.78053 6.47040 4.70645 0.16810 -3.55703 4.93490 0.25353 6.00519 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 0.002510 0.001190 -0.000899 0.002072 0.000683 0.002230 0.002953 0.000516 0.001288 0.000833 0.001056 0.001254 0.059692 -0.020120 0.007660 0.001529 -0.003093 0.003679 -0.030818 0.026025 0.018733 0.000156 0.003062 -0.009669 -0.004033 0.002534 -0.000851 -0.001502 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NGot= 1572864000 LenX= 1572602896 LenY= 1572476430 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. 0.7567 (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 C H H C H C O O C H H H C N C C H H N B H C C C H H H H H C H H H C H H H 13 1 1 13 1 13 17 17 13 1 1 1 13 14 13 13 1 1 14 11 1 13 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.00012 0.00002 0.00011 0.00088 -0.00004 -0.00005 0.00635 0.00570 0.00258 -0.00003 -0.00001 -0.00007 -0.01686 0.06277 -0.00574 -0.00366 -0.00043 -0.00055 0.06464 0.04001 -0.00561 -0.02237 0.03606 0.00663 0.00165 -0.00058 0.00032 0.00031 -0.00021 -0.00896 0.00278 0.00324 0.00005 -0.00800 0.00407 0.00065 0.00209 -0.13081 0.09447 0.49678 0.99162 -0.16411 -0.05280 -3.84947 -3.45601 2.89741 -0.14772 -0.03453 -0.33281 -18.95440 20.28118 -6.45316 -4.11217 -1.93983 -2.45691 20.88599 57.38214 -25.07773 -25.14954 40.53430 7.45410 7.37341 -2.61264 1.44092 1.36562 -0.95512 -10.07317 12.43578 14.50200 0.21894 -8.99041 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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)|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)|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) 0 2-A -753.272186 0.75665 0. 0.750034 8.454E-9 7.001E-6 1.8681776,1.2670005,-3.1351781,2.4770723,-7.5218609,-1.4586059 C01 [X(C12H20B1N2O2)] 0.7298331 -1.6024832 -0.7816129 0.000005993 0.000005865 0.000006321 -0.000007201 -0.000009688 -0.000003172 -0.000000056 -0.000004586 -0.000001781 -0.000002292 0.000003439 -0.000000615 0.000001302 0.000002831 0.000000939 0.000005873 0.000014812 -0.000015886 0.000004202 -0.000018350 0.000029415 0.000000450 0.000004498 0.000003314 -0.000003239 0.000006565 -0.000013730 -0.000002429 -0.000001125 0.000000542 0.000002244 0.000000768 0.000002011 -0.000004209 0.000000855 0.000000317 0.000018314 0.000018677 0.000004669 -0.000012971 -0.000014080 -0.000020196 -0.000017702 0.000002042 -0.000009868 0.000015132 0.000003658 0.000015687 -0.000000205 0.000000270 -0.000000212 -0.000002504 -0.000000204 -0.000002307 0.000001048 -0.000011881 0.000000392 -0.000001577 -0.000000324 -0.000004548 -0.000001009 -0.000000301 0.000002737 -0.000005497 -0.000002221 0.000001527 -0.000001511 -0.000006313 0.000004149 0.000001212 0.000006774 0.000000866 0.000001994 -0.000002711 -0.000001138 -0.000002183 0.000003017 -0.000004804 0.000000205 -0.000001704 0.000001024 -0.000001378 0.000000212 0.000001755 0.000001843 -0.000003147 -0.000001295 0.000008342 0.000005958 0.000001449 -0.000002708 -0.000000132 -0.000003172 -0.000000927 -0.000007979 -0.000006427 0.000001758 0.000002306 0.000000799 -0.000001921 -0.000002437 0.000002553 0.000000685 0.000001152 0.000004549 0.000001397 0.000002112 0.000000779 -0.000000474 0.000001373 0.000003357 214.95159999999993 AuxInfo=1/0/N:30,34,23,24,15,16,22,13,20,19,14;1,9,4,6,8,7/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3,4.3,5.1/rA:37nC3HHC3HC3OO1CHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;s14s15;s15;s16;s13s15;s13;s20;s20;s22;s22s23;s22;s23;s23;s24;s24;s19;s30;s30;s30;s14;s34;s34;s34;/rC:-.5539,-2.0589,-2.2321;-1.0863,-2.7025,-1.528;.1094,-2.5332,-2.9581;-.7054,-.7354,-2.2011;-.1837,-.079,-2.9012;-1.5945,-.0126,-1.2567;-2.1756,-.8184,-.3599;-1.7936,1.175,-1.3136;-3.0285,-.1944,.5859;-3.8042,.3993,.082;-3.486,-1.0036,1.1665;-2.4453,.4595,1.2502;1.2884,-.254,.4344;2.1348,.0445,-.6263;2.1705,-2.1537,-.4426;2.6831,-1.1104,-1.141;2.3471,-3.2204,-.5458;3.3838,-1.0985,-1.9708;1.3144,-1.6399,.5046;.5177,.666,1.3526;-.2693,.1276,2.1094;.6457,2.2347,1.4147;-.5609,3.1133,1.106;-.0706,2.9974,2.5114;1.5962,2.6912,1.119;-1.4877,2.6156,.8121;-.383,4.0523,.5738;.4309,3.863,2.9534;-.6629,2.414,3.2224;.5052,-2.4127,1.4103;.7047,-2.1224,2.4527;-.5628,-2.2457,1.202;.7393,-3.4772,1.2808;2.3274,1.3651,-1.1724;3.01,1.9668,-.5528;2.7526,1.2771,-2.181;1.3603,1.8842,-1.2353; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 105 C1[X(C12H20BN2O2)] 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 0 214.95159999999993 AuxInfo=1/0/N:30,34,23,24,15,16,22,13,20,19,14;1,9,4,6,8,7/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3,4.3,5.1/rA:37nC3HHC3HC3OO1CHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;s14s15;s15;s16;s13s15;s13;s20;s20;s22;s22s23;s22;s23;s23;s24;s24;s19;s30;s30;s30;s14;s34;s34;s34;/rC:-.5539,-2.0589,-2.2321;-1.0863,-2.7025,-1.528;.1094,-2.5332,-2.9581;-.7054,-.7354,-2.2011;-.1837,-.079,-2.9012;-1.5945,-.0126,-1.2567;-2.1756,-.8184,-.3599;-1.7936,1.175,-1.3136;-3.0285,-.1944,.5859;-3.8042,.3993,.082;-3.486,-1.0036,1.1665;-2.4453,.4595,1.2502;1.2884,-.254,.4344;2.1348,.0445,-.6263;2.1705,-2.1537,-.4426;2.6831,-1.1104,-1.141;2.3471,-3.2204,-.5458;3.3838,-1.0985,-1.9708;1.3144,-1.6399,.5046;.5177,.666,1.3526;-.2693,.1276,2.1094;.6457,2.2347,1.4147;-.5609,3.1133,1.106;-.0706,2.9974,2.5114;1.5962,2.6912,1.119;-1.4877,2.6156,.8121;-.383,4.0523,.5738;.4309,3.863,2.9534;-.6629,2.414,3.2224;.5052,-2.4127,1.4103;.7047,-2.1224,2.4527;-.5628,-2.2457,1.202;.7393,-3.4772,1.2808;2.3274,1.3651,-1.1724;3.01,1.9668,-.5528;2.7526,1.2771,-2.181;1.3603,1.8842,-1.2353; 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 12 1 1 12 1 12 16 16 12 1 1 1 12 14 12 12 1 1 14 11 1 12 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 1 1 1 0 2 0 0 1 1 2 3 1 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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: "67_a_OlefCOOMe.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 R38 R39 1 1 1 2 4 4 6 6 7 7 9 9 9 13 13 13 14 14 15 15 15 16 19 20 20 22 22 22 23 23 23 24 24 30 30 30 34 34 34 2 3 4 32 5 6 7 8 9 32 10 11 12 14 19 20 16 34 16 17 19 18 30 21 22 23 24 25 24 26 27 28 29 31 32 33 35 36 37 1.0924 1.0918 1.3325 2.817 1.0924 1.4848 1.3384 1.2055 1.4183 2.6604 1.0992 1.096 1.0995 1.3895 1.3879 1.5112 1.3782 1.4419 1.356 1.0862 1.3762 1.0861 1.4395 1.2174 1.5751 1.5242 1.5158 1.0951 1.493 1.0922 1.0939 1.0937 1.094 1.1003 1.1009 1.0976 1.1009 1.0981 1.0994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 5 4 4 7 6 6 9 7 7 7 10 10 11 14 14 19 13 13 16 16 16 17 14 14 15 13 13 15 13 13 21 20 20 20 23 24 22 22 24 24 26 22 22 23 23 28 19 19 19 31 31 32 2 2 14 14 14 35 35 36 1 1 1 2 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 22 22 22 22 22 23 23 23 23 23 24 24 24 24 24 30 30 30 30 30 30 32 32 34 34 34 34 34 34 3 4 4 32 5 6 6 7 8 8 9 32 32 10 11 12 11 12 12 19 20 20 16 34 34 17 19 19 15 18 18 15 30 30 21 22 22 23 24 25 25 25 26 27 26 27 27 28 29 28 29 29 31 32 33 32 33 33 7 30 35 36 37 36 37 37 117.952 120.98 121.0673 116.0134 121.8475 124.5008 113.6426 113.1412 123.2622 123.5771 116.2981 116.9523 102.0685 110.8746 106.2259 110.2186 110.3092 109.2717 109.9071 103.9916 130.067 125.9289 110.3245 124.5616 124.9521 130.18 107.604 122.216 107.5773 122.193 130.2236 110.4617 123.8722 125.6123 115.9889 126.0754 117.9356 120.1141 119.4219 118.365 113.0855 113.3138 117.6177 117.6814 119.7748 118.1092 113.4705 118.2914 117.2457 118.0076 118.3891 114.0557 110.6338 110.1772 109.0558 108.3718 109.2075 109.373 53.5146 109.8175 111.7301 109.0398 109.6705 108.6989 108.6357 109.0215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 7 7 32 32 30 30 2 2 -1 -2 163.3321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 139.9453 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 3 4 2 2 3 3 1 1 1 1 5 5 4 4 8 8 6 6 6 32 32 32 6 9 19 19 20 20 14 14 20 20 14 14 19 19 13 13 34 34 13 13 13 16 16 16 17 17 19 19 16 16 17 17 13 13 13 15 15 15 13 13 13 21 21 21 20 20 25 25 20 20 25 25 26 26 27 27 19 31 33 1 1 1 1 1 1 2 2 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 30 30 30 2 2 4 4 4 4 32 32 6 6 6 6 7 7 7 7 9 9 9 9 9 9 32 32 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 34 34 34 34 34 34 16 16 16 16 19 19 19 19 30 30 30 30 30 30 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 32 32 32 32 32 5 6 5 6 7 30 7 8 7 8 9 32 9 32 10 11 12 10 11 12 2 2 16 34 16 34 15 30 15 30 21 22 21 22 15 18 15 18 35 36 37 35 36 37 14 18 14 18 13 30 13 30 31 32 33 31 32 33 23 24 25 23 24 25 26 27 26 27 28 29 28 29 28 29 28 29 2 2 2 119.9538 -59.743 -179.7168 -0.888 0.5959 179.4246 78.9655 -60.9798 4.3088 -174.1329 -176.7772 4.781 179.3088 58.4501 -2.2551 -123.1138 54.7117 174.5702 -66.4115 -176.7774 -56.9189 62.0994 -73.6644 158.2399 -2.0465 173.5181 176.7009 -7.7345 1.8359 -175.6263 -176.9802 5.5576 172.0879 -8.0409 -9.4132 170.458 1.534 -179.2774 -174.0095 5.179 79.112 -160.7134 -41.4045 -105.9641 14.2105 133.5194 179.6181 0.5175 -0.3383 -179.4389 -0.9731 176.435 179.0663 -3.5256 -58.2784 61.5351 -178.4101 124.6466 -115.5399 4.5149 118.7434 -172.3505 -27.1795 -61.3876 7.5185 152.6894 -2.0631 -143.5115 145.5282 4.0798 142.5157 -0.4103 -4.3064 -147.2324 -144.6781 -0.3602 0.9928 145.3108 52.6982 173.8722 -67.1648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00078 0.00109 0.00135 0.00168 0.00249 0.00295 0.00453 0.00497 0.00822 0.01094 0.01171 0.01429 0.01466 0.01598 0.01719 0.01779 0.01792 0.01950 0.02244 0.02310 0.02466 0.02655 0.02760 0.02932 0.03235 0.03491 0.04085 0.04481 0.04732 0.05092 0.05521 0.05771 0.05978 0.06036 0.06114 0.06219 0.06257 0.06345 0.06899 0.08247 0.08889 0.10190 0.10367 0.10491 0.10649 0.10719 0.11773 0.13149 0.13320 0.13353 0.14265 0.15048 0.15566 0.15901 0.16229 0.17881 0.18471 0.18664 0.18833 0.19487 0.21900 0.21957 0.22897 0.23718 0.24697 0.25459 0.25662 0.26285 0.27871 0.28970 0.29796 0.31283 0.31788 0.33402 0.33828 0.34101 0.34544 0.34632 0.34774 0.34998 0.35122 0.35162 0.35442 0.35637 0.35759 0.35823 0.35966 0.36534 0.36662 0.36803 0.37785 0.38128 0.38305 0.39435 0.40361 0.41923 0.44342 0.45644 0.46141 0.52276 0.54517 0.56570 0.63623 0.92631 Angle between quadratic step and forces= 72.54 degrees. 1 2 3 0.00228758 0.00000792 0.00000000 0.00000208 0.00000044 0.00000044 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 R38 R39 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 2.06435 2.06327 2.51805 5.32333 2.06425 2.80590 2.52926 2.27811 2.68013 5.02736 2.07725 2.07108 2.07770 2.62570 2.62275 2.85568 2.60449 2.72483 2.56248 2.05262 2.60073 2.05250 2.72034 2.30056 2.97654 2.88035 2.86436 2.06946 2.82128 2.06395 2.06722 2.06676 2.06727 2.07931 2.08034 2.07409 2.08033 2.07508 2.07760 2.05865 2.11150 2.11302 2.02482 2.12664 2.17295 1.98344 1.97469 2.15133 2.15683 2.02979 2.04120 1.78143 1.93513 1.85399 1.92368 1.92526 1.90715 1.91824 1.81500 2.27010 2.19787 1.92553 2.17401 2.18082 2.27207 1.87804 2.13307 1.87758 2.13267 2.27283 1.92792 2.16198 2.19235 2.02439 2.20043 2.05836 2.09639 2.08431 2.06586 1.97371 1.97770 2.05282 2.05393 2.09046 2.06139 1.98043 2.06457 2.04632 2.05962 2.06628 1.99065 1.93092 1.92296 1.90338 1.89144 1.90603 1.90892 0.93401 1.91668 1.95006 1.90310 1.91411 1.89715 1.89605 1.90278 2.85068 2.44251 2.09359 -1.04271 -3.13665 -0.01550 0.01040 3.13155 1.37821 -1.06430 0.07520 -3.03919 -3.08534 0.08344 3.12953 1.02015 -0.03936 -2.14874 0.95490 3.04682 -1.15910 -3.08535 -0.99342 1.08384 -1.28569 2.76181 -0.03572 3.02846 3.08401 -0.13499 0.03204 -3.06526 -3.08889 0.09700 3.00350 -0.14034 -0.16429 2.97505 0.02677 -3.12898 -3.03704 0.09039 1.38077 -2.80498 -0.72264 -1.84942 0.24802 2.33035 3.13493 0.00903 -0.00590 -3.13180 -0.01698 3.07937 3.12530 -0.06153 -1.01715 1.07399 -3.11384 2.17549 -2.01655 0.07880 2.07246 -3.00808 -0.47437 -1.07142 0.13122 2.66493 -0.03601 -2.50475 2.53995 0.07121 2.48737 -0.00716 -0.07516 -2.56969 -2.52511 -0.00629 0.01733 2.53615 0.91976 3.03464 -1.17225 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 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 -0.00001 0.00001 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 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 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00641 -0.00000 -0.00001 0.00006 -0.00000 -0.00002 -0.00090 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 0.00006 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00005 0.00008 -0.00003 -0.00274 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00009 -0.00148 0.00354 0.00001 -0.00001 0.00008 -0.00000 -0.00002 -0.00007 -0.00001 -0.00000 0.00002 0.00002 -0.00006 0.00009 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00013 0.00010 0.00023 0.00006 -0.00020 -0.00002 0.00006 0.00010 -0.00005 0.00010 -0.00008 -0.00003 0.00008 -0.00009 0.00001 -0.00002 0.00000 -0.00008 0.00004 -0.00000 -0.00001 -0.00001 0.00006 0.00087 0.00329 -0.00003 0.00003 -0.00000 0.00000 -0.00003 0.00003 0.00416 -0.00139 -0.00220 -0.00239 0.00026 -0.00001 0.00007 -0.00021 0.00208 0.00347 0.00232 0.00231 0.00207 0.00205 0.00035 -0.00331 0.00037 -0.00329 0.00123 0.00123 0.00119 0.00208 0.00208 0.00204 0.00025 -0.00152 0.00007 0.00067 0.00045 0.00105 -0.00020 0.00030 -0.00056 -0.00006 -0.00064 -0.00078 -0.00018 -0.00032 0.00008 -0.00001 -0.00051 -0.00061 -0.00046 -0.00046 -0.00040 0.00022 0.00023 0.00028 -0.00004 0.00006 -0.00020 -0.00010 0.00025 -0.00026 0.00011 -0.00040 0.00108 0.00105 0.00114 0.00166 0.00163 0.00172 -0.00096 -0.00084 -0.00096 -0.00110 -0.00098 -0.00110 -0.00009 -0.00011 -0.00016 -0.00018 -0.00025 -0.00024 -0.00004 -0.00004 0.00017 0.00017 0.00013 0.00012 0.00061 0.00053 0.00055 0.00003 0.00001 0.00000 -0.00641 -0.00000 -0.00001 0.00006 -0.00000 -0.00002 -0.00090 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 0.00006 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00005 0.00007 -0.00003 -0.00274 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00009 -0.00148 0.00354 0.00001 -0.00001 0.00008 -0.00000 -0.00002 -0.00007 -0.00001 -0.00000 0.00002 0.00002 -0.00006 0.00009 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00013 0.00010 0.00023 0.00006 -0.00020 -0.00002 0.00006 0.00010 -0.00005 0.00010 -0.00008 -0.00003 0.00008 -0.00009 0.00001 -0.00002 0.00000 -0.00008 0.00004 -0.00000 -0.00001 -0.00001 0.00006 0.00087 0.00329 -0.00003 0.00003 -0.00000 0.00000 -0.00003 0.00003 0.00416 -0.00139 -0.00220 -0.00239 0.00026 -0.00001 0.00007 -0.00021 0.00208 0.00347 0.00232 0.00231 0.00207 0.00205 0.00035 -0.00331 0.00037 -0.00329 0.00123 0.00123 0.00118 0.00208 0.00208 0.00204 0.00025 -0.00152 0.00007 0.00067 0.00045 0.00105 -0.00020 0.00030 -0.00056 -0.00006 -0.00064 -0.00078 -0.00018 -0.00032 0.00008 -0.00001 -0.00051 -0.00061 -0.00046 -0.00046 -0.00040 0.00022 0.00023 0.00028 -0.00004 0.00006 -0.00020 -0.00010 0.00025 -0.00026 0.00011 -0.00040 0.00108 0.00105 0.00114 0.00166 0.00163 0.00172 -0.00096 -0.00084 -0.00096 -0.00110 -0.00098 -0.00110 -0.00009 -0.00011 -0.00016 -0.00018 -0.00025 -0.00024 -0.00004 -0.00004 0.00017 0.00017 0.00013 0.00012 0.00061 0.00053 0.00055 2.06437 2.06328 2.51806 5.31692 2.06425 2.80589 2.52932 2.27810 2.68011 5.02646 2.07726 2.07107 2.07769 2.62566 2.62275 2.85572 2.60450 2.72482 2.56248 2.05262 2.60070 2.05250 2.72034 2.30056 2.97660 2.88036 2.86432 2.06949 2.82130 2.06395 2.06722 2.06676 2.06727 2.07929 2.08037 2.07409 2.08034 2.07508 2.07760 2.05860 2.11157 2.11300 2.02207 2.12663 2.17295 1.98345 1.97468 2.15135 2.15681 2.02970 2.03972 1.78497 1.93514 1.85398 1.92376 1.92526 1.90713 1.91817 1.81499 2.27010 2.19789 1.92555 2.17395 2.18091 2.27206 1.87806 2.13306 1.87755 2.13268 2.27285 1.92793 2.16197 2.19233 2.02442 2.20030 2.05846 2.09662 2.08436 2.06566 1.97369 1.97776 2.05291 2.05388 2.09056 2.06131 1.98040 2.06466 2.04624 2.05963 2.06626 1.99065 1.93085 1.92300 1.90338 1.89143 1.90602 1.90898 0.93488 1.91996 1.95002 1.90313 1.91411 1.89716 1.89602 1.90282 2.85484 2.44112 2.09139 -1.04510 -3.13639 -0.01551 0.01047 3.13134 1.38029 -1.06083 0.07753 -3.03689 -3.08328 0.08549 3.12988 1.01684 -0.03899 -2.15203 0.95613 3.04805 -1.15791 -3.08327 -0.99134 1.08588 -1.28543 2.76029 -0.03565 3.02913 3.08447 -0.13394 0.03185 -3.06495 -3.08945 0.09694 3.00286 -0.14112 -0.16447 2.97474 0.02685 -3.12899 -3.03755 0.08978 1.38031 -2.80543 -0.72304 -1.84920 0.24825 2.33064 3.13488 0.00909 -0.00610 -3.13190 -0.01673 3.07911 3.12541 -0.06193 -1.01607 1.07504 -3.11270 2.17715 -2.01493 0.08052 2.07150 -3.00892 -0.47534 -1.07252 0.13025 2.66383 -0.03610 -2.50486 2.53979 0.07103 2.48712 -0.00740 -0.07520 -2.56973 -2.52494 -0.00612 0.01745 2.53627 0.92036 3.03517 -1.17170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.008529 0.002288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276322e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 355 A 338 A 338 565 355 64 63 1272.9266741289 37 37 37 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 -0.0330940350 0.000000 1.092406 0.000000 1.091837 1.871790 0.000000 1.332495 2.113629 2.114049 0.000000 2.122468 3.095650 2.472355 1.092356 0.000000 2.494303 2.750897 3.485918 1.484816 2.167676 0.000000 2.770120 2.469933 3.861647 2.357559 3.312445 1.338425 0.000000 3.583112 3.947315 4.480730 2.370963 2.585446 1.205522 2.242629 0.000000 4.188199 3.811978 5.279838 3.668331 4.501767 2.341979 1.418266 2.647385 0.000000 4.686399 4.427245 5.758360 4.012796 4.715513 2.616262 2.081060 2.567489 1.099234 0.000000 4.610935 3.988069 5.681430 4.375350 5.320298 3.229839 2.020218 3.709656 1.095966 1.801594 0.000000 4.695298 4.423017 5.761302 4.045508 4.757993 2.689124 2.073195 2.740429 1.099469 1.793021 1.797375 0.000000 3.709732 3.935098 4.253695 3.339610 3.650205 3.351026 3.598404 3.820591 4.319957 5.146467 4.887987 3.887849 0.000000 3.772563 4.328310 4.022962 3.339917 3.250496 3.782598 4.403929 4.145211 5.309026 5.991604 5.992106 4.966957 1.389459 0.000000 3.260897 3.476415 3.274062 3.657084 3.986333 4.407010 4.547247 5.249069 5.650265 6.518427 5.992236 5.567722 2.270636 2.206142 0.000000 3.545201 4.110040 3.456878 3.570232 3.518640 4.417727 4.929679 5.029330 6.036829 6.772029 6.587330 5.872215 2.271657 1.378234 1.356006 0.000000 3.550838 3.608417 3.361313 4.270001 4.671332 5.131418 5.124265 6.087267 6.271675 7.164852 6.470716 6.303499 3.298642 3.272852 1.086202 2.217924 0.000000 4.061546 4.769700 3.708706 4.111758 3.825204 5.145117 5.794787 5.692664 6.962130 7.623971 7.552795 6.839624 3.299810 2.162010 2.218250 1.086135 2.758220 0.000000 3.340054 3.320217 3.773662 3.495535 4.034904 3.769924 3.688102 4.570552 4.577857 5.526095 4.887383 4.370232 1.387899 2.188463 1.376248 2.204908 2.160503 3.271547 0.000000 4.628568 4.713511 5.383680 4.011062 4.375100 3.424951 3.519899 3.565112 3.728710 4.512697 4.341826 2.971957 1.511162 2.630073 3.728968 3.750038 4.696288 4.730023 2.582873 0.000000 4.869392 4.680578 5.736176 4.417651 5.015605 3.620335 3.259805 3.890761 3.168220 4.084103 3.537740 2.362917 2.319046 3.642930 4.203577 4.562336 5.010532 5.612222 2.864955 1.217402 0.000000 5.759635 6.002909 6.491699 4.870428 4.966669 4.147930 4.520001 3.810148 4.481874 4.994679 5.255397 3.568353 2.750968 3.343614 5.003221 4.676788 6.041239 5.483516 4.035846 1.575116 2.399941 0.000000 6.155851 6.406012 6.989230 5.076424 5.137127 4.052373 4.496036 3.336322 4.159359 4.351236 5.050607 3.258013 3.899999 4.436759 6.131841 5.780346 7.162460 6.539624 5.145055 2.685764 3.163250 1.524218 0.000000 6.949840 7.059498 7.780443 6.045162 6.226743 5.057733 5.218764 4.573893 4.758565 5.156722 5.429697 3.697434 4.090540 4.840250 6.346808 6.147914 7.338451 6.985640 5.239280 2.669109 2.904584 1.515753 1.492958 0.000000 6.198128 6.579841 6.791778 5.297394 5.196532 4.809903 5.360134 4.439329 5.477116 5.957595 6.283522 4.618658 3.039408 3.215759 5.122639 4.554289 6.187333 5.206204 4.383572 2.306350 3.321631 1.095114 2.198070 2.193323 0.000000 5.655986 5.824027 6.578426 4.573894 4.769630 3.346472 3.693174 2.586056 3.212730 3.288090 4.149441 2.399611 4.010513 4.669205 6.140217 5.923953 7.113965 6.728321 5.104494 2.848590 3.059015 2.249352 1.092196 2.245286 3.100024 0.000000 6.726777 7.109120 7.489079 5.543144 5.402105 4.619752 5.273478 3.719052 5.003383 5.029060 5.961769 4.197573 4.621443 4.882785 6.787294 6.244624 7.848537 6.869835 5.940334 3.589530 4.215965 2.251464 1.093924 2.228128 2.463114 1.827914 0.000000 7.932719 8.092583 8.715541 7.000357 7.084668 6.070187 6.299771 5.511903 5.833917 6.178842 6.497601 4.770490 4.902100 5.504361 7.124559 6.824322 8.129645 7.588404 6.087629 3.576413 3.893014 2.250565 2.226785 1.093681 2.468995 3.133980 2.522000 0.000000 7.054848 6.994591 7.954291 6.271776 6.628955 5.178719 5.056678 4.836282 4.398985 4.877442 4.886418 3.299575 4.324251 5.315454 6.505718 6.531214 7.416637 7.462109 5.265992 2.818777 2.573173 2.238854 2.231301 1.093950 3.099144 2.555508 3.126913 1.835282 0.000000 3.809699 3.354108 4.387930 4.161824 4.950710 4.157182 3.586293 5.057279 4.252882 5.314407 4.239584 4.120735 2.495121 3.583478 2.504717 3.598350 2.805568 4.630876 1.439544 3.079303 2.746282 4.649537 5.636129 5.550971 5.227370 5.441823 6.579153 6.463078 5.286370 0.000000 4.851337 4.403400 5.458919 5.056654 5.799021 4.847424 4.231664 5.594640 4.597689 5.684206 4.524154 4.246756 2.811537 4.027481 3.245329 4.225186 3.590790 5.271856 2.097466 3.003401 2.475735 4.479405 5.552291 5.178506 5.073880 5.472387 6.545261 6.012548 4.800215 1.100326 0.000000 3.439192 2.816985 4.223872 3.725902 4.655604 3.478028 2.660363 4.420962 3.266003 4.330986 3.176271 3.296084 2.825451 3.983109 3.191279 4.161069 3.531622 5.192151 2.092234 3.109428 2.557831 4.645446 5.359896 5.426533 5.389063 4.963891 6.331878 6.432076 5.079920 1.100869 1.784993 0.000000 4.003015 3.438299 4.388145 4.661294 5.467019 4.887616 4.272809 5.898261 5.045319 6.091625 4.897362 5.063570 3.377330 4.241066 2.601933 3.904427 2.446874 4.819103 2.075724 4.149734 3.833878 5.714198 6.719769 6.640057 6.229729 6.503930 7.645426 7.534648 6.359430 1.097562 1.791644 1.793925 0.000000 4.598741 5.322056 4.827486 3.829892 3.373338 4.157632 5.069926 4.127793 5.848835 6.332667 6.698950 5.428419 2.506560 1.441918 3.597025 2.501134 4.628152 2.796916 3.587264 3.184232 4.364025 3.205833 4.073033 4.688817 2.746618 4.478458 4.197202 5.182514 5.418168 4.925677 5.285498 5.198947 5.655728 0.000000 5.632729 6.287470 5.869291 4.880878 4.460891 5.061083 5.889365 4.927531 6.513898 7.020949 7.346903 5.940001 2.978357 2.113390 4.206535 3.149926 5.229402 3.397996 4.123290 3.396236 4.606990 3.087539 4.100946 4.465623 2.306247 4.744794 4.138970 4.747755 5.286103 5.413684 5.573925 5.795688 6.176954 1.100864 0.000000 4.697290 5.567782 4.701984 4.001058 3.313520 4.627574 5.656337 4.629334 6.575859 6.991662 7.438192 6.281703 3.365794 2.077973 3.889829 2.605148 4.802707 2.467025 4.217802 4.225461 5.372258 4.276089 5.015492 5.740043 3.771872 5.360026 5.012230 6.199917 6.492690 5.618074 6.100902 5.903137 6.216115 1.098085 1.786837 0.000000 4.495106 5.206626 4.903713 3.473088 3.002191 3.511244 4.535713 3.233606 5.186399 5.532832 6.131406 4.763415 2.713889 2.086886 4.193926 3.275157 5.244657 3.678622 3.930506 2.981796 4.114419 2.766930 3.268518 4.162214 2.499931 3.582943 3.318499 4.724858 4.923933 5.117982 5.484853 5.166741 5.954868 1.099420 1.787214 1.789262 0.000000 C12H20BN2O2(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 0 214.95159999999993 AuxInfo=1/0/N:30,34,23,24,15,16,22,13,20,19,14;1,9,4,6,8,7/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3,4.3,5.1/rA:37nC3HHC3HC3OO1CHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;s14s15;s15;s16;s13s15;s13;s20;s20;s22;s22s23;s22;s23;s23;s24;s24;s19;s30;s30;s30;s14;s34;s34;s34;/rC:-2.3933,-1.7534,.8137;-2.4099,-2.2775,-.1447;-3.3482,-1.4503,1.2478;-1.2423,-1.4871,1.4299;-1.2094,-.968,2.3905;.096,-1.8736,.9159;.0497,-2.4473,-.2925;1.1154,-1.7127,1.5389;1.2944,-2.8299,-.8545;1.8495,-3.4847,-.1679;1.0602,-3.3632,-1.7829;1.9005,-1.9399,-1.0768;-.4422,1.1106,-.5103;-.9816,1.7389,.6055;-2.7091,1.1512,-.6345;-2.3563,1.779,.5145;-3.6916,.969,-1.0603;-2.9737,2.2393,1.2804;-1.5527,.7329,-1.2522;1.0011,.8871,-.8979;1.1892,.1712,-1.8645;2.261,1.493,-.1722;3.2961,.5706,.461;3.6337,1.3135,-.7893;2.147,2.4418,.3627;3.109,-.5046,.4192;3.7624,.8957,1.3956;4.3459,2.1405,-.7188;3.6918,.7537,-1.7273;-1.4824,-.0399,-2.4648;-.8631,.4728,-3.216;-1.0362,-1.0256,-2.2615;-2.4961,-.1743,-2.8633;-.2154,2.1894,1.7409;.2911,3.1454,1.5373;-.8894,2.3235,2.5974;.5441,1.4369,1.9969; 0.5203670 0.4362447 0.3378109 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= 354 354 354 354 354 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -753.272186036850 -753.272186037 1 0.7566 7.451270506572e+02 -4.295418952763e+03 1.524126135975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572602896 LenY= 1572476430 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. 0.7566 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11160 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.49D-14 1.00D-09 XBig12= 1.89D+02 4.96D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.49D-14 1.00D-09 XBig12= 2.22D+01 8.26D-01. 111 vectors produced by pass 2 Test12= 3.49D-14 1.00D-09 XBig12= 8.05D-01 1.18D-01. 111 vectors produced by pass 3 Test12= 3.49D-14 1.00D-09 XBig12= 1.26D-02 1.64D-02. 111 vectors produced by pass 4 Test12= 3.49D-14 1.00D-09 XBig12= 1.38D-04 1.16D-03. 111 vectors produced by pass 5 Test12= 3.49D-14 1.00D-09 XBig12= 1.13D-06 7.04D-05. 111 vectors produced by pass 6 Test12= 3.49D-14 1.00D-09 XBig12= 9.71D-09 5.72D-06. 62 vectors produced by pass 7 Test12= 3.49D-14 1.00D-09 XBig12= 8.12D-11 5.97D-07. 6 vectors produced by pass 8 Test12= 3.49D-14 1.00D-09 XBig12= 6.68D-13 5.08D-08. 3 vectors produced by pass 9 Test12= 3.49D-14 1.00D-09 XBig12= 5.79D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.16D-15 Solved reduced A of dimension 848 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.34 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -753.272186 0.75665 0. 0.750034 3.488E-9 7.006E-6 0.3126277 0.3324628 -752.9397232 -752.9387791 -753.0101124 1.8681859,1.2669931,-3.1351789,2.4770745,-7.5218627,-1.4586068 C01 [X(C12H20B1N2O2)] 0.7298345 -1.6024826 -0.7816143 -0.0500219 -0.0522623 -0.1307784 -0.0554782 0.047576 0.0195837 -0.094415 -0.0595294 -0.0734261 0.0910436 -0.0085634 0.0594466 -0.0065937 0.0536916 0.0306357 0.0633092 0.0621481 0.0714628 0.0466639 0.0630076 0.0942678 0.0188109 0.0449409 -0.0076714 0.0632128 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Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C12H20BN2O2)] 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 0 214.95159999999993 AuxInfo=1/0/N:30,34,23,24,15,16,22,13,20,19,14;1,9,4,6,8,7/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3,4.3,5.1/rA:37nC3HHC3HC3OO1CHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;s14s15;s15;s16;s13s15;s13;s20;s20;s22;s22s23;s22;s23;s23;s24;s24;s19;s30;s30;s30;s14;s34;s34;s34;/rC:-.5539,-2.0589,-2.2321;-1.0863,-2.7025,-1.528;.1094,-2.5332,-2.9581;-.7054,-.7354,-2.2011;-.1837,-.079,-2.9012;-1.5945,-.0126,-1.2567;-2.1756,-.8184,-.3599;-1.7936,1.175,-1.3136;-3.0285,-.1944,.5859;-3.8042,.3993,.082;-3.486,-1.0036,1.1665;-2.4453,.4595,1.2502;1.2884,-.254,.4344;2.1348,.0445,-.6263;2.1705,-2.1537,-.4426;2.6831,-1.1104,-1.141;2.3471,-3.2204,-.5458;3.3838,-1.0985,-1.9708;1.3144,-1.6399,.5046;.5177,.666,1.3526;-.2693,.1276,2.1094;.6457,2.2347,1.4147;-.5609,3.1133,1.106;-.0706,2.9974,2.5114;1.5962,2.6912,1.119;-1.4877,2.6156,.8121;-.383,4.0523,.5738;.4309,3.863,2.9534;-.6629,2.414,3.2224;.5052,-2.4127,1.4103;.7047,-2.1224,2.4527;-.5628,-2.2457,1.202;.7393,-3.4772,1.2808;2.3274,1.3651,-1.1724;3.01,1.9668,-.5528;2.7526,1.2771,-2.181;1.3603,1.8842,-1.2353; chk=67_a_OlefCOOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 1 1 12 1 12 16 16 12 1 1 1 12 14 12 12 1 1 14 11 1 12 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 1 1 1 0 2 0 0 1 1 2 3 1 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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: "67_a_OlefCOOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 912 A 807 A 807 1207 912 64 63 1272.9266741289 37 37 37 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 -0.0330940350 0.000000 1.092406 0.000000 1.091837 1.871790 0.000000 1.332495 2.113629 2.114049 0.000000 2.122468 3.095650 2.472355 1.092356 0.000000 2.494303 2.750897 3.485918 1.484816 2.167676 0.000000 2.770120 2.469933 3.861647 2.357559 3.312445 1.338425 0.000000 3.583112 3.947315 4.480730 2.370963 2.585446 1.205522 2.242629 0.000000 4.188199 3.811978 5.279838 3.668331 4.501767 2.341979 1.418266 2.647385 0.000000 4.686399 4.427245 5.758360 4.012796 4.715513 2.616262 2.081060 2.567489 1.099234 0.000000 4.610935 3.988069 5.681430 4.375350 5.320298 3.229839 2.020218 3.709656 1.095966 1.801594 0.000000 4.695298 4.423017 5.761302 4.045508 4.757993 2.689124 2.073195 2.740429 1.099469 1.793021 1.797375 0.000000 3.709732 3.935098 4.253695 3.339610 3.650205 3.351026 3.598404 3.820591 4.319957 5.146467 4.887987 3.887849 0.000000 3.772563 4.328310 4.022962 3.339917 3.250496 3.782598 4.403929 4.145211 5.309026 5.991604 5.992106 4.966957 1.389459 0.000000 3.260897 3.476415 3.274062 3.657084 3.986333 4.407010 4.547247 5.249069 5.650265 6.518427 5.992236 5.567722 2.270636 2.206142 0.000000 3.545201 4.110040 3.456878 3.570232 3.518640 4.417727 4.929679 5.029330 6.036829 6.772029 6.587330 5.872215 2.271657 1.378234 1.356006 0.000000 3.550838 3.608417 3.361313 4.270001 4.671332 5.131418 5.124265 6.087267 6.271675 7.164852 6.470716 6.303499 3.298642 3.272852 1.086202 2.217924 0.000000 4.061546 4.769700 3.708706 4.111758 3.825204 5.145117 5.794787 5.692664 6.962130 7.623971 7.552795 6.839624 3.299810 2.162010 2.218250 1.086135 2.758220 0.000000 3.340054 3.320217 3.773662 3.495535 4.034904 3.769924 3.688102 4.570552 4.577857 5.526095 4.887383 4.370232 1.387899 2.188463 1.376248 2.204908 2.160503 3.271547 0.000000 4.628568 4.713511 5.383680 4.011062 4.375100 3.424951 3.519899 3.565112 3.728710 4.512697 4.341826 2.971957 1.511162 2.630073 3.728968 3.750038 4.696288 4.730023 2.582873 0.000000 4.869392 4.680578 5.736176 4.417651 5.015605 3.620335 3.259805 3.890761 3.168220 4.084103 3.537740 2.362917 2.319046 3.642930 4.203577 4.562336 5.010532 5.612222 2.864955 1.217402 0.000000 5.759635 6.002909 6.491699 4.870428 4.966669 4.147930 4.520001 3.810148 4.481874 4.994679 5.255397 3.568353 2.750968 3.343614 5.003221 4.676788 6.041239 5.483516 4.035846 1.575116 2.399941 0.000000 6.155851 6.406012 6.989230 5.076424 5.137127 4.052373 4.496036 3.336322 4.159359 4.351236 5.050607 3.258013 3.899999 4.436759 6.131841 5.780346 7.162460 6.539624 5.145055 2.685764 3.163250 1.524218 0.000000 6.949840 7.059498 7.780443 6.045162 6.226743 5.057733 5.218764 4.573893 4.758565 5.156722 5.429697 3.697434 4.090540 4.840250 6.346808 6.147914 7.338451 6.985640 5.239280 2.669109 2.904584 1.515753 1.492958 0.000000 6.198128 6.579841 6.791778 5.297394 5.196532 4.809903 5.360134 4.439329 5.477116 5.957595 6.283522 4.618658 3.039408 3.215759 5.122639 4.554289 6.187333 5.206204 4.383572 2.306350 3.321631 1.095114 2.198070 2.193323 0.000000 5.655986 5.824027 6.578426 4.573894 4.769630 3.346472 3.693174 2.586056 3.212730 3.288090 4.149441 2.399611 4.010513 4.669205 6.140217 5.923953 7.113965 6.728321 5.104494 2.848590 3.059015 2.249352 1.092196 2.245286 3.100024 0.000000 6.726777 7.109120 7.489079 5.543144 5.402105 4.619752 5.273478 3.719052 5.003383 5.029060 5.961769 4.197573 4.621443 4.882785 6.787294 6.244624 7.848537 6.869835 5.940334 3.589530 4.215965 2.251464 1.093924 2.228128 2.463114 1.827914 0.000000 7.932719 8.092583 8.715541 7.000357 7.084668 6.070187 6.299771 5.511903 5.833917 6.178842 6.497601 4.770490 4.902100 5.504361 7.124559 6.824322 8.129645 7.588404 6.087629 3.576413 3.893014 2.250565 2.226785 1.093681 2.468995 3.133980 2.522000 0.000000 7.054848 6.994591 7.954291 6.271776 6.628955 5.178719 5.056678 4.836282 4.398985 4.877442 4.886418 3.299575 4.324251 5.315454 6.505718 6.531214 7.416637 7.462109 5.265992 2.818777 2.573173 2.238854 2.231301 1.093950 3.099144 2.555508 3.126913 1.835282 0.000000 3.809699 3.354108 4.387930 4.161824 4.950710 4.157182 3.586293 5.057279 4.252882 5.314407 4.239584 4.120735 2.495121 3.583478 2.504717 3.598350 2.805568 4.630876 1.439544 3.079303 2.746282 4.649537 5.636129 5.550971 5.227370 5.441823 6.579153 6.463078 5.286370 0.000000 4.851337 4.403400 5.458919 5.056654 5.799021 4.847424 4.231664 5.594640 4.597689 5.684206 4.524154 4.246756 2.811537 4.027481 3.245329 4.225186 3.590790 5.271856 2.097466 3.003401 2.475735 4.479405 5.552291 5.178506 5.073880 5.472387 6.545261 6.012548 4.800215 1.100326 0.000000 3.439192 2.816985 4.223872 3.725902 4.655604 3.478028 2.660363 4.420962 3.266003 4.330986 3.176271 3.296084 2.825451 3.983109 3.191279 4.161069 3.531622 5.192151 2.092234 3.109428 2.557831 4.645446 5.359896 5.426533 5.389063 4.963891 6.331878 6.432076 5.079920 1.100869 1.784993 0.000000 4.003015 3.438299 4.388145 4.661294 5.467019 4.887616 4.272809 5.898261 5.045319 6.091625 4.897362 5.063570 3.377330 4.241066 2.601933 3.904427 2.446874 4.819103 2.075724 4.149734 3.833878 5.714198 6.719769 6.640057 6.229729 6.503930 7.645426 7.534648 6.359430 1.097562 1.791644 1.793925 0.000000 4.598741 5.322056 4.827486 3.829892 3.373338 4.157632 5.069926 4.127793 5.848835 6.332667 6.698950 5.428419 2.506560 1.441918 3.597025 2.501134 4.628152 2.796916 3.587264 3.184232 4.364025 3.205833 4.073033 4.688817 2.746618 4.478458 4.197202 5.182514 5.418168 4.925677 5.285498 5.198947 5.655728 0.000000 5.632729 6.287470 5.869291 4.880878 4.460891 5.061083 5.889365 4.927531 6.513898 7.020949 7.346903 5.940001 2.978357 2.113390 4.206535 3.149926 5.229402 3.397996 4.123290 3.396236 4.606990 3.087539 4.100946 4.465623 2.306247 4.744794 4.138970 4.747755 5.286103 5.413684 5.573925 5.795688 6.176954 1.100864 0.000000 4.697290 5.567782 4.701984 4.001058 3.313520 4.627574 5.656337 4.629334 6.575859 6.991662 7.438192 6.281703 3.365794 2.077973 3.889829 2.605148 4.802707 2.467025 4.217802 4.225461 5.372258 4.276089 5.015492 5.740043 3.771872 5.360026 5.012230 6.199917 6.492690 5.618074 6.100902 5.903137 6.216115 1.098085 1.786837 0.000000 4.495106 5.206626 4.903713 3.473088 3.002191 3.511244 4.535713 3.233606 5.186399 5.532832 6.131406 4.763415 2.713889 2.086886 4.193926 3.275157 5.244657 3.678622 3.930506 2.981796 4.114419 2.766930 3.268518 4.162214 2.499931 3.582943 3.318499 4.724858 4.923933 5.117982 5.484853 5.166741 5.954868 1.099420 1.787214 1.789262 0.000000 C12H20BN2O2(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 0 214.95159999999993 AuxInfo=1/0/N:30,34,23,24,15,16,22,13,20,19,14;1,9,4,6,8,7/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3,4.3,5.1/rA:37nC3HHC3HC3OO1CHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s7;s9;s9;s9;;s13;;s14s15;s15;s16;s13s15;s13;s20;s20;s22;s22s23;s22;s23;s23;s24;s24;s19;s30;s30;s30;s14;s34;s34;s34;/rC:-2.3933,-1.7534,.8137;-2.4099,-2.2775,-.1447;-3.3482,-1.4503,1.2478;-1.2423,-1.4871,1.4299;-1.2094,-.968,2.3905;.096,-1.8736,.9159;.0497,-2.4473,-.2925;1.1154,-1.7127,1.5389;1.2944,-2.8299,-.8545;1.8495,-3.4847,-.1679;1.0602,-3.3632,-1.7829;1.9005,-1.9399,-1.0768;-.4422,1.1106,-.5103;-.9816,1.7389,.6055;-2.7091,1.1512,-.6345;-2.3563,1.779,.5145;-3.6916,.969,-1.0603;-2.9737,2.2393,1.2804;-1.5527,.7329,-1.2522;1.0011,.8871,-.8979;1.1892,.1712,-1.8645;2.261,1.493,-.1722;3.2961,.5706,.461;3.6337,1.3135,-.7893;2.147,2.4418,.3627;3.109,-.5046,.4192;3.7624,.8957,1.3956;4.3459,2.1405,-.7188;3.6918,.7537,-1.7273;-1.4824,-.0399,-2.4648;-.8631,.4728,-3.216;-1.0362,-1.0256,-2.2615;-2.4961,-.1743,-2.8633;-.2154,2.1894,1.7409;.2911,3.1454,1.5373;-.8894,2.3235,2.5974;.5441,1.4369,1.9969; 0.5203670 0.4362447 0.3378109 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= 907 905 905 907 907 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -753.706415418190 -753.801298645821 -0.094883227631 -754.094470961712 -0.293172315890 -754.095533148413 -0.001062186701 -754.095590436537 -0.000057288124 -754.095607242722 -0.000016806185 -754.095608101841 -0.000000859119 -754.095608320521 -0.000000218680 -754.095608339976 -0.000000019455 -754.095608344827 -0.000000004851 -754.095608346239 -0.000000001413 -754.095608346741 -0.000000000501 -754.095608346978 -0.000000000238 -754.095608347107 -0.000000000129 -754.095608347111 -0.000000000004 -754.095608347 15 0.7571 7.499942464054e+02 -4.301751291509e+03 1.524767856663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571180818 LenY= 1570348162 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. 0.7571 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 C H H C H C O O C H H H C N C C H H N B H C C C H H H H H C H H H C H H H 13 1 1 13 1 13 17 17 13 1 1 1 13 14 13 13 1 1 14 11 1 13 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 0.00009 0.00002 0.00012 0.00081 -0.00003 0.00003 0.00509 0.00364 0.00205 -0.00003 -0.00001 -0.00008 -0.02431 0.02840 -0.00600 -0.00519 -0.00045 -0.00058 0.03030 0.00674 -0.00621 -0.01576 0.02684 0.00484 0.00178 -0.00060 0.00040 0.00034 -0.00021 -0.00612 0.00275 0.00326 0.00005 -0.00527 0.00411 0.00067 0.00213 0.09623 0.10290 0.55609 0.91052 -0.15197 0.02853 -3.08554 -2.20709 2.30963 -0.14229 -0.06387 -0.37877 -27.32503 9.17554 -6.74405 -5.83917 -2.00696 -2.60997 9.79051 9.66578 -27.76853 -17.71266 30.17694 5.44405 7.97855 -2.69397 1.78677 1.51305 -0.92848 -6.88067 12.27883 14.56859 0.21810 -5.92643 18.35805 3.00764 9.49998 0.03434 0.03672 0.19843 0.32490 -0.05423 0.01018 -1.10100 -0.78755 0.82413 -0.05077 -0.02279 -0.13515 -9.75025 3.27406 -2.40645 -2.08356 -0.71613 -0.93130 3.49350 3.44899 -9.90850 -6.32032 10.76788 1.94257 2.84694 -0.96127 0.63756 0.53989 -0.33130 -2.45519 4.38139 5.19843 0.07782 -2.11470 6.55061 1.07320 3.38983 0.03210 0.03432 0.18549 0.30372 -0.05069 0.00952 -1.02922 -0.73621 0.77041 -0.04746 -0.02130 -0.12634 -9.11465 3.06063 -2.24957 -1.94774 -0.66945 -0.87059 3.26576 3.22416 -9.26259 -5.90831 10.06594 1.81594 2.66136 -0.89861 0.59600 0.50470 -0.30971 -2.29515 4.09578 4.85956 0.07275 -1.97684 6.12359 1.00324 3.16885 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 0.000644 -0.000217 0.000354 -0.000760 -0.001428 -0.001706 -0.006990 -0.013207 -0.001466 -0.000751 -0.001152 -0.001408 -0.086380 -0.246561 -0.003657 -0.011673 0.004979 0.000411 -0.231838 -0.113936 -0.017608 0.002995 0.051928 0.019630 0.002350 0.001929 0.002086 0.002894 0.004226 -0.001622 -0.001941 -0.002174 -0.000710 -0.001862 -0.001806 -0.003575 -0.001736 0.000830 0.001979 0.000370 0.001273 -0.000011 0.002529 0.012400 0.009662 0.004420 0.001968 0.002117 0.005043 0.107425 0.356975 0.004393 0.020463 -0.003037 -0.001810 0.290631 0.108631 0.007588 0.001596 -0.022227 -0.009058 -0.001190 0.003080 -0.003694 -0.000595 -0.003088 -0.002692 -0.004520 0.002214 -0.001641 -0.002812 0.000753 -0.002212 -0.004861 -0.001475 -0.001763 -0.000724 -0.000513 0.001439 -0.000823 -0.005410 0.003545 -0.002954 -0.001217 -0.000965 -0.003635 -0.021045 -0.110413 -0.000736 -0.008791 -0.001943 0.001399 -0.058793 0.005305 0.010020 -0.004592 -0.029701 -0.010572 -0.001160 -0.005009 0.001607 -0.002299 -0.001138 0.004313 0.006461 -0.000040 0.002351 0.004674 0.001052 0.005786 0.006598 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 0.000787 0.002073 0.001652 0.002141 0.000714 0.000022 0.000601 0.002443 0.000072 -0.001104 -0.000594 -0.003508 -0.002241 0.034587 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-0.0 0.0019 -0.246 -0.006 0.252 -0.088 -0.002 0.09 -0.082 -0.002 0.084 1 C 13 -0.0091 0.1848 0.9827 0.8611 -0.4981 0.1016 0.5083 0.8472 -0.1546 -0.0019 -0.0015 0.0034 -1.01 -0.779 1.789 -0.36 -0.278 0.638 -0.337 -0.26 0.597 2 H 1 0.4583 0.1324 0.8789 -0.615 0.7611 0.2061 0.6417 0.635 -0.4302 -0.0015 -0.0013 0.0028 -0.823 -0.681 1.504 -0.294 -0.243 0.536 -0.275 -0.227 0.502 3 H 1 0.3423 0.455 0.8221 0.828 -0.5597 -0.035 0.4442 0.6926 -0.5683 -0.0034 -0.0021 0.0055 -0.453 -0.283 0.737 -0.162 -0.101 0.263 -0.151 -0.094 0.246 4 C 13 0.5167 0.5885 0.6219 0.8122 -0.5666 -0.1386 -0.2708 -0.5767 0.7708 -0.0022 -0.0017 0.0039 -1.196 -0.904 2.1 -0.427 -0.323 0.749 -0.399 -0.302 0.701 5 H 1 -0.0735 0.4874 0.8701 0.9973 0.0362 0.064 -3.0E-4 0.8724 -0.4887 -0.0024 -0.0017 0.0041 -0.317 -0.228 0.545 -0.113 -0.082 0.194 -0.106 -0.076 0.182 6 C 13 -0.5715 0.2473 0.7825 0.8202 0.1398 0.5548 0.0278 0.9588 -0.2827 -0.0072 -0.0069 0.0141 0.521 0.5 -1.021 0.186 0.178 -0.364 0.174 0.167 -0.341 7 O 17 0.1975 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 AIMARA 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-754.0956083 S2=0.757091 S2-1=0. 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