Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 8-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 67 68 363 (5D, 7F) def2SVP 120 120 C1[X(C11H25BNO4)] C1[X(C11H25BNO4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 220.933 0 2 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,39,26,29,30,31,32,34,33/E:(1,2,3)(4,5,6);(1,2)(4,5)(6,7)(8,9)/CRV:8.4;4.3,5.3,6.1,7.1/rA:42nBHHN4CHHCHHCHHHCHHHCHHCHHHCHHC3C3O1O1OOCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s26;s26;s26;s29;s30;s30;s29;s34;s35;s35;s35;s33;s39;s39;s39;/rC:-2.214,-.0096,-.7865;-2.7334,-1.0811,-.5298;-2.7556,1.0413,-.4948;-.6657,-.0039,-.2463;-.7581,-.2395,1.2319;-1.6564,.3054,1.5539;-.9907,-1.3067,1.3538;.0164,-1.1158,-.9816;.1711,-.749,-2.0059;-.7326,-1.9149,-1.0584;.411,.1669,2.1213;.1576,-.1105,3.1551;1.3556,-.3299,1.8679;.5747,1.2537,2.1123;1.3018,-1.6974,-.4068;2.11,-.9648,-.2904;1.134,-2.1885,.5622;1.6566,-2.4733,-1.101;-.1302,1.3503,-.5958;-.582,1.5871,-1.5701;-.5782,2.0495,.1243;1.3764,1.5478,-.68;1.8243,.9547,-1.4898;1.5616,2.6054,-.9187;1.9094,1.3222,.2521;-3.5564,1.2185,-3.4635;-4.4556,.6283,-3.2423;-2.951,1.3039,-2.5514;-3.9564,2.6168,-3.8824;-2.7723,.4812,-4.5273;-3.8089,3.6078,-3.2225;-2.9947,-.6358,-4.9043;-1.7658,1.2342,-4.982;-4.5305,2.6043,-5.0895;-4.9407,3.8607,-5.6057;-5.3779,3.6596,-6.5898;-5.686,4.3289,-4.9469;-4.0819,4.5403,-5.7021;-.9587,.661,-5.9985;-.2008,1.4116,-6.2476;-.4779,-.2611,-5.6418;-1.5629,.421,-6.8852; /usr/local/CompChem/Gaussian/g16/g16 Output=90_a_2COOMe.log chk=90_a_2COOMe.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R40 R41 1 1 1 3 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 22 22 22 26 26 26 26 29 29 30 30 33 34 35 35 35 39 39 39 2 3 4 28 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 23 24 25 27 28 29 30 31 34 32 33 39 35 36 37 38 40 41 42 1.2181 1.2178 1.6398 2.0825 1.4997 1.4974 1.4976 1.0989 1.099 1.5241 1.099 1.098 1.5235 1.0999 1.097 1.0991 1.097 1.0993 1.0999 1.0998 1.0991 1.5218 1.0992 1.0999 1.0973 1.0981 1.0981 1.5135 1.5134 1.1997 1.3367 1.1997 1.3367 1.4189 1.4188 1.0954 1.0994 1.0994 1.0954 1.0994 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 23 23 24 27 27 27 28 28 29 3 26 26 31 26 26 32 30 29 34 34 34 36 36 37 33 33 33 40 40 41 1 1 1 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 28 29 29 29 30 30 30 33 34 35 35 35 35 35 35 39 39 39 39 39 39 3 4 4 28 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 28 29 30 29 30 30 26 31 34 34 32 33 33 39 35 36 37 38 37 38 38 40 41 42 41 42 42 121.2625 109.6476 109.7566 85.0635 105.4263 105.4121 105.3041 113.2895 113.2095 113.2009 105.1472 105.9574 119.0787 106.0275 108.8942 110.883 105.8997 105.313 118.8585 105.8832 111.1192 108.9092 107.7299 113.8946 111.9075 107.5304 106.9379 108.5215 113.9946 111.9781 107.6605 108.4972 107.4871 106.89 104.7421 106.0545 118.9673 106.0206 109.252 110.9342 111.9746 107.6659 114.0273 106.8823 108.4779 107.4772 109.0265 109.6285 107.6961 107.6886 109.637 113.1087 149.5678 125.3381 110.7858 123.8619 125.344 110.7805 123.8615 116.3879 116.391 106.2457 110.797 110.6967 110.2355 110.2693 108.5936 106.2444 110.798 110.6943 110.2327 110.2729 108.5955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 4 2 2 2 3 3 3 1 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 20 20 20 21 21 21 27 29 30 27 27 28 28 30 30 27 27 28 28 29 29 26 31 26 32 30 30 30 29 29 29 1 1 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 30 30 33 33 33 34 34 34 3 3 4 4 4 4 4 4 28 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 34 34 33 33 39 39 39 35 35 35 28 28 5 8 19 5 8 19 26 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 3 3 3 31 34 31 34 31 34 32 33 32 33 32 33 35 35 39 39 40 41 42 36 37 38 -112.3405 118.1648 -59.4342 60.6666 -179.3921 76.1056 -163.7936 -43.8523 96.0741 -37.0092 75.0093 -159.3125 -151.7761 -39.7576 85.9206 77.5882 -170.3933 -44.7151 74.6242 -37.2787 -159.5911 -170.6004 77.4967 -44.8157 -39.9605 -151.8633 85.8243 -36.8756 75.0054 -159.2438 -151.5463 -39.6652 86.0856 77.7737 -170.3453 -44.5945 -178.607 -59.4294 64.1192 60.9721 -179.8502 -56.3016 -55.3183 63.8593 -172.5921 -59.2838 64.3666 -178.4208 63.9584 -172.3912 -55.1786 -179.7824 -56.1321 61.0805 64.323 -178.4724 -59.3241 -55.7708 61.4338 -179.4179 -172.2963 -55.0918 64.0566 -10.4361 108.4418 -128.1097 108.1722 -70.4949 -10.3198 171.0132 -131.6251 49.7079 -10.2051 171.1162 108.296 -70.3826 -131.5048 49.8165 -179.3573 1.9521 -179.3303 1.9677 179.6878 -60.5772 59.9615 179.7125 -60.5487 59.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 380 A 363 A 600 380 1285.1453583158 42 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 37 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00210 0.00270 0.00343 0.00450 0.00468 0.00513 0.00642 0.00688 0.00796 0.01163 0.01301 0.01443 0.02025 0.02385 0.02495 0.03033 0.03223 0.03409 0.03452 0.04159 0.04336 0.04588 0.04759 0.04883 0.05048 0.05167 0.05211 0.05245 0.05480 0.05645 0.05757 0.05907 0.05940 0.06167 0.06622 0.06965 0.07478 0.09282 0.09427 0.09570 0.09676 0.10214 0.10224 0.10619 0.10629 0.12645 0.13070 0.13707 0.13758 0.14471 0.15629 0.15811 0.15946 0.15986 0.15999 0.16001 0.16003 0.16015 0.16020 0.16026 0.16036 0.16070 0.16101 0.16132 0.16401 0.17778 0.18069 0.19579 0.21121 0.21578 0.22401 0.23404 0.23768 0.24966 0.25090 0.25154 0.26678 0.27961 0.28569 0.29146 0.29776 0.30295 0.30872 0.31185 0.31408 0.32244 0.33486 0.33527 0.33689 0.33692 0.33703 0.33726 0.33744 0.33747 0.33750 0.33753 0.33773 0.33785 0.33804 0.33816 0.33868 0.33915 0.33992 0.34017 0.34175 0.34182 0.34218 0.34234 0.35309 0.36846 0.38242 0.42362 0.43370 0.47097 0.51876 0.57659 0.86965 1.03507 1.05019 -4.15962821e-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 R40 R41 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 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.30048 2.29848 3.07463 5.61828 2.83382 2.83492 2.83699 2.07707 2.07715 2.87942 2.07245 2.07496 2.87650 2.07868 2.07274 2.07663 2.07304 2.07782 2.07865 2.07403 2.07737 2.87289 2.07513 2.07834 2.07399 2.07238 2.12398 2.84619 2.84620 2.28026 2.52237 2.26607 2.54216 2.67820 2.68039 2.07009 2.07771 2.07784 2.07096 2.07815 2.07749 2.11988 1.92980 1.93398 0.83724 1.83638 1.84376 1.84267 1.98033 1.97540 1.96890 1.83754 1.84989 2.07636 1.85142 1.89955 1.93484 1.85031 1.83969 2.07489 1.86073 1.92762 1.89823 1.88056 1.98561 1.95287 1.87794 1.86840 1.89343 1.98493 1.96305 1.87243 1.89656 1.87301 1.86800 1.83302 1.84966 2.06992 1.86775 1.88664 1.94482 1.93954 1.87543 1.99479 1.86085 1.90941 1.87769 1.90028 1.93422 1.88101 1.90099 1.87336 1.97194 2.89120 2.19628 1.94606 2.14082 2.19103 1.94254 2.14889 2.02880 2.03405 1.85447 1.93480 1.93250 1.92335 1.92408 1.89479 1.85523 1.93255 1.93566 1.92395 1.92332 1.89333 -2.00696 1.96696 -1.05704 1.04275 3.13250 1.34528 -2.83812 -0.74836 -3.04307 -0.65126 1.30606 -2.78516 -2.65842 -0.70110 1.49087 1.35213 -2.97374 -0.78177 1.34128 -0.62756 -2.76051 -2.93914 1.37520 -0.75774 -0.66325 -2.63209 1.51815 -0.66510 1.30849 -2.77414 -2.66472 -0.69112 1.50943 1.34009 -2.96950 -0.76895 -3.12348 -1.04311 1.11044 1.05702 3.13740 -0.99224 -0.97286 1.10752 -3.02212 -1.04706 1.11832 -3.11538 1.09643 -3.02138 -0.97189 3.13270 -0.98511 1.06438 1.14586 -3.10770 -1.02554 -0.93562 1.09402 -3.10701 -2.98324 -0.95361 1.12855 -0.76570 1.34533 -2.79734 2.33155 -0.81732 0.24144 -2.90743 -1.83860 1.29572 -0.41772 2.76388 1.62657 -1.47501 -2.56067 0.62093 -3.10951 0.02508 3.09304 -0.00968 3.12127 -1.07224 1.03063 3.13694 -1.05651 1.04761 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00004 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0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00005 0.00008 0.00008 -0.00001 -0.00003 0.00003 -0.00003 -0.00003 0.00006 -0.00000 -0.00000 0.00002 0.00000 -0.00003 0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00006 -0.00000 -0.00002 0.00001 -0.00005 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00011 -0.00005 0.00002 0.00002 -0.00006 -0.00004 -0.00063 0.00002 -0.00002 -0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00003 0.00008 0.00003 0.00010 0.00013 0.00007 0.00015 0.00004 0.00017 0.00017 0.00020 0.00023 0.00023 0.00025 0.00019 0.00019 0.00022 -0.00026 -0.00026 -0.00024 -0.00030 -0.00031 -0.00028 -0.00031 -0.00032 -0.00029 0.00008 0.00012 0.00012 0.00009 0.00012 0.00012 0.00010 0.00013 0.00014 -0.00009 -0.00008 -0.00009 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 0.00005 0.00001 0.00004 0.00009 0.00005 0.00008 0.00008 0.00004 0.00007 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00003 0.00000 0.00001 -0.00022 -0.00021 -0.00028 0.00010 0.00001 -0.00001 -0.00010 0.00007 -0.00002 0.00039 0.00042 0.00050 0.00053 0.00046 0.00050 0.00001 -0.00007 -0.00000 0.00003 -0.00032 -0.00035 -0.00034 -0.00001 -0.00001 -0.00000 2.30048 2.29847 3.07464 5.61788 2.83382 2.83492 2.83700 2.07707 2.07715 2.87942 2.07245 2.07496 2.87651 2.07868 2.07273 2.07663 2.07304 2.07783 2.07865 2.07401 2.07736 2.87289 2.07512 2.07835 2.07399 2.07237 2.12398 2.84618 2.84618 2.28026 2.52239 2.26606 2.54220 2.67817 2.68038 2.07009 2.07771 2.07784 2.07096 2.07815 2.07749 2.11989 1.92975 1.93406 0.83732 1.83637 1.84374 1.84271 1.98030 1.97537 1.96896 1.83754 1.84989 2.07638 1.85142 1.89952 1.93485 1.85035 1.83968 2.07486 1.86072 1.92762 1.89823 1.88055 1.98565 1.95287 1.87794 1.86840 1.89341 1.98489 1.96303 1.87244 1.89657 1.87303 1.86803 1.83308 1.84965 2.06990 1.86776 1.88659 1.94484 1.93952 1.87543 1.99479 1.86083 1.90944 1.87769 1.90039 1.93417 1.88103 1.90101 1.87330 1.97190 2.89057 2.19629 1.94605 2.14082 2.19106 1.94250 2.14890 2.02880 2.03405 1.85447 1.93480 1.93251 1.92335 1.92407 1.89480 1.85523 1.93256 1.93567 1.92392 1.92332 1.89332 -2.00697 1.96693 -1.05696 1.04278 3.13260 1.34540 -2.83804 -0.74822 -3.04303 -0.65109 1.30623 -2.78496 -2.65819 -0.70087 1.49112 1.35232 -2.97354 -0.78155 1.34102 -0.62782 -2.76075 -2.93944 1.37490 -0.75803 -0.66357 -2.63241 1.51785 -0.66502 1.30861 -2.77402 -2.66463 -0.69100 1.50955 1.34019 -2.96937 -0.76881 -3.12357 -1.04318 1.11035 1.05694 3.13733 -0.99231 -0.97293 1.10746 -3.02218 -1.04701 1.11833 -3.11534 1.09652 -3.02133 -0.97181 3.13278 -0.98507 1.06445 1.14589 -3.10769 -1.02552 -0.93560 1.09401 -3.10701 -2.98321 -0.95361 1.12855 -0.76592 1.34512 -2.79761 2.33165 -0.81730 0.24143 -2.90753 -1.83853 1.29570 -0.41733 2.76430 1.62707 -1.47448 -2.56021 0.62143 -3.10949 0.02501 3.09304 -0.00965 3.12095 -1.07259 1.03030 3.13693 -1.05652 1.04760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001605 0.000519 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.035777e-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 R40 R41 1 1 1 3 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 22 22 22 26 26 26 26 29 29 30 30 33 34 35 35 35 39 39 39 2 3 4 28 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 23 24 25 27 28 29 30 31 34 32 33 39 35 36 37 38 40 41 42 1.2174 1.2163 1.627 2.9731 1.4996 1.5002 1.5013 1.0991 1.0992 1.5237 1.0967 1.098 1.5222 1.1 1.0968 1.0989 1.097 1.0995 1.1 1.0975 1.0993 1.5203 1.0981 1.0998 1.0975 1.0967 1.124 1.5061 1.5061 1.2067 1.3348 1.1992 1.3453 1.4172 1.4184 1.0954 1.0995 1.0995 1.0959 1.0997 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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 23 23 24 27 27 27 28 28 29 3 26 26 31 26 26 32 30 29 34 34 34 36 36 37 33 33 33 40 40 41 1 1 1 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 28 29 29 29 30 30 30 33 34 35 35 35 35 35 35 39 39 39 39 39 39 3 4 4 28 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 28 29 30 29 30 30 26 31 34 34 32 33 33 39 35 36 37 38 37 38 38 40 41 42 41 42 42 121.46 110.5694 110.809 47.9704 105.217 105.6399 105.5774 113.4644 113.1822 112.8097 105.2832 105.9911 118.9666 106.0783 108.8362 110.8584 106.0148 105.4066 118.8826 106.612 110.4445 108.7606 107.7479 113.7673 111.8915 107.598 107.0515 108.4855 113.728 112.4747 107.2823 108.6651 107.3158 107.0287 105.0245 105.9776 118.5978 107.0144 108.0965 111.4301 111.1276 107.454 114.293 106.6186 109.4013 107.5838 108.8781 110.8225 107.7737 108.9188 107.3356 112.9838 165.6538 125.8374 111.5012 122.66 125.5366 111.2995 123.1223 116.2415 116.5426 106.2532 110.8559 110.7242 110.1998 110.2414 108.5638 106.297 110.7272 110.9049 110.2344 110.198 108.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2 4 2 2 2 3 3 3 1 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 20 20 20 21 21 21 27 29 30 27 27 28 28 30 30 27 27 28 28 29 29 26 31 26 32 30 30 30 29 29 1 1 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 30 30 33 33 33 34 34 3 3 4 4 4 4 4 4 28 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 34 34 33 33 39 39 39 35 35 28 28 5 8 19 5 8 19 26 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 3 3 3 31 34 31 34 31 34 32 33 32 33 32 33 35 35 39 39 40 41 42 36 37 -114.9906 112.6984 -60.564 59.7451 179.4791 77.0787 -162.6122 -42.8782 -174.355 -37.3142 74.8318 -159.5778 -152.316 -40.17 85.4204 77.4715 -170.3825 -44.7921 76.8495 -35.9566 -158.1656 -168.4005 78.7934 -43.4155 -38.0016 -150.8077 86.9833 -38.1074 74.9712 -158.9464 -152.6771 -39.5984 86.4839 76.7814 -170.14 -44.0576 -178.9622 -59.7656 63.6236 60.563 179.7596 -56.8512 -55.7405 63.4561 -173.1548 -59.9921 64.075 -178.4981 62.8207 -173.1122 -55.6852 179.4904 -56.4425 60.9844 65.6527 -178.0578 -58.759 -53.6069 62.6826 -178.0186 -170.9273 -54.6379 64.661 -43.8714 77.0817 -160.2757 133.588 -46.8289 13.8337 -166.5833 -105.3438 74.2393 -23.9337 158.3586 93.1958 -84.5119 -146.7156 35.5767 -178.1616 1.4369 177.2182 -0.5546 178.8353 -61.4349 59.051 179.7337 -60.5335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0326933038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.933 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6.480601 7.315771 6.748816 6.378281 7.839182 8.243847 8.367247 6.045593 4.971660 6.557905 8.429043 9.513651 8.307608 8.235638 6.807626 6.650820 7.880137 6.746981 5.631866 4.766448 6.394466 5.447542 4.777538 5.254393 6.450260 4.055746 4.263215 4.685640 2.657961 4.982719 2.632631 5.957073 4.985428 2.081136 1.099476 1.800165 0.000000 6.576694 7.229105 7.140642 6.266263 7.694335 8.300212 8.049219 5.532788 4.453168 5.988667 8.241705 9.316357 7.921907 8.235203 6.023045 5.920200 7.113040 5.706221 5.805412 5.131794 6.760186 5.449272 4.521882 5.537587 6.308073 4.031673 4.537422 4.756750 2.652428 4.449300 2.641544 5.453211 4.037042 2.079580 1.099547 1.800679 1.785384 0.000000 5.358465 5.078724 6.479815 5.364964 6.374869 7.079156 5.993382 4.057651 3.680560 3.537803 7.340999 8.091730 7.013187 7.974119 4.455355 5.233322 5.053901 3.721642 6.166667 5.893316 7.161790 6.467165 5.710092 7.298902 6.959516 3.673386 4.437937 4.077233 4.094337 2.346117 4.588503 2.640689 1.417241 4.469605 5.342289 5.827768 6.193246 5.007555 0.000000 5.810300 5.608935 6.959385 5.507111 6.446517 7.276402 6.074696 4.067515 3.723937 3.735178 7.213674 7.971599 6.730830 7.858448 4.093155 4.771805 4.707913 3.176700 6.251573 6.104638 7.291516 6.309941 5.470548 7.165546 6.688883 4.373069 5.247058 4.716352 4.491946 3.237386 4.751909 3.707224 2.020214 4.871962 5.501966 6.025288 6.340930 4.955332 1.095904 0.000000 5.129806 4.614026 6.288006 5.256100 6.080632 6.735150 5.540181 4.020289 3.917487 3.252289 7.132465 7.768343 6.873851 7.868579 4.443579 5.375032 4.826908 3.801899 6.281297 6.104038 7.196648 6.747771 6.122247 7.657286 7.159594 4.031533 4.751466 4.212845 4.740607 2.663271 5.216132 2.662534 2.078733 5.276005 6.266859 6.792952 7.055624 5.991455 1.099708 1.801113 0.000000 6.210758 5.918748 7.277751 6.355835 7.415182 8.071386 7.040094 5.101588 4.633686 4.573202 8.417310 9.175175 8.102855 9.024917 5.539072 6.277720 6.150166 4.777536 7.089115 6.707172 8.082043 7.394876 6.597449 8.160766 7.949450 4.054462 4.617053 4.670099 4.476530 2.648931 5.156761 2.626681 2.080637 4.547783 5.410262 5.694183 6.367458 5.154467 1.099361 1.800429 1.784480 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.933 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,39,26,29,30,31,32,34,33/E:(1,2,3)(4,5,6);(1,2)(4,5)(6,7)(8,9)/CRV:8.4;4.3,5.3,6.1,7.1/rA:42nBHHN4CHHCHHCHHHCHHHCHHCHHHCHHC3C3O1O1OOCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s26;s26;s26;s29;s30;s30;s29;s34;s35;s35;s35;s33;s39;s39;s39;/rC:1.479,.6063,-1.9875;1.4441,1.8209,-2.062;1.865,-.0759,-2.9176;2.1825,.1388,-.5969;3.5704,.7044,-.6484;3.8811,.6144,-1.6988;3.4662,1.781,-.4529;1.34,.7224,.4986;.4466,.0895,.563;1.0067,1.6984,.1219;4.6493,.094,.2378;5.5798,.6557,.0683;4.4219,.1447,1.3096;4.8523,-.9532,-.0262;1.9562,.9142,1.8772;2.3107,-.0172,2.3357;2.7821,1.64,1.8712;1.1724,1.3235,2.5315;2.1548,-1.3621,-.6157;1.1881,-1.6232,-1.0651;2.934,-1.6702,-1.3272;2.2797,-2.1088,.7027;1.4121,-1.9195,1.3485;2.2732,-3.1846,.4743;3.2015,-1.8933,1.258;-1.8562,.0548,-1.2705;-2.4874,-.0666,-2.159;-.7872,.1723,-1.5972;-1.9623,-1.1477,-.37;-2.261,1.3363,-.5905;-1.038,-1.7313,.1412;-2.7986,2.2675,-1.1215;-1.8981,1.3379,.7049;-3.2337,-1.5082,-.1829;-3.4598,-2.6084,.6834;-4.545,-2.7531,.7184;-2.968,-3.5146,.3017;-3.0715,-2.397,1.6902;-2.1747,2.5228,1.4316;-1.8364,2.3401,2.4579;-1.6357,3.3788,1.0002;-3.2508,2.7473,1.421; 0.6045648 0.2700679 0.2297704 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= 378 378 378 378 378 MxSgAt= 42 MxSgA2= 42. 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= 380 380 380 380 380 MxSgAt= 42 MxSgA2= 42. 1 0.7529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 B H H N C H H C H H C H H H C H H H C H H C H H H C H H C C O O O O C H H H C H H H 11 1 1 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.23171 -0.00460 -0.00503 -0.01636 0.05020 0.00098 -0.00004 0.02511 0.00065 0.00033 0.01661 0.00009 -0.00003 -0.00010 0.00562 -0.00002 0.00006 -0.00009 0.01952 -0.00065 -0.00020 -0.00057 0.00022 -0.00002 0.00038 0.04488 -0.00033 -0.00141 0.00504 -0.00108 -0.00028 0.00245 0.00010 0.00939 0.00092 0.00000 -0.00002 -0.00001 0.00012 -0.00000 0.00002 0.00001 332.35634 -20.54573 -22.48147 -5.28584 56.42907 4.39983 -0.18384 28.23014 2.90751 1.46859 18.66977 0.39361 -0.15079 -0.43080 6.31712 -0.10605 0.27253 -0.41277 21.94610 -2.89864 -0.89582 -0.63589 0.98086 -0.07834 1.67742 50.45474 -1.47871 -6.31361 5.66092 -1.20875 0.17165 -1.48428 -0.06133 -5.68963 1.03616 0.00430 -0.07491 -0.06549 0.13263 -0.00130 0.08302 0.02933 118.59301 -7.33123 -8.02195 -1.88612 20.13529 1.56997 -0.06560 10.07321 1.03747 0.52403 6.66184 0.14045 -0.05381 -0.15372 2.25411 -0.03784 0.09724 -0.14729 7.83091 -1.03431 -0.31965 -0.22690 0.35000 -0.02795 0.59855 18.00351 -0.52764 -2.25285 2.01996 -0.43131 0.06125 -0.52963 -0.02188 -2.03020 0.36973 0.00153 -0.02673 -0.02337 0.04733 -0.00046 0.02962 0.01047 110.86214 -6.85332 -7.49901 -1.76317 18.82271 1.46763 -0.06132 9.41656 0.96984 0.48987 6.22757 0.13129 -0.05030 -0.14370 2.10717 -0.03537 0.09090 -0.13769 7.32043 -0.96688 -0.29881 -0.21211 0.32718 -0.02613 0.55953 16.82989 -0.49324 -2.10599 1.88828 -0.40320 0.05726 -0.49510 -0.02046 -1.89786 0.34563 0.00143 -0.02499 -0.02184 0.04424 -0.00043 0.02769 0.00978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.052374 -0.018193 -0.009543 0.008324 0.023665 0.006067 0.008098 0.009346 -0.000851 0.004205 0.010537 0.002581 0.002231 0.000784 0.006174 0.001107 0.002568 0.000520 0.007974 -0.004993 -0.002793 -0.000414 -0.000887 -0.001062 0.000380 0.042473 0.006611 0.038130 0.002292 0.007800 0.001163 0.003773 0.001681 0.004712 0.001520 0.000870 0.000774 0.000704 0.000305 -0.000068 -0.000461 0.000395 0.083311 -0.013034 0.038350 -0.000816 -0.010212 0.001871 -0.004876 -0.001295 0.004159 0.002922 -0.008326 -0.001221 -0.000900 -0.001237 -0.001823 -0.000866 -0.000794 0.001191 -0.009009 -0.013184 -0.000234 -0.002415 -0.001348 -0.001609 -0.001584 -0.020952 -0.006341 -0.019297 -0.001638 -0.002588 -0.000187 -0.000007 -0.000862 -0.002679 -0.000839 -0.000437 -0.000247 -0.000561 0.000177 -0.000059 0.001253 0.000190 -0.135685 0.031227 -0.028807 -0.007508 -0.013453 -0.007938 -0.003221 -0.008051 -0.003308 -0.007126 -0.002211 -0.001360 -0.001331 0.000453 -0.004351 -0.000241 -0.001774 -0.001711 0.001035 0.018178 0.003027 0.002829 0.002236 0.002671 0.001203 -0.021521 -0.000270 -0.018833 -0.000654 -0.005213 -0.000975 -0.003765 -0.000819 -0.002032 -0.000682 -0.000433 -0.000528 -0.000143 -0.000481 0.000127 -0.000791 -0.000585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.278313 -0.015031 0.007440 -0.007949 -0.002256 -0.007059 0.000885 0.010277 0.006557 0.011535 -0.004251 -0.001966 0.000468 -0.001463 0.005622 0.001554 0.001783 0.002270 -0.013834 -0.002469 -0.002921 0.000178 0.000811 -0.000144 -0.000034 -0.011569 0.001016 0.006948 0.002961 -0.005399 0.001393 -0.004859 -0.002477 -0.000003 0.000921 0.000043 0.000529 0.000262 -0.001394 -0.000814 -0.001584 -0.001103 -0.143258 -0.022229 -0.016715 -0.003520 0.000170 0.003536 -0.003293 0.002103 0.004018 -0.002942 0.011368 0.000293 0.002005 0.001975 0.003339 0.001845 0.000116 0.000607 0.013813 0.004859 0.004065 0.003213 0.002190 0.001323 0.002112 0.009558 0.005012 -0.007884 -0.003497 -0.001882 -0.001543 0.000627 -0.002764 -0.001861 -0.001139 -0.000232 -0.000294 -0.000613 -0.001138 -0.000902 -0.000846 -0.000578 0.143837 -0.009083 -0.005406 -0.003550 0.001212 0.002039 -0.001027 0.003609 0.008912 -0.003046 -0.002714 0.000321 0.000518 -0.001854 0.001731 0.000872 0.000400 0.000558 -0.006352 -0.003856 -0.005074 0.000364 0.001698 -0.000195 0.000191 -0.001859 0.000469 -0.003881 -0.002750 0.000671 -0.001204 -0.000543 0.001733 0.000068 -0.000447 -0.000053 -0.000078 -0.000140 0.001114 0.000941 0.001412 0.000548 0.6985 0.3506 0.6238 -0.3044 -0.6434 0.7024 -0.6476 0.6805 0.3427 -0.2153 -0.2054 0.4206 -36.855 -35.162 72.017 -13.151 -12.547 25.697 -12.294 -11.729 24.022 1 B 11 0.7632 0.5632 0.3166 -0.5482 0.8238 -0.144 -0.3419 -0.0637 0.9376 -0.0385 -0.0014 0.04 -20.546 -0.771 21.317 -7.331 -0.275 7.606 -6.853 -0.257 7.11 2 H 1 0.4977 0.0128 0.8673 0.8473 -0.2212 -0.4829 0.1856 0.9752 -0.1209 -0.0385 -0.002 0.0404 -20.531 -1.044 21.575 -7.326 -0.373 7.698 -6.848 -0.348 7.197 3 H 1 0.348 0.5205 0.7797 0.3436 0.703 -0.6227 0.8722 -0.4847 -0.0658 -0.0114 -0.0016 0.013 -0.442 -0.06 0.502 -0.158 -0.021 0.179 -0.147 -0.02 0.167 4 N 14 -0.0239 -0.3271 0.9447 0.0616 0.9427 0.328 0.9978 -0.0661 0.0024 -0.0139 -0.0099 0.0238 -1.862 -1.334 3.196 -0.664 -0.476 1.14 -0.621 -0.445 1.066 5 C 13 -0.3424 -0.3492 0.8722 0.4737 0.7376 0.4812 0.8114 -0.5779 0.0871 -0.0101 -0.0013 0.0115 -5.411 -0.711 6.122 -1.931 -0.254 2.185 -1.805 -0.237 2.042 6 H 1 0.0665 0.8609 0.5043 0.2679 -0.5023 0.8221 0.9611 0.0804 -0.2641 -0.0054 -0.0037 0.0091 -2.886 -1.956 4.843 -1.03 -0.698 1.728 -0.963 -0.653 1.615 7 H 1 0.2204 -0.5781 0.7856 -0.4994 0.625 0.6 0.8379 0.5246 0.151 -0.0101 -0.006 0.0162 -1.358 -0.811 2.168 -0.484 -0.289 0.774 -0.453 -0.27 0.723 8 C 13 0.0535 -0.5707 0.8194 0.8871 -0.3495 -0.3014 0.4584 0.7431 0.4876 -0.0093 -0.0048 0.0141 -4.936 -2.561 7.497 -1.761 -0.914 2.675 -1.647 -0.854 2.501 9 H 1 -0.4565 0.6449 0.613 0.5315 -0.3549 0.7691 0.7135 0.6769 -0.1807 -0.0081 -0.0078 0.0159 -4.343 -4.137 8.48 -1.55 -1.476 3.026 -1.449 -1.38 2.829 10 H 1 -0.0327 0.916 0.3998 -0.5306 -0.3549 0.7697 0.847 -0.187 0.4977 -0.0094 -0.0088 0.0182 -1.256 -1.18 2.436 -0.448 -0.421 0.869 -0.419 -0.394 0.813 11 C 13 0.364 0.8306 -0.4214 0.1383 0.3992 0.9064 0.9211 -0.3882 0.0304 -0.0022 -0.0012 0.0034 -1.198 -0.626 1.824 -0.427 -0.224 0.651 -0.4 -0.209 0.609 12 H 1 -0.3783 -0.2082 0.902 -0.2242 0.966 0.1289 0.8981 0.1535 0.4121 -0.0023 -9.0E-4 0.0032 -1.223 -0.501 1.724 -0.436 -0.179 0.615 -0.408 -0.167 0.575 13 H 1 0.0919 0.8661 0.4914 0.7601 0.2578 -0.5964 0.6432 -0.4283 0.6346 -0.0024 -0.0013 0.0037 -1.304 -0.673 1.978 -0.465 -0.24 0.706 -0.435 -0.225 0.66 14 H 1 -0.2191 -0.1261 0.9675 -0.4612 0.8872 0.0111 0.8598 0.4437 0.2526 -0.0053 -0.0047 0.0101 -0.716 -0.634 1.349 -0.255 -0.226 0.481 -0.239 -0.211 0.45 15 C 13 -0.5947 0.7486 0.2931 -0.2656 -0.527 0.8073 0.7588 0.4022 0.5123 -0.0018 -0.0014 0.0032 -0.939 -0.756 1.695 -0.335 -0.27 0.605 -0.313 -0.252 0.565 16 H 1 0.1924 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42 5 1 1 7 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 6 1 1 1 6 1 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 0.004182363 -0.001861565 0.004801531 -0.000529640 0.000767638 -0.000856364 0.000565394 -0.000623153 0.001651018 -0.000727146 -0.000004757 0.000196076 -0.000124254 -0.000060246 0.000257148 0.000060862 0.000036030 0.000116805 0.000015115 -0.000020256 -0.000015929 -0.000367410 -0.000254740 -0.000082659 -0.000060812 0.000095821 -0.000221258 0.000071473 -0.000069104 -0.000172391 -0.000035806 0.000082028 -0.000063571 -0.000025788 -0.000001157 -0.000046216 -0.000023215 -0.000047600 -0.000062693 -0.000011553 -0.000030662 -0.000025515 -0.000017310 0.000087646 -0.000039250 -0.000034406 0.000004908 -0.000011699 -0.000051764 0.000033089 -0.000023178 -0.000077520 0.000008568 0.000007852 -0.000529450 0.000395316 -0.000151897 0.000633350 0.000329170 -0.000322210 -0.000001678 0.000072633 -0.000215431 -0.000079259 0.000041670 -0.000238938 -0.000022529 -0.000011428 -0.000016676 -0.000137025 -0.000072813 -0.000000701 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1 1 -813.837678881106 -813.837682641142 -0.000003760036 -813.837682879727 -0.000000238585 -813.837682887608 -0.000000007882 -813.837682894110 -0.000000006501 -813.837682894534 -0.000000000425 -813.837682894673 -0.000000000138 -813.837682894690 -0.000000000017 -813.837682895 8 0.7530 8.054706497568e+02 -4.604725513448e+03 1.629944775337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145429386 LenY= 3145284545 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. 0.7530 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 B H H N C H H C H H C H H H C H H H C H H C H H H C H H C C O O O O C H H H C H H H 11 1 1 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.19847 -0.00442 -0.00449 -0.01842 0.05249 0.00088 -0.00004 0.01969 0.00057 0.00040 0.01599 0.00008 -0.00003 -0.00010 0.00504 -0.00001 -0.00002 -0.00009 0.01677 -0.00048 -0.00018 -0.00018 0.00023 -0.00002 0.00033 0.07016 -0.00093 -0.00456 -0.00383 -0.00325 -0.00006 0.00278 0.00027 0.01094 0.00080 -0.00001 0.00001 -0.00001 -0.00012 -0.00000 0.00005 0.00003 284.68264 -19.74844 -20.05811 -5.95228 59.00739 3.95067 -0.17334 22.12999 2.55115 1.78313 17.97927 0.33749 -0.14652 -0.45226 5.66037 -0.03541 -0.07221 -0.40682 18.85165 -2.16264 -0.82092 -0.19925 1.02560 -0.06846 1.48870 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -813.8376829 0.753014 0. 0.750007 9.037E-9 6.799E-6 -6.2738181,1.172273,5.1015451,-9.784711,2.2002102,-3.331385 C01 [X(C11H25B1N1O4)] 2.2017705 0.90047 -0.0880232 -0.000000352 0.000012504 0.000007215 0.000003868 0.000000759 -0.000000011 -0.000009940 -0.000003516 -0.000004491 0.000001325 -0.000000453 0.000003811 0.000002284 0.000001370 -0.000005485 -0.000000911 0.000000442 0.000000321 0.000000814 0.000000317 -0.000001061 -0.000010242 -0.000012683 -0.000008087 0.000005122 -0.000005174 -0.000002561 0.000004155 0.000003758 0.000003784 0.000000724 -0.000005868 0.000001691 -0.000000962 -0.000001150 0.000000427 -0.000005153 0.000000501 0.000008549 0.000000857 0.000002150 -0.000001443 0.000007827 -0.000000237 -0.000005546 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-0.000000531 220.933 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Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 120 C1[X(C11H25BNO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.933 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,39,26,29,30,31,32,34,33/E:(1,2,3)(4,5,6);(1,2)(4,5)(6,7)(8,9)/CRV:8.4;4.3,5.3,6.1,7.1/rA:42nBHHN4CHHCHHCHHHCHHHCHHCHHHCHHC3C3O1O1OOCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s26;s26;s26;s29;s30;s30;s29;s34;s35;s35;s35;s33;s39;s39;s39;/rC:-2.7456,-.3134,-.4268;-2.8128,-1.4917,-.725;-3.4319,.157,.4604;-1.1938,.1472,-.263;-.6436,-.7081,.839;-1.4634,-.8092,1.5641;-.4976,-1.7066,.4033;-.553,-.1095,-1.595;-.8822,.7053,-2.2511;-1.0235,-1.0267,-1.9731;.6094,-.2485,1.5742;.8584,-1.0144,2.3235;1.4836,-.1248,.9233;.4438,.6922,2.1177;.959,-.2703,-1.6646;1.5132,.6084,-1.3122;1.3135,-1.1539,-1.1144;1.2232,-.4217,-2.7216;-1.2412,1.606,.0886;-2.0619,2.0171,-.513;-1.5578,1.6536,1.1402;-.004,2.4545,-.158;.2142,2.5337,-1.2313;-.2268,3.4725,.1937;.893,2.1095,.372;-3.5208,1.0275,-3.516;-4.5948,1.1798,-3.6774;-3.3608,.644,-2.4717;-2.7657,2.3199,-3.6827;-3.0615,-.0486,-4.4645;-1.9175,2.7439,-2.9365;-3.759,-.8957,-4.948;-1.7348,.0202,-4.676;-3.1411,2.9668,-4.7882;-2.4667,4.182,-5.0715;-2.8981,4.5619,-6.004;-2.6144,4.9098,-4.2607;-1.3879,4.0088,-5.1942;-1.1798,-.9846,-5.5072;-.1094,-.7627,-5.5851;-1.3307,-1.981,-5.067;-1.6439,-.9699,-6.5037; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "90_a_2COOMe.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 R40 R41 1 1 1 3 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 22 22 22 26 26 26 26 29 29 30 30 33 34 35 35 35 39 39 39 2 3 4 28 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 23 24 25 27 28 29 30 31 34 32 33 39 35 36 37 38 40 41 42 1.2174 1.2163 1.627 2.9731 1.4996 1.5002 1.5013 1.0991 1.0992 1.5237 1.0967 1.098 1.5222 1.1 1.0968 1.0989 1.097 1.0995 1.1 1.0975 1.0993 1.5203 1.0981 1.0998 1.0975 1.0967 1.124 1.5061 1.5061 1.2067 1.3348 1.1992 1.3453 1.4172 1.4184 1.0954 1.0995 1.0995 1.0959 1.0997 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 23 23 24 27 27 27 28 28 29 3 26 26 31 26 26 32 30 29 34 34 34 36 36 37 33 33 33 40 40 41 1 1 1 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 28 29 29 29 30 30 30 33 34 35 35 35 35 35 35 39 39 39 39 39 39 3 4 4 28 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 28 29 30 29 30 30 26 31 34 34 32 33 33 39 35 36 37 38 37 38 38 40 41 42 41 42 42 121.46 110.5694 110.809 47.9704 105.217 105.6399 105.5774 113.4644 113.1822 112.8097 105.2832 105.9911 118.9666 106.0783 108.8362 110.8584 106.0148 105.4066 118.8826 106.612 110.4445 108.7606 107.7479 113.7673 111.8915 107.598 107.0515 108.4855 113.728 112.4747 107.2823 108.6651 107.3158 107.0287 105.0245 105.9776 118.5978 107.0144 108.0965 111.4301 111.1276 107.454 114.293 106.6186 109.4013 107.5838 108.8781 110.8225 107.7737 108.9188 107.3356 112.9838 165.6538 125.8374 111.5012 122.66 125.5366 111.2995 123.1223 116.2415 116.5426 106.2532 110.8559 110.7242 110.1998 110.2414 108.5638 106.297 110.7272 110.9049 110.2344 110.198 108.4798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 4 2 2 2 3 3 3 1 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 20 20 20 21 21 21 27 29 30 27 27 28 28 30 30 27 27 28 28 29 29 26 31 26 32 30 30 30 29 29 29 1 1 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 30 30 33 33 33 34 34 34 3 3 4 4 4 4 4 4 28 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 34 34 33 33 39 39 39 35 35 35 28 28 5 8 19 5 8 19 26 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 3 3 3 31 34 31 34 31 34 32 33 32 33 32 33 35 35 39 39 40 41 42 36 37 38 -114.9906 112.6984 -60.564 59.7451 179.4791 77.0787 -162.6122 -42.8782 -174.355 -37.3142 74.8318 -159.5778 -152.316 -40.17 85.4204 77.4715 -170.3825 -44.7921 76.8495 -35.9566 -158.1656 -168.4005 78.7934 -43.4155 -38.0016 -150.8077 86.9833 -38.1074 74.9712 -158.9464 -152.6771 -39.5984 86.4839 76.7814 -170.14 -44.0576 -178.9622 -59.7656 63.6236 60.563 179.7596 -56.8512 -55.7405 63.4561 -173.1548 -59.9921 64.075 -178.4981 62.8207 -173.1122 -55.6852 179.4904 -56.4425 60.9844 65.6527 -178.0578 -58.759 -53.6069 62.6826 -178.0186 -170.9273 -54.6379 64.661 -43.8714 77.0817 -160.2757 133.588 -46.8289 13.8337 -166.5833 -105.3438 74.2393 -23.9337 158.3586 93.1958 -84.5119 -146.7156 35.5767 -178.1616 1.4369 177.2182 -0.5546 178.8353 -61.4349 59.051 179.7337 -60.5335 60.0235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00079 0.00210 0.00244 0.00264 0.00283 0.00305 0.00324 0.00366 0.00609 0.00706 0.00913 0.01304 0.01711 0.01990 0.02072 0.02198 0.02910 0.03362 0.03685 0.03715 0.03926 0.03984 0.04008 0.04055 0.04121 0.04243 0.04350 0.04508 0.04616 0.04689 0.04723 0.04771 0.05065 0.05291 0.05673 0.06270 0.06586 0.07031 0.07932 0.08035 0.08209 0.08213 0.08378 0.08427 0.08443 0.10189 0.11650 0.11896 0.12078 0.12147 0.12303 0.12407 0.12755 0.13284 0.13379 0.13753 0.13880 0.14782 0.15335 0.15920 0.16007 0.16428 0.17292 0.18647 0.18880 0.18943 0.18970 0.19016 0.19084 0.20452 0.20837 0.22137 0.22885 0.23753 0.24689 0.25443 0.25757 0.26724 0.27107 0.27410 0.28386 0.30019 0.30157 0.30476 0.30729 0.33031 0.33318 0.34458 0.34545 0.34558 0.34583 0.34601 0.34628 0.34634 0.34648 0.34654 0.34755 0.34875 0.34898 0.34987 0.35044 0.35150 0.35292 0.35395 0.35444 0.35516 0.35616 0.36333 0.36518 0.36949 0.37514 0.39822 0.40019 0.45563 0.47811 0.49851 0.76018 0.92757 0.95666 Angle between quadratic step and forces= 77.11 degrees. 1 2 3 0.00095499 0.00000138 0.00000000 0.00000086 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.30048 2.29848 3.07463 5.61828 2.83382 2.83492 2.83699 2.07707 2.07715 2.87942 2.07245 2.07496 2.87650 2.07868 2.07274 2.07663 2.07304 2.07782 2.07865 2.07403 2.07737 2.87289 2.07513 2.07834 2.07399 2.07238 2.12398 2.84619 2.84620 2.28026 2.52237 2.26607 2.54216 2.67820 2.68039 2.07009 2.07771 2.07784 2.07096 2.07815 2.07749 2.11988 1.92980 1.93398 0.83724 1.83638 1.84376 1.84267 1.98033 1.97540 1.96890 1.83754 1.84989 2.07636 1.85142 1.89955 1.93484 1.85031 1.83969 2.07489 1.86073 1.92762 1.89823 1.88056 1.98561 1.95287 1.87794 1.86840 1.89343 1.98493 1.96305 1.87243 1.89656 1.87301 1.86800 1.83302 1.84966 2.06992 1.86775 1.88664 1.94482 1.93954 1.87543 1.99479 1.86085 1.90941 1.87769 1.90028 1.93422 1.88101 1.90099 1.87336 1.97194 2.89120 2.19628 1.94606 2.14082 2.19103 1.94254 2.14889 2.02880 2.03405 1.85447 1.93480 1.93250 1.92335 1.92408 1.89479 1.85523 1.93255 1.93566 1.92395 1.92332 1.89333 -2.00696 1.96696 -1.05704 1.04275 3.13250 1.34528 -2.83812 -0.74836 -3.04307 -0.65126 1.30606 -2.78516 -2.65842 -0.70110 1.49087 1.35213 -2.97374 -0.78177 1.34128 -0.62756 -2.76051 -2.93914 1.37520 -0.75774 -0.66325 -2.63209 1.51815 -0.66510 1.30849 -2.77414 -2.66472 -0.69112 1.50943 1.34009 -2.96950 -0.76895 -3.12348 -1.04311 1.11044 1.05702 3.13740 -0.99224 -0.97286 1.10752 -3.02212 -1.04706 1.11832 -3.11538 1.09643 -3.02138 -0.97189 3.13270 -0.98511 1.06438 1.14586 -3.10770 -1.02554 -0.93562 1.09402 -3.10701 -2.98324 -0.95361 1.12855 -0.76570 1.34533 -2.79734 2.33155 -0.81732 0.24144 -2.90743 -1.83860 1.29572 -0.41772 2.76388 1.62657 -1.47501 -2.56067 0.62093 -3.10951 0.02508 3.09304 -0.00968 3.12127 -1.07224 1.03063 3.13694 -1.05651 1.04761 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00004 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 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 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 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7.415182 8.071386 7.040094 5.101588 4.633686 4.573202 8.417310 9.175175 8.102855 9.024917 5.539072 6.277720 6.150166 4.777536 7.089115 6.707172 8.082043 7.394876 6.597449 8.160766 7.949450 4.054462 4.617053 4.670099 4.476530 2.648931 5.156761 2.626681 2.080637 4.547783 5.410262 5.694183 6.367458 5.154467 1.099361 1.800429 1.784480 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.933 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,39,26,29,30,31,32,34,33/E:(1,2,3)(4,5,6);(1,2)(4,5)(6,7)(8,9)/CRV:8.4;4.3,5.3,6.1,7.1/rA:42nBHHN4CHHCHHCHHHCHHHCHHCHHHCHHC3C3O1O1OOCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s26;s26;s26;s29;s30;s30;s29;s34;s35;s35;s35;s33;s39;s39;s39;/rC:1.479,.6063,-1.9875;1.4441,1.8209,-2.062;1.865,-.0759,-2.9176;2.1825,.1388,-.5969;3.5704,.7044,-.6484;3.8811,.6144,-1.6988;3.4662,1.781,-.4529;1.34,.7224,.4986;.4466,.0895,.563;1.0067,1.6984,.1219;4.6493,.094,.2378;5.5798,.6557,.0683;4.4219,.1447,1.3096;4.8523,-.9532,-.0262;1.9562,.9142,1.8772;2.3107,-.0172,2.3357;2.7821,1.64,1.8712;1.1724,1.3235,2.5315;2.1548,-1.3621,-.6157;1.1881,-1.6232,-1.0651;2.934,-1.6702,-1.3272;2.2797,-2.1088,.7027;1.4121,-1.9195,1.3485;2.2732,-3.1846,.4743;3.2015,-1.8933,1.258;-1.8562,.0548,-1.2705;-2.4874,-.0666,-2.159;-.7872,.1723,-1.5972;-1.9623,-1.1477,-.37;-2.261,1.3363,-.5905;-1.038,-1.7313,.1412;-2.7986,2.2675,-1.1215;-1.8981,1.3379,.7049;-3.2337,-1.5082,-.1829;-3.4598,-2.6084,.6834;-4.545,-2.7531,.7184;-2.968,-3.5146,.3017;-3.0715,-2.397,1.6902;-2.1747,2.5228,1.4316;-1.8364,2.3401,2.4579;-1.6357,3.3788,1.0002;-3.2508,2.7473,1.421; 0.6045648 0.2700679 0.2297704 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= 380 380 380 380 380 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -813.837682894696 -813.837682895 1 0.7530 8.054706517568e+02 -4.604725509608e+03 1.629944769498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145429386 LenY= 3145284545 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. 0.7530 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12713 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.99D-14 1.00D-09 XBig12= 1.26D+02 2.31D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.99D-14 1.00D-09 XBig12= 1.28D+01 5.17D-01. 126 vectors produced by pass 2 Test12= 3.99D-14 1.00D-09 XBig12= 3.30D-01 8.34D-02. 126 vectors produced by pass 3 Test12= 3.99D-14 1.00D-09 XBig12= 4.73D-03 7.12D-03. 126 vectors produced by pass 4 Test12= 3.99D-14 1.00D-09 XBig12= 5.11D-05 7.50D-04. 126 vectors produced by pass 5 Test12= 3.99D-14 1.00D-09 XBig12= 5.07D-07 5.90D-05. 121 vectors produced by pass 6 Test12= 3.99D-14 1.00D-09 XBig12= 3.74D-09 3.89D-06. 47 vectors produced by pass 7 Test12= 3.99D-14 1.00D-09 XBig12= 2.64D-11 3.62D-07. 3 vectors produced by pass 8 Test12= 3.99D-14 1.00D-09 XBig12= 2.46D-13 3.12D-08. 3 vectors produced by pass 9 Test12= 3.99D-14 1.00D-09 XBig12= 2.53D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 930 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.056 0.089 149.602 -1.331 -2.083 142.308 169.942 -5.434 160.875 3.234 -5.027 157.011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 B H H N C H H C H H C H H H C H H H C H H C H H H C H H C C O O O O C H H H C H H H 11 1 1 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.19847 -0.00442 -0.00449 -0.01842 0.05249 0.00088 -0.00004 0.01969 0.00057 0.00040 0.01599 0.00008 -0.00003 -0.00010 0.00504 -0.00001 -0.00002 -0.00009 0.01677 -0.00048 -0.00018 -0.00018 0.00023 -0.00002 0.00033 0.07016 -0.00093 -0.00456 -0.00383 -0.00325 -0.00006 0.00278 0.00027 0.01094 0.00080 -0.00001 0.00001 -0.00001 -0.00012 -0.00000 0.00005 0.00003 284.68260 -19.74860 -20.05790 -5.95227 59.00739 3.95068 -0.17334 22.13000 2.55115 1.78313 17.97927 0.33749 -0.14651 -0.45225 5.66040 -0.03541 -0.07222 -0.40683 18.85162 -2.16263 -0.82091 -0.19925 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3.966 8 0.604 1.951 3.492 9 0.605 1.947 3.406 10 0.611 1.927 3.002 11 0.615 1.911 2.779 12 0.624 1.883 2.468 13 0.625 1.880 2.445 14 0.628 1.869 2.349 15 0.638 1.840 2.136 16 0.644 1.821 2.018 17 0.661 1.768 1.754 18 0.666 1.753 1.691 19 0.673 1.733 1.613 20 0.691 1.680 1.435 21 0.693 1.673 1.414 22 0.696 1.665 1.390 23 0.700 1.652 1.356 24 0.702 1.646 1.339 25 0.716 1.608 1.241 26 0.743 1.533 1.077 27 0.756 1.497 1.010 28 0.777 1.440 0.914 29 0.808 1.363 0.798 30 0.809 1.361 0.796 31 0.810 1.359 0.793 32 0.884 1.186 0.590 33 0.946 1.055 0.469 0.413480e+25 24.616454 56.681481 0.303884e+10 9.482708 21.834742 0.200000e+01 0.301030 0.693147 0.151829e+09 8.181353 18.838262 0.448088e+07 6.651363 15.315329 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6850 -2.0944 5.4205 6.0504 -93.5753 -103.7117 -114.0284 7.5669 -2.8242 9.6235 10.1965 0.0601 -10.2566 7.5669 -2.8242 9.6235 0.9690 -23.6142 48.5579 -18.8198 -36.3626 30.8720 -32.3052 -10.1938 31.0449 -6.8795 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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) 0 2-A -813.8376829 0.753014 0. 0.750007 1.938E-9 6.796E-6 0.3666919 0.3887712 -813.4489117 -813.4479675 -813.5245088 -6.2738164,1.1722708,5.1015456,-9.7847136,2.2002065,-3.3313862 C01 [X(C11H25B1N1O4)] 2.2017707 0.90047 -0.0880229 0.5190563 0.1230775 -0.0424863 0.1416089 0.1701207 0.2846572 -0.0535794 0.2113183 -0.0656802 -0.1677766 0.0436999 0.0196546 -0.06159 -0.3377043 -0.0529376 0.018615 -0.0385103 -0.0752956 -0.2028017 -0.0177098 0.0554437 0.012571 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0.7639243 -0.294803 -0.0222172 -0.1843168 0.3748067 0.0479374 0.0153436 -0.0671959 -0.0073668 0.0132431 0.0485341 -0.0459797 0.0928044 -0.0506961 0.0538108 -0.0297964 0.0653488 0.0024682 -0.0634571 0.0229573 0.0350709 -0.0994657 -0.0201247 -0.0692807 -0.0421445 0.0737667 0.0627908 -0.0267677 0.0317386 0.0005667 0.0065811 0.0641961 0.4072908 -0.1804643 -0.2002589 -0.2163091 0.4733222 0.2688123 -0.1796312 0.2080544 0.5102985 -0.0945553 0.0076561 0.0463413 -0.0426187 0.039012 -0.0218935 0.0007357 -0.024876 0.0731779 0.0449589 -0.0217938 0.0424548 0.0564534 -0.0696618 -0.0014615 0.0398938 0.0613722 -0.0041923 0.0270684 0.0163397 -0.0833579 0.0625637 0.0298634 -0.0074932 0.0121728 -0.0315206 -0.0849101 147.5144329|-1.3080075|151.3673002|12.5923144|-5.9831757|170.0843984 -0.000000357 0.000012493 0.000007203 0.000003875 0.000000758 0.000000006 -0.000009947 -0.000003508 -0.000004505 0.000001309 -0.000000417 0.000003838 0.000002276 0.000001378 -0.000005476 -0.000000910 0.000000439 0.000000323 0.000000815 0.000000300 -0.000001071 -0.000010251 -0.000012694 -0.000008119 0.000005126 -0.000005179 -0.000002557 0.000004156 0.000003765 0.000003784 0.000000731 -0.000005860 0.000001702 -0.000000962 -0.000001153 0.000000429 -0.000005149 0.000000502 0.000008544 0.000000857 0.000002148 -0.000001444 0.000007838 -0.000000237 -0.000005560 -0.000000995 -0.000001869 0.000000152 -0.000003019 -0.000000179 0.000000590 -0.000001910 0.000001659 -0.000001423 -0.000007306 -0.000010114 0.000007962 0.000006611 0.000007479 0.000002630 -0.000000711 -0.000003085 -0.000001712 0.000012431 0.000000089 -0.000005520 -0.000005530 0.000001230 0.000000600 0.000002751 0.000000044 0.000000244 -0.000002987 0.000000273 -0.000000194 -0.000014693 0.000004212 0.000002739 0.000002693 0.000009778 -0.000007773 0.000023834 -0.000011971 -0.000005899 -0.000032377 -0.000005574 -0.000000786 -0.000016225 -0.000009091 0.000009954 0.000018689 0.000011179 0.000006574 0.000000263 0.000006720 0.000000064 0.000020178 -0.000004544 -0.000007049 0.000004041 0.000001769 -0.000006170 -0.000001727 -0.000000945 0.000005205 0.000001847 0.000001770 -0.000000921 0.000001226 0.000000251 -0.000001142 0.000001466 0.000000448 -0.000001248 -0.000010415 0.000011584 0.000008006 0.000001318 -0.000001259 -0.000000644 0.000001272 -0.000001573 -0.000000819 -0.000000135 -0.000001012 -0.000000519 220.933 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,39,26,29,30,31,32,34,33/E:(1,2,3)(4,5,6);(1,2)(4,5)(6,7)(8,9)/CRV:8.4;4.3,5.3,6.1,7.1/rA:42nBHHN4CHHCHHCHHHCHHHCHHCHHHCHHC3C3O1O1OOCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s26;s26;s26;s29;s30;s30;s29;s34;s35;s35;s35;s33;s39;s39;s39;/rC:-2.7456,-.3134,-.4268;-2.8128,-1.4917,-.725;-3.4319,.157,.4604;-1.1938,.1472,-.263;-.6436,-.7081,.839;-1.4634,-.8092,1.5641;-.4976,-1.7066,.4033;-.553,-.1095,-1.595;-.8822,.7053,-2.2511;-1.0235,-1.0267,-1.9731;.6094,-.2485,1.5742;.8584,-1.0144,2.3235;1.4836,-.1248,.9233;.4438,.6922,2.1177;.959,-.2703,-1.6646;1.5132,.6084,-1.3122;1.3135,-1.1539,-1.1144;1.2232,-.4217,-2.7216;-1.2412,1.606,.0886;-2.0619,2.0171,-.513;-1.5578,1.6536,1.1402;-.004,2.4545,-.158;.2142,2.5337,-1.2313;-.2268,3.4725,.1937;.893,2.1095,.372;-3.5208,1.0275,-3.516;-4.5948,1.1798,-3.6774;-3.3608,.644,-2.4717;-2.7657,2.3199,-3.6827;-3.0615,-.0486,-4.4645;-1.9175,2.7439,-2.9365;-3.759,-.8957,-4.948;-1.7348,.0202,-4.676;-3.1411,2.9668,-4.7882;-2.4667,4.182,-5.0715;-2.8981,4.5619,-6.004;-2.6144,4.9098,-4.2607;-1.3879,4.0088,-5.1942;-1.1798,-.9846,-5.5072;-.1094,-.7627,-5.5851;-1.3307,-1.981,-5.067;-1.6439,-.9699,-6.5037; Gaussian 16 8-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C11H25BNO4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.933 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,39,26,29,30,31,32,34,33/E:(1,2,3)(4,5,6);(1,2)(4,5)(6,7)(8,9)/CRV:8.4;4.3,5.3,6.1,7.1/rA:42nBHHN4CHHCHHCHHHCHHHCHHCHHHCHHC3C3O1O1OOCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s26;s26;s26;s29;s30;s30;s29;s34;s35;s35;s35;s33;s39;s39;s39;/rC:-2.7456,-.3134,-.4268;-2.8128,-1.4917,-.725;-3.4319,.157,.4604;-1.1938,.1472,-.263;-.6436,-.7081,.839;-1.4634,-.8092,1.5641;-.4976,-1.7066,.4033;-.553,-.1095,-1.595;-.8822,.7053,-2.2511;-1.0235,-1.0267,-1.9731;.6094,-.2485,1.5742;.8584,-1.0144,2.3235;1.4836,-.1248,.9233;.4438,.6922,2.1177;.959,-.2703,-1.6646;1.5132,.6084,-1.3122;1.3135,-1.1539,-1.1144;1.2232,-.4217,-2.7216;-1.2412,1.606,.0886;-2.0619,2.0171,-.513;-1.5578,1.6536,1.1402;-.004,2.4545,-.158;.2142,2.5337,-1.2313;-.2268,3.4725,.1937;.893,2.1095,.372;-3.5208,1.0275,-3.516;-4.5948,1.1798,-3.6774;-3.3608,.644,-2.4717;-2.7657,2.3199,-3.6827;-3.0615,-.0486,-4.4645;-1.9175,2.7439,-2.9365;-3.759,-.8957,-4.948;-1.7348,.0202,-4.676;-3.1411,2.9668,-4.7882;-2.4667,4.182,-5.0715;-2.8981,4.5619,-6.004;-2.6144,4.9098,-4.2607;-1.3879,4.0088,-5.1942;-1.1798,-.9846,-5.5072;-.1094,-.7627,-5.5851;-1.3307,-1.981,-5.067;-1.6439,-.9699,-6.5037; chk=90_a_2COOMe.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "90_a_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 987 A 877 A 877 1292 987 68 67 1355.5095561739 42 42 42 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 -0.0371507151 0.000000 1.217363 0.000000 1.216302 2.122948 0.000000 1.627022 2.349672 2.352159 0.000000 2.485314 2.786791 2.943911 1.499592 0.000000 2.419398 2.743487 2.454928 2.079856 1.099136 0.000000 2.771945 2.584499 3.476561 2.089296 1.099181 1.756557 0.000000 2.492745 2.788244 3.547339 1.500176 2.508154 3.361256 2.558664 0.000000 2.799682 3.298977 3.762179 2.088313 3.406398 4.145760 3.607048 1.096692 0.000000 2.421883 2.230619 3.622632 2.081206 2.855537 3.571070 2.527085 1.098024 1.759807 0.000000 3.907020 4.306303 4.211592 2.604557 1.523722 2.147389 2.173158 3.378524 4.215216 3.981946 0.000000 4.587476 4.795821 4.821861 3.500161 2.133904 2.451500 2.450584 4.262116 5.187916 4.690763 1.099992 0.000000 4.443480 4.800485 4.945264 2.941033 2.207245 3.092523 2.587914 3.238782 4.045140 3.935521 1.096845 1.772738 0.000000 4.202138 4.843154 4.249011 2.940472 2.185849 2.489627 3.095043 3.926812 4.565606 4.673545 1.098905 1.768186 1.781851 0.000000 3.906237 4.074526 4.896825 2.602600 3.004713 4.072265 2.908742 1.522179 2.164712 2.144242 3.257766 4.058236 2.644607 3.936714 0.000000 4.446456 4.844548 5.272540 2.939568 3.318494 4.375252 3.513556 2.205521 2.574624 3.089501 3.143666 4.034941 2.352920 3.593696 1.097007 0.000000 4.201908 4.158459 5.168919 2.950305 2.800885 3.873582 2.426744 2.192176 3.093494 2.493071 2.923074 3.470770 2.289167 3.822385 1.099538 1.784506 0.000000 4.585803 4.628279 5.668362 3.494316 4.030526 5.073010 3.791704 2.126452 2.433970 2.444178 4.342957 5.092951 3.666308 5.026634 1.099972 1.769652 1.768418 0.000000 2.492568 3.567610 2.652736 1.501273 2.505009 2.838964 3.409522 2.500111 2.532636 3.350926 3.011809 4.033542 3.334177 2.791313 3.381603 3.247117 3.948460 4.252283 0.000000 2.430212 3.594531 2.506794 2.076692 3.356521 3.558153 4.141547 2.823108 2.476672 3.531983 4.077459 5.075831 4.384249 3.867110 3.960460 3.924902 4.670190 4.649557 1.097527 0.000000 2.781246 3.866170 2.492777 2.090651 2.550339 2.500861 3.599739 3.405765 3.585639 4.142722 2.916105 3.789049 3.529911 2.426232 4.231255 4.066699 4.605447 5.191823 1.099295 1.766095 0.000000 3.905067 4.876826 4.172629 2.598066 3.377077 3.968252 4.227631 2.990001 2.865676 4.056166 3.268483 4.351381 3.167826 2.912871 3.259185 2.653736 3.958650 4.043648 1.520267 2.133619 2.177355 0.000000 4.184865 5.061892 4.669457 2.935111 3.940886 4.669383 4.599766 2.776137 2.363269 3.841634 3.970833 5.063610 3.649849 3.828729 2.933457 2.323944 3.849689 3.460308 2.172677 2.442026 3.088401 1.098109 0.000000 4.589345 5.672291 4.619083 3.492982 4.250536 4.662643 5.190347 4.016950 3.750181 5.056877 4.055971 5.083863 4.049505 3.446968 4.343764 3.673997 5.048436 5.076056 2.126924 2.446473 2.444538 1.099813 1.762454 0.000000 4.443888 5.282589 4.746045 2.934031 3.243149 3.936127 4.061687 3.299034 3.464643 4.359839 2.661988 3.683544 2.375959 2.293073 3.133029 2.339758 3.610515 4.010806 2.211016 3.086013 2.608598 1.097507 1.791939 1.772967 0.000000 3.455689 3.825815 4.071513 4.095318 5.500611 5.780418 5.654669 3.713591 2.943802 3.582761 6.678125 7.579362 6.788166 6.897008 5.018049 5.511184 5.822063 5.023609 4.303989 3.482221 5.091680 5.067581 4.630187 5.530844 5.980704 0.000000 4.026797 4.362184 4.418079 4.928556 6.290780 6.421390 6.462946 4.725938 4.005317 4.530642 7.530147 8.400150 7.734001 7.694639 6.082668 6.574751 6.850014 6.109587 5.060681 4.138792 5.714545 5.923313 5.562556 6.270587 6.883099 1.096654 0.000000 2.340168 2.812866 2.973067 3.133802 4.491321 4.690298 4.689159 3.036430 2.489139 2.915884 5.738327 6.598917 5.965302 5.961470 4.488674 5.010088 5.188792 4.712868 3.460189 2.721918 4.161157 4.460794 4.229610 4.992601 5.322467 1.123959 1.806533 0.000000 4.187538 4.824784 4.720936 4.345759 5.841065 6.246283 6.168621 3.893119 2.864245 4.142123 6.754520 7.767006 6.726703 6.826032 4.965428 5.182375 5.941628 4.934694 4.129939 3.261021 5.016277 4.479794 3.864542 4.775005 5.465398 1.506139 2.155316 2.151620 0.000000 4.058642 4.015933 4.943055 4.602036 5.865856 6.282958 5.746063 3.811853 3.196338 3.364017 7.069761 7.897807 7.049238 7.494017 4.904369 5.594262 5.620062 4.640599 5.175067 4.569530 6.047359 5.844598 5.277460 6.490894 6.609580 1.506143 2.116488 2.130863 2.511664 0.000000 4.041186 4.861332 4.530360 3.796552 5.271940 5.752033 5.742524 3.435554 2.386918 3.993014 5.973805 7.035477 5.890249 5.943888 4.356320 4.355221 5.380675 4.464415 3.302011 2.534292 4.235243 3.386035 2.737862 3.631423 4.387156 2.419215 3.187948 2.590116 1.206659 3.382513 0.000000 4.669836 4.368521 5.519611 5.442174 6.575040 6.905390 6.319074 4.705288 4.255895 4.043521 7.876679 8.614546 7.908973 8.373111 5.782030 6.578559 6.363485 5.477596 6.161587 5.570830 6.957751 6.947533 6.431257 7.615415 7.679517 2.409549 2.573088 2.943061 3.595531 1.199153 4.547973 0.000000 4.380540 4.365624 5.411284 4.447855 5.668955 6.300837 5.505614 3.302480 2.660147 2.984551 6.680821 7.535850 6.460006 7.166033 4.050864 4.712773 4.832763 3.572742 5.045757 4.628796 6.043811 5.416077 4.688507 6.156783 6.062387 2.355874 3.243708 2.809331 2.708859 1.345254 3.236912 2.238445 0.000000 5.471566 6.041169 5.960493 5.676247 7.169983 7.577926 7.468632 5.134087 4.080961 5.325111 8.055193 9.078742 7.972981 8.106632 6.086669 6.269573 7.093717 5.899186 5.407872 4.510502 6.275142 5.616352 4.908954 5.793849 6.605836 2.350273 2.557394 3.287881 1.334782 3.033772 2.230702 3.914860 3.266911 0.000000 6.469889 7.155614 6.908970 6.404791 7.884867 8.363607 8.278044 5.845120 4.748989 6.230011 8.559093 9.630447 8.372098 8.504964 6.570097 6.537788 7.643320 6.350736 5.896126 5.062703 6.767843 5.761252 4.965043 5.765655 6.724159 3.671778 3.935131 4.480632 2.342126 4.315136 2.632136 5.241046 4.244128 1.418400 0.000000 7.409248 8.032517 7.840705 7.439967 8.926521 9.390603 9.279519 6.838187 5.746433 7.141011 9.637050 10.703006 9.442079 9.597139 7.553690 7.556617 8.620652 7.252269 6.971562 6.109583 7.829049 6.855157 6.048065 6.836241 7.812795 4.366971 4.441905 5.295441 3.229953 4.863503 3.698180 5.625104 4.872733 2.020297 1.095442 0.000000 6.480601 7.315771 6.748816 6.378281 7.839182 8.243847 8.367247 6.045593 4.971660 6.557905 8.429043 9.513651 8.307608 8.235638 6.807626 6.650820 7.880137 6.746981 5.631866 4.766448 6.394466 5.447542 4.777538 5.254393 6.450260 4.055746 4.263215 4.685640 2.657961 4.982719 2.632631 5.957073 4.985428 2.081136 1.099476 1.800165 0.000000 6.576694 7.229105 7.140642 6.266263 7.694335 8.300212 8.049219 5.532788 4.453168 5.988667 8.241705 9.316357 7.921907 8.235203 6.023045 5.920200 7.113040 5.706221 5.805412 5.131794 6.760186 5.449272 4.521882 5.537587 6.308073 4.031673 4.537422 4.756750 2.652428 4.449300 2.641544 5.453211 4.037042 2.079580 1.099547 1.800679 1.785384 0.000000 5.358465 5.078724 6.479815 5.364964 6.374869 7.079156 5.993382 4.057651 3.680560 3.537803 7.340999 8.091730 7.013187 7.974119 4.455355 5.233322 5.053901 3.721642 6.166667 5.893316 7.161790 6.467165 5.710092 7.298902 6.959516 3.673386 4.437937 4.077233 4.094337 2.346117 4.588503 2.640689 1.417241 4.469605 5.342289 5.827768 6.193246 5.007555 0.000000 5.810300 5.608935 6.959385 5.507111 6.446517 7.276402 6.074696 4.067515 3.723937 3.735178 7.213674 7.971599 6.730830 7.858448 4.093155 4.771805 4.707913 3.176700 6.251573 6.104638 7.291516 6.309941 5.470548 7.165546 6.688883 4.373069 5.247058 4.716352 4.491946 3.237386 4.751909 3.707224 2.020214 4.871962 5.501966 6.025288 6.340930 4.955332 1.095904 0.000000 5.129806 4.614026 6.288006 5.256100 6.080632 6.735150 5.540181 4.020289 3.917487 3.252289 7.132465 7.768343 6.873851 7.868579 4.443579 5.375032 4.826908 3.801899 6.281297 6.104038 7.196648 6.747771 6.122247 7.657286 7.159594 4.031533 4.751466 4.212845 4.740607 2.663271 5.216132 2.662534 2.078733 5.276005 6.266859 6.792952 7.055624 5.991455 1.099708 1.801113 0.000000 6.210758 5.918748 7.277751 6.355835 7.415182 8.071386 7.040094 5.101588 4.633686 4.573202 8.417310 9.175175 8.102855 9.024917 5.539072 6.277720 6.150166 4.777536 7.089115 6.707172 8.082043 7.394876 6.597449 8.160766 7.949450 4.054462 4.617053 4.670099 4.476530 2.648931 5.156761 2.626681 2.080637 4.547783 5.410262 5.694183 6.367458 5.154467 1.099361 1.800429 1.784480 0.000000 C11H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.933 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;35,39,26,29,30,31,32,34,33/E:(1,2,3)(4,5,6);(1,2)(4,5)(6,7)(8,9)/CRV:8.4;4.3,5.3,6.1,7.1/rA:42nBHHN4CHHCHHCHHHCHHHCHHCHHHCHHC3C3O1O1OOCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s26;s26;s26;s29;s30;s30;s29;s34;s35;s35;s35;s33;s39;s39;s39;/rC:1.479,.6063,-1.9875;1.4441,1.8209,-2.062;1.865,-.0759,-2.9176;2.1825,.1388,-.5969;3.5704,.7044,-.6484;3.8811,.6144,-1.6988;3.4662,1.781,-.4529;1.34,.7224,.4986;.4466,.0895,.563;1.0067,1.6984,.1219;4.6493,.094,.2378;5.5798,.6557,.0683;4.4219,.1447,1.3096;4.8523,-.9532,-.0262;1.9562,.9142,1.8772;2.3107,-.0172,2.3357;2.7821,1.64,1.8712;1.1724,1.3235,2.5315;2.1548,-1.3621,-.6157;1.1881,-1.6232,-1.0651;2.934,-1.6702,-1.3272;2.2797,-2.1088,.7027;1.4121,-1.9195,1.3485;2.2732,-3.1846,.4743;3.2015,-1.8933,1.258;-1.8562,.0548,-1.2705;-2.4874,-.0666,-2.159;-.7872,.1723,-1.5972;-1.9623,-1.1477,-.37;-2.261,1.3363,-.5905;-1.038,-1.7313,.1412;-2.7986,2.2675,-1.1215;-1.8981,1.3379,.7049;-3.2337,-1.5082,-.1829;-3.4598,-2.6084,.6834;-4.545,-2.7531,.7184;-2.968,-3.5146,.3017;-3.0715,-2.397,1.6902;-2.1747,2.5228,1.4316;-1.8364,2.3401,2.4579;-1.6357,3.3788,1.0002;-3.2508,2.7473,1.421; 0.6045648 0.2700679 0.2297704 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= 981 981 981 981 981 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -814.324988315038 -814.427999865773 -0.103011550735 -814.746730618299 -0.318730752526 -814.747523395344 -0.000792777045 -814.747588393926 -0.000064998581 -814.747607914687 -0.000019520761 -814.747608898063 -0.000000983377 -814.747609114113 -0.000000216050 -814.747609138596 -0.000000024483 -814.747609143721 -0.000000005125 -814.747609144441 -0.000000000720 -814.747609144609 -0.000000000168 -814.747609144642 -0.000000000033 -814.747609144647 -0.000000000005 -814.747609145 14 0.7532 8.104482204184e+02 -4.611284926606e+03 1.630616691585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143758248 LenY= 3142783092 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. 0.7532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 B H H N C H H C H H C H H H C H H H C H H C H H H C H H C C O O O O C H H H C H H H 11 1 1 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.11817 -0.00423 -0.00416 -0.00932 0.04459 0.00101 -0.00013 0.01605 0.00045 0.00033 0.01328 0.00009 -0.00005 -0.00012 0.00404 -0.00001 -0.00002 -0.00010 0.01239 -0.00049 -0.00017 -0.00017 0.00024 -0.00002 0.00036 0.05484 -0.00095 -0.00531 -0.00290 -0.00274 -0.00016 0.00124 0.00023 0.00955 0.00059 -0.00001 0.00001 -0.00001 -0.00009 -0.00000 0.00006 0.00003 169.50200 -18.88622 -18.60758 -3.01181 50.13069 4.53000 -0.56263 18.04289 2.01080 1.47206 14.93362 0.40195 -0.20193 -0.55354 4.53840 -0.05651 -0.07001 -0.44000 13.92720 -2.17714 -0.77499 -0.18971 1.09002 -0.08297 1.61902 61.65595 -4.25031 -23.75699 -3.25651 -3.08377 0.09483 -0.75199 -0.13843 -5.79165 0.65821 -0.03912 0.05770 -0.05475 -0.09804 -0.01233 0.25637 0.15507 60.48253 -6.73907 -6.63965 -1.07469 17.88788 1.61641 -0.20076 6.43815 0.71750 0.52527 5.32869 0.14343 -0.07205 -0.19752 1.61941 -0.02016 -0.02498 -0.15700 4.96957 -0.77686 -0.27654 -0.06769 0.38895 -0.02960 0.57771 22.00038 -1.51661 -8.47708 -1.16200 -1.10037 0.03384 -0.26833 -0.04940 -2.06660 0.23487 -0.01396 0.02059 -0.01954 -0.03498 -0.00440 0.09148 0.05533 56.53978 -6.29977 -6.20682 -1.00463 16.72180 1.51104 -0.18767 6.01846 0.67073 0.49103 4.98132 0.13408 -0.06736 -0.18464 1.51385 -0.01885 -0.02335 -0.14677 4.64561 -0.72622 -0.25851 -0.06328 0.36359 -0.02767 0.54005 20.56621 -1.41775 -7.92448 -1.08625 -1.02863 0.03163 -0.25084 -0.04618 -1.93189 0.21956 -0.01305 0.01925 -0.01826 -0.03270 -0.00411 0.08552 0.05173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.350009 0.002033 0.004940 0.011287 0.010436 0.010759 0.001025 -0.007099 -0.005090 -0.007085 0.006382 0.002745 0.000366 0.001236 -0.003006 -0.001241 -0.000756 -0.001316 0.012328 -0.005869 0.001022 -0.001178 -0.001782 -0.001072 -0.000490 0.077870 0.007982 0.062471 0.002238 0.005621 0.001016 0.019152 0.005114 -0.000100 -0.000252 0.000461 0.000050 0.000018 -0.000012 -0.000275 -0.000305 0.000241 -0.157525 0.034843 -0.009462 -0.003644 -0.012167 -0.010088 -0.000005 -0.007697 -0.007415 -0.001385 -0.006783 -0.001686 -0.002263 0.000236 -0.004820 -0.001304 -0.001362 -0.001555 -0.003702 0.012653 0.002735 0.000459 -0.000088 0.001446 -0.000166 -0.043610 -0.007533 -0.032627 0.000220 -0.000744 -0.000427 -0.003819 -0.002904 0.003473 0.000597 -0.000119 0.000425 -0.000211 -0.000410 -0.000546 0.000221 -0.000322 -0.192484 -0.036876 0.004522 -0.007643 0.001730 -0.000671 -0.001021 0.014795 0.012505 0.008470 0.000401 -0.001059 0.001897 -0.001472 0.007826 0.002546 0.002117 0.002871 -0.008626 -0.006784 -0.003757 0.000719 0.001870 -0.000373 0.000655 -0.034260 -0.000449 -0.029843 -0.002459 -0.004877 -0.000589 -0.015333 -0.002210 -0.003373 -0.000345 -0.000342 -0.000475 0.000193 0.000422 0.000821 0.000085 0.000082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.174765 0.004707 0.002303 0.001097 0.007294 -0.000419 0.004057 0.001417 0.001310 0.000377 -0.006358 0.000655 -0.000432 -0.002184 0.000472 -0.000256 0.000792 -0.000102 -0.010618 -0.003883 -0.006200 -0.001686 -0.000322 -0.000913 -0.000886 0.017127 0.002377 0.012159 0.001719 0.002478 0.003147 0.016500 0.002210 0.004451 0.001170 0.000615 0.000824 0.000614 -0.000706 -0.000401 -0.001017 -0.000676 -0.117711 -0.007485 -0.020724 0.003531 0.015630 0.001419 0.005303 0.003512 -0.002955 0.001078 0.012920 0.001586 0.001865 0.001862 0.004088 0.001252 0.001554 -0.000051 0.011368 0.005281 0.001141 0.001749 0.000395 0.000654 0.001388 -0.038846 0.004191 -0.021048 -0.003031 -0.003682 -0.000033 -0.005575 -0.002746 -0.000291 -0.000889 -0.000475 -0.000524 -0.000709 -0.001229 -0.000919 -0.001003 -0.000920 -0.033760 -0.005882 0.029914 0.004244 0.005365 -0.000896 0.004067 0.003566 -0.002819 0.010649 -0.004911 -0.000401 -0.000406 -0.000758 0.001570 -0.000618 0.001261 0.001050 -0.008836 -0.010276 -0.001946 -0.003068 -0.002778 -0.001903 -0.001742 -0.005069 0.001169 -0.002360 -0.001330 0.000292 -0.002153 -0.003437 0.001853 0.000964 -0.001477 -0.000359 -0.000554 -0.000691 0.001061 0.000792 0.001408 0.000656 0.29 -0.3394 0.8948 -0.1944 0.8946 0.4023 0.9371 0.2906 -0.1934 -0.2178 -0.2107 0.4285 -37.294 -36.072 73.366 -13.308 -12.871 26.179 -12.44 -12.032 24.472 1 B 11 0.1732 0.0676 0.9826 0.9724 -0.1702 -0.1597 0.1565 0.9831 -0.0952 -0.0386 0.0024 0.0362 -20.595 1.301 19.294 -7.349 0.464 6.885 -6.87 0.434 6.436 2 H 1 -0.342 0.6867 -0.6415 0.8166 0.5549 0.1587 -0.4649 0.4696 0.7506 -0.0386 0.0025 0.0361 -20.569 1.323 19.247 -7.34 0.472 6.868 -6.861 0.441 6.42 3 H 1 -0.1128 -0.5041 0.8562 -0.2043 0.8551 0.4765 0.9724 0.1212 0.1995 -0.0106 -0.0015 0.0121 -0.409 -0.059 0.469 -0.146 -0.021 0.167 -0.136 -0.02 0.156 4 N 14 -0.2097 0.9704 -0.1195 -0.5978 -0.0305 0.8011 0.7737 0.2395 0.5865 -0.0144 -0.0101 0.0245 -1.933 -1.36 3.293 -0.69 -0.485 1.175 -0.645 -0.454 1.098 5 C 13 0.0137 0.9957 0.0918 -0.1248 -0.0894 0.9881 0.9921 -0.025 0.1231 -0.0102 -8.0E-4 0.0109 -5.43 -0.411 5.84 -1.937 -0.147 2.084 -1.811 -0.137 1.948 6 H 1 -0.532 -0.2129 0.8195 -0.5567 0.8172 -0.1491 0.638 0.5355 0.5533 -0.0055 -0.0035 0.009 -2.945 -1.873 4.818 -1.051 -0.668 1.719 -0.982 -0.625 1.607 7 H 1 -0.5798 0.8139 -0.0366 0.7992 0.5595 -0.2196 0.1583 0.1566 0.9749 -0.0089 -0.0071 0.0159 -1.19 -0.949 2.139 -0.425 -0.339 0.763 -0.397 -0.317 0.713 8 C 13 -0.3278 0.9412 0.0817 0.9301 0.3063 0.2028 -0.1659 -0.1425 0.9758 -0.0081 -0.0053 0.0134 -4.33 -2.83 7.16 -1.545 -1.01 2.555 -1.444 -0.944 2.388 9 H 1 0.2292 0.8143 -0.5333 0.9721 -0.2194 0.0828 0.0495 0.5374 0.8419 -0.0083 -0.0071 0.0153 -4.404 -3.777 8.18 -1.571 -1.348 2.919 -1.469 -1.26 2.729 10 H 1 -0.6519 -0.1636 0.7404 0.122 0.9411 0.3154 0.7484 -0.296 0.5935 -0.0099 -0.0093 0.0191 -1.327 -1.242 2.569 -0.473 -0.443 0.917 -0.443 -0.414 0.857 11 C 13 -0.2897 0.7327 0.6158 -0.1815 -0.6738 0.7163 0.9397 0.0958 0.3282 -0.0023 -0.0011 0.0034 -1.217 -0.578 1.796 -0.434 -0.206 0.641 -0.406 -0.193 0.599 12 H 1 0.1333 0.9904 0.0362 0.8199 -0.0897 -0.5654 0.5567 -0.1051 0.824 -0.0023 -9.0E-4 0.0032 -1.246 -0.465 1.712 -0.445 -0.166 0.611 -0.416 -0.155 0.571 13 H 1 -0.5275 -0.1929 0.8273 0.3892 0.8108 0.4372 0.7552 -0.5526 0.3526 -0.0025 -0.0012 0.0037 -1.325 -0.652 1.976 -0.473 -0.233 0.705 -0.442 -0.217 0.659 14 H 1 0.0391 0.9903 -0.1336 0.9482 -0.0789 -0.3076 0.3152 0.1146 0.9421 -0.005 -0.0044 0.0094 -0.673 -0.587 1.259 -0.24 -0.209 0.449 -0.224 -0.196 0.42 15 C 13 0.9318 0.2734 -0.2385 -0.2224 0.9498 0.2201 0.2867 -0.152 0.9459 -0.0016 -0.0014 0.003 -0.873 -0.74 1.614 -0.312 -0.264 0.576 -0.291 -0.247 0.538 16 H 1 -0.4733 0.8762 -0.0915 0.7875 0.3742 -0.4897 0.3948 0.3038 0.8671 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3.19442 3.19995 3.20566 3.21039 3.21943 3.22335 3.23467 3.23836 3.24067 3.25315 3.25685 3.26186 3.26905 3.28042 3.29024 3.29829 3.30164 3.31062 3.31796 3.32428 3.33048 3.33718 3.34159 3.34993 3.35555 3.36091 3.36597 3.36917 3.37994 3.38647 3.39313 3.39766 3.40666 3.40958 3.41855 3.42309 3.42615 3.42856 3.43732 3.44396 3.44706 3.44923 3.45916 3.46439 3.47628 3.47765 3.49297 3.50184 3.51222 3.51896 3.52327 3.53315 3.53585 3.53977 3.55227 3.55881 3.56968 3.57875 3.58305 3.58761 3.59404 3.59799 3.61180 3.62199 3.63089 3.63190 3.63712 3.64711 3.65609 3.66723 3.67787 3.68068 3.68729 3.69508 3.70656 3.72517 3.73270 3.73416 3.74058 3.75000 3.75182 3.75886 3.76844 3.77530 3.78051 3.79237 3.79430 3.80287 3.80781 3.81863 3.83243 3.83449 3.84563 3.85520 3.85936 3.87090 3.87813 3.89144 3.89327 3.89687 3.89844 3.90543 3.91552 3.93133 3.94068 3.94908 3.96506 3.96935 3.97066 3.97870 3.98367 3.98800 3.98823 4.01263 4.01922 4.02541 4.02680 4.03316 4.03323 4.04313 4.04902 4.05511 4.06023 4.06573 4.07287 4.07906 4.08593 4.08867 4.10087 4.10424 4.11120 4.11417 4.12951 4.13301 4.13733 4.14297 4.14905 4.15483 4.16195 4.16259 4.17104 4.17920 4.18620 4.19690 4.19980 4.20323 4.21091 4.22280 4.22655 4.23977 4.24525 4.24933 4.26147 4.27615 4.28240 4.28729 4.30186 4.30534 4.31239 4.31978 4.32195 4.33021 4.33738 4.34747 4.35282 4.35541 4.36297 4.37554 4.38212 4.39009 4.39422 4.41177 4.41665 4.42030 4.43391 4.44135 4.45302 4.47319 4.47917 4.49935 4.50523 4.51438 4.52381 4.53529 4.54035 4.54057 4.56197 4.56990 4.57722 4.58293 4.58870 4.59423 4.60404 4.61171 4.62202 4.62725 4.62936 4.64330 4.65599 4.66075 4.67044 4.68172 4.69414 4.70354 4.71119 4.71786 4.73535 4.75162 4.75741 4.76119 4.76855 4.79079 4.80197 4.80699 4.81677 4.83650 4.84453 4.85238 4.86564 4.87299 4.88404 4.91524 4.92254 4.92572 4.92994 4.93506 4.95361 4.96433 4.97215 4.97845 4.98502 4.99665 5.01169 5.01790 5.02195 5.03394 5.04622 5.05002 5.06780 5.07171 5.08068 5.08443 5.08984 5.09623 5.10829 5.11333 5.15075 5.16536 5.16660 5.17808 5.18511 5.19808 5.20628 5.22556 5.22870 5.24738 5.26926 5.27318 5.27889 5.28298 5.28907 5.30604 5.31189 5.31795 5.33120 5.34219 5.35273 5.37400 5.37738 5.38241 5.38693 5.40870 5.41927 5.42462 5.42798 5.44188 5.44305 5.44630 5.45553 5.46484 5.48147 5.48895 5.49450 5.49593 5.49792 5.50284 5.51247 5.52763 5.54152 5.56632 5.57165 5.58027 5.58869 5.59780 5.60496 5.60615 5.61161 5.61297 5.62040 5.62612 5.64299 5.65284 5.66541 5.66975 5.67399 5.68742 5.69204 5.70912 5.72860 5.75935 5.76477 5.77441 5.78327 5.79080 5.79923 5.83018 5.84502 5.87272 5.88368 5.89040 5.90209 5.91063 5.91614 5.94538 5.95792 5.96412 6.04917 6.05211 6.07344 6.15462 6.16804 6.20743 6.24458 6.26814 6.28107 6.33772 6.37108 6.38573 6.39379 6.40443 6.47904 6.55082 6.56093 6.58442 6.64965 6.67278 6.78945 6.82365 6.83260 6.84832 6.90566 6.93924 7.02795 7.03751 7.05210 7.05837 7.16346 7.18711 7.27310 7.32356 7.45902 7.49489 7.53637 7.59997 15.67163 23.39223 23.48381 23.50362 23.54524 23.56877 23.67804 23.69049 23.71108 23.72909 23.73650 23.83162 33.09385 44.06696 44.12105 44.36111 44.38473 2-A. 1.7254 -2.1482 5.1862 5.8727 -94.9672 -105.5080 -114.6220 7.8756 -2.7117 9.6873 10.0652 -0.4756 -9.5896 7.8756 -2.7117 9.6873 0.0133 -24.6177 47.6418 -16.3290 -37.2079 30.1846 -31.9740 -10.6001 30.2394 -7.5963 -4192.9732 -1605.0090 -980.5622 151.9396 -89.0851 62.0856 62.2390 55.3543 39.8239 -960.6520 -903.7382 -440.9484 39.2023 -55.6690 -3.4433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-07-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-814.7476091 S2=0.753174 S2-1=0. 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