Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 5-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 63 64 323 (5D, 7F) def2SVP 96 96 C1[X(C11H17BNO4)] C1[X(C11H17BNO4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 220.933 0 2 AuxInfo=1/0/N:31,3,4,2,5,1,9,12;21,25,13,15,16,17,18,20,19/E:;(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.4;3.3,4.3,5.3,6.1,7.1/rA:34nC3C3C3C3C3HHHB4HHNC3HC3C3O1O1OOCHHHCHHHHHCHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s13;s13;s15;s16;s16;s15;s20;s21;s21;s21;s19;s25;s25;s25;s9;s2;s1;s31;s31;s31;/rC:-1.4343,.0004,-.8139;-2.6541,.451,-.2392;-3.5987,-.5104,.1972;-3.318,-1.8443,.0544;-2.1095,-2.2238,-.5485;-4.5349,-.1759,.6498;-4.0086,-2.618,.3889;-1.8551,-3.2731,-.6967;.1158,-1.8991,-1.617;.0607,-3.1101,-1.696;.4246,-1.2919,-2.6229;-1.2094,-1.3542,-.9845;1.8935,-1.2677,.5872;2.0786,-2.3073,.8614;.8748,-.6203,1.4224;3.066,-.6018,-.0032;-.0951,-1.2021,1.8617;4.1716,-1.0853,-.0455;2.7744,.5816,-.5763;1.0944,.6833,1.6505;.106,1.355,2.4039;.4303,2.3997,2.4746;-.8737,1.2998,1.9057;.0089,.9192,3.4093;3.86,1.2604,-1.1767;3.455,2.1987,-1.574;4.6483,1.4736,-.44;4.2989,.6641,-1.9901;1.0318,-1.6065,-.6875;-2.855,1.4971,-.138;-.3638,1.0195,-1.2465;.5694,.7745,-.784;-.2531,.9906,-2.3104;-.664,2.0015,-.9457; /usr/local/CompChem/Gaussian/g16/g16 Output=40_2COOMe_TS.log chk=40_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 12 12 12 12 1 1 1 11 1 1 14 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 9 9 9 9 13 13 13 13 15 15 16 16 19 20 21 21 21 25 25 25 31 31 31 2 12 31 3 30 4 6 5 7 8 12 10 11 12 29 14 15 16 29 17 20 18 19 25 21 22 23 24 26 27 28 32 33 34 1.4218 1.3837 1.54 1.4166 1.07 1.3706 1.0923 1.4028 1.0897 1.0897 1.3253 1.2148 1.2148 1.5663 1.3373 1.091 1.4678 1.472 1.5755 1.2133 1.3415 1.2074 1.3469 1.4141 1.4128 1.0961 1.1004 1.1001 1.0965 1.0999 1.1 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 3 2 2 4 3 3 5 4 4 8 10 10 10 11 11 12 1 1 5 14 14 14 15 15 16 13 13 17 13 13 18 16 15 20 20 20 22 22 23 19 19 19 26 26 27 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A57 A58 9 9 29 29 13 13 30 30 -1 -2 173.0258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.1769 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 12 12 31 31 2 2 31 31 2 2 2 12 12 12 1 1 30 30 2 2 6 6 3 3 7 7 4 4 8 8 10 10 11 11 29 29 10 10 10 11 11 11 12 12 12 14 14 16 16 29 29 14 14 15 15 29 29 13 17 13 18 16 16 16 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 19 19 19 20 20 20 2 2 2 2 12 12 12 12 31 31 31 31 31 31 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 19 19 25 25 25 21 21 21 3 30 3 30 5 9 5 9 32 33 34 32 33 34 4 6 4 6 5 7 5 7 8 12 8 12 1 9 1 9 1 5 1 5 1 5 14 15 16 14 15 16 14 15 16 17 20 17 20 17 20 18 19 18 19 18 19 21 21 25 25 26 27 28 22 23 24 2.4279 -177.5721 -177.5721 2.4279 -3.2946 179.7934 176.7054 -0.2066 125.9608 -114.0391 5.9609 -54.0392 65.9609 -174.0391 -0.0995 179.368 179.9005 -0.632 -1.3374 179.0986 179.2043 -0.3597 -178.9477 0.4895 0.629 -179.9337 1.8641 178.8759 -178.6679 -1.6561 -178.0207 5.0435 -46.2653 136.799 68.3054 -108.6304 -1.8086 -115.8735 114.3476 -131.0651 114.87 -14.909 111.4964 -2.5684 -132.3474 -34.944 145.8505 178.1091 -1.0964 65.2874 -113.918 -8.2696 167.8099 138.6485 -45.272 -109.4389 66.6406 177.4348 -1.7792 -179.1989 -3.0366 -179.0926 -59.4856 61.1402 -178.7871 -59.3378 61.3362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 340 A 323 A 544 340 1270.4376952518 34 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. saddle point Step number 49 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01977 0.00121 0.00195 0.00306 0.00362 0.00493 0.00744 0.01007 0.01647 0.01697 0.01749 0.01865 0.02114 0.02217 0.02341 0.02485 0.02496 0.02582 0.02792 0.03015 0.03018 0.03075 0.03649 0.04168 0.04545 0.04901 0.05310 0.05536 0.05875 0.06006 0.07491 0.08212 0.08224 0.08446 0.08475 0.10519 0.10798 0.11339 0.11914 0.12072 0.12344 0.12771 0.12975 0.13246 0.13354 0.14465 0.15615 0.17405 0.18420 0.18909 0.18941 0.19019 0.19076 0.19270 0.19415 0.19787 0.21940 0.22712 0.23074 0.23638 0.24318 0.25675 0.25774 0.25948 0.27194 0.28500 0.29925 0.34336 0.34477 0.34487 0.34518 0.35151 0.35391 0.35434 0.36571 0.36935 0.37174 0.37443 0.37864 0.40050 0.40318 0.40479 0.40911 0.41299 0.41519 0.41640 0.43990 0.45484 0.48556 0.49538 0.52723 0.56274 0.58980 0.83007 0.88208 0.91550 6.990779761e-10 -1.82361016e-08 Linear search 1 2 0.00033409 0.00000007 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.63880 2.56693 2.82133 2.62324 2.06074 2.63081 2.06291 2.60753 2.05898 2.05766 2.55045 2.29436 2.29146 2.95994 2.55097 2.06149 2.77150 2.78166 2.93831 2.29211 2.54148 2.28188 2.54449 2.67303 2.66936 2.07174 2.07923 2.07889 2.07179 2.07814 2.07853 2.08096 2.07756 2.07291 2.08416 2.11500 2.08393 2.10893 2.06725 2.10697 2.07135 2.10265 2.10916 2.06767 2.12869 2.08681 2.13274 2.14246 2.00796 2.05098 1.91842 1.85677 1.96977 1.86575 1.77658 2.09145 2.13322 2.05600 1.96194 1.96780 1.68046 2.20859 1.74855 1.77696 2.15012 2.00249 2.13011 2.16271 1.98443 2.13394 2.02430 2.02448 1.85467 1.93852 1.93955 1.92396 1.92015 1.88733 1.85456 1.93716 1.93832 1.92057 1.92267 1.89077 1.93108 1.93439 1.91927 1.87087 1.90051 1.90676 3.01150 2.95995 0.01899 -3.13200 -3.10760 0.02460 -0.02940 -3.09329 3.09746 0.03357 2.10962 -2.10062 0.00948 -1.01697 1.05598 -3.11711 0.00112 3.13561 -3.13086 0.00363 -0.01051 3.12495 3.13822 -0.00951 3.13401 0.00004 -0.00160 -3.13557 0.02038 3.08767 -3.11410 -0.04680 -3.00160 0.21618 -0.67487 2.54291 1.31868 -1.74672 0.07379 -1.90200 2.09949 -2.18647 2.12093 -0.16076 2.04009 0.06430 -2.21739 -0.45155 2.72243 -2.99471 0.17927 1.31486 -1.79434 -0.07255 3.00057 2.46895 -0.74112 -1.85382 1.21929 -3.12295 0.05063 -3.10857 -0.03418 -3.13031 -1.04257 1.06194 -3.13063 -1.03797 1.06392 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00027 0.00020 0.00025 0.00019 0.00025 0.00019 0.00017 0.00017 0.00020 0.00018 0.00018 0.00022 0.00020 0.00020 0.00006 0.00009 -0.00000 0.00002 0.00001 0.00004 0.00019 0.00020 0.00027 0.00028 0.00022 0.00023 0.00016 0.00018 0.00008 0.00009 -0.00035 -0.00036 -0.00037 -0.00055 -0.00057 -0.00058 2.63881 2.56693 2.82130 2.62324 2.06074 2.63081 2.06291 2.60753 2.05898 2.05766 2.55045 2.29436 2.29146 2.95996 2.55089 2.06149 2.77150 2.78166 2.93849 2.29211 2.54147 2.28188 2.54449 2.67303 2.66936 2.07174 2.07923 2.07888 2.07179 2.07814 2.07853 2.08097 2.07755 2.07291 2.08416 2.11499 2.08393 2.10893 2.06725 2.10697 2.07135 2.10265 2.10917 2.06767 2.12869 2.08681 2.13274 2.14247 2.00796 2.05096 1.91842 1.85679 1.96979 1.86574 1.77658 2.09145 2.13324 2.05598 1.96196 1.96777 1.68044 2.20865 1.74848 1.77697 2.15012 2.00249 2.13011 2.16268 1.98447 2.13393 2.02429 2.02449 1.85467 1.93851 1.93955 1.92395 1.92017 1.88733 1.85456 1.93716 1.93832 1.92056 1.92269 1.89076 1.93102 1.93442 1.91929 1.87085 1.90053 1.90677 3.01143 2.96015 0.01896 -3.13200 -3.10755 0.02467 -0.02938 -3.09321 3.09741 0.03358 2.10897 -2.10131 0.00883 -1.01755 1.05536 -3.11769 0.00113 3.13563 -3.13088 0.00362 -0.01050 3.12495 3.13822 -0.00952 3.13399 0.00003 -0.00162 -3.13558 0.02037 3.08761 -3.11409 -0.04685 -3.00139 0.21645 -0.67468 2.54317 1.31887 -1.74647 0.07398 -1.90183 2.09966 -2.18627 2.12111 -0.16058 2.04031 0.06450 -2.21719 -0.45149 2.72253 -2.99471 0.17930 1.31487 -1.79430 -0.07236 3.00077 2.46921 -0.74084 -1.85360 1.21953 -3.12279 0.05081 -3.10849 -0.03408 -3.13067 -1.04293 1.06158 -3.13118 -1.03855 1.06334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001747 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.768509e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 9 9 9 9 13 13 13 13 15 15 16 16 19 20 21 21 21 25 25 25 31 31 31 2 12 31 3 30 4 6 5 7 8 12 10 11 12 29 14 15 16 29 17 20 18 19 25 21 22 23 24 26 27 28 32 33 34 1.3964 1.3584 1.493 1.3882 1.0905 1.3922 1.0916 1.3798 1.0896 1.0889 1.3496 1.2141 1.2126 1.5663 1.3499 1.0909 1.4666 1.472 1.5549 1.2129 1.3449 1.2075 1.3465 1.4145 1.4126 1.0963 1.1003 1.1001 1.0963 1.0997 1.0999 1.1012 1.0994 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 3 2 2 4 3 3 5 4 4 8 10 10 10 11 11 12 1 1 5 14 14 14 15 15 16 13 13 17 13 13 18 16 15 20 20 20 22 22 23 19 19 19 26 26 27 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 19 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 12 31 31 3 30 30 4 6 6 5 7 7 8 12 12 11 12 29 12 29 29 5 9 9 15 16 29 16 29 29 17 20 20 18 19 19 25 21 22 23 24 23 24 24 26 27 28 27 28 28 32 33 34 33 34 34 119.4135 121.1806 119.4004 120.833 118.4445 120.7203 118.6795 120.473 120.8463 118.4689 121.9649 119.5653 122.197 122.7541 115.0476 117.5125 109.9173 106.3848 112.8596 106.8997 101.7907 119.8315 122.2247 117.8002 112.4109 112.7464 96.2834 126.5431 100.1844 101.812 123.1928 114.7342 122.0461 123.9142 113.6993 122.2658 115.9841 115.9943 106.2647 111.0689 111.1281 110.2347 110.0166 108.136 106.2587 110.9913 111.0575 110.0405 110.1611 108.3331 110.6425 110.8325 109.9661 107.1929 108.8909 109.2491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 9 29 13 30 -1 172.5462 -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 12 12 31 31 2 2 31 31 2 2 2 12 12 12 1 1 30 30 2 2 6 6 3 3 7 7 4 4 8 8 10 10 11 11 29 29 10 10 10 11 11 11 12 12 12 14 14 16 16 29 29 14 14 15 15 29 29 13 17 13 18 16 16 16 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 19 19 19 20 20 2 2 2 2 12 12 12 12 31 31 31 31 31 31 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 19 19 25 25 25 21 21 3 30 3 30 5 9 5 9 32 33 34 32 33 34 4 6 4 6 5 7 5 7 8 12 8 12 1 9 1 9 1 5 1 5 1 5 14 15 16 14 15 16 14 15 16 17 20 17 20 17 20 18 19 18 19 18 19 21 21 25 25 26 27 28 22 23 1.088 -179.4504 -178.0523 1.4092 -1.6844 -177.2326 177.4714 1.9232 120.8723 -120.3565 0.5431 -58.2682 60.503 -178.5974 0.0641 179.6571 -179.3852 0.2078 -0.602 179.0463 179.8066 -0.5451 179.5654 0.0021 -0.0916 -179.6549 1.1675 176.9105 -178.4245 -2.6816 -171.9792 12.3865 -38.6675 145.6982 75.5548 -100.0796 4.2279 -108.9766 120.2921 -125.2752 121.5204 -9.211 116.8887 3.6843 -127.0471 -25.872 155.984 -171.5844 10.2716 75.3359 -102.8081 -4.1569 171.9198 141.4601 -42.4631 -106.2163 69.8604 -178.9316 2.9008 -178.1079 -1.9581 -179.3538 -59.7347 60.8448 -179.3718 -59.4716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0275413218 0 0 0 0 0 0 0 0 0 0 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:31,3,4,2,5,1,9,12;21,25,13,15,16,17,18,20,19/E:;(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.4;3.3,4.3,5.3,6.1,7.1/rA:34nC3C3C3C3C3HHHB4HHNC3HC3C3O1O1OOCHHHCHHHHHCHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s13;s13;s15;s16;s16;s15;s20;s21;s21;s21;s19;s25;s25;s25;s9;s2;s1;s31;s31;s31;/rC:-1.4343,.0004,-.8139;-2.6541,.451,-.2392;-3.5987,-.5104,.1972;-3.318,-1.8443,.0544;-2.1095,-2.2238,-.5485;-4.5349,-.176,.6498;-4.0086,-2.618,.3889;-1.8551,-3.2731,-.6967;.1158,-1.8991,-1.617;.0607,-3.1101,-1.696;.4246,-1.2919,-2.6229;-1.2094,-1.3542,-.9845;1.8935,-1.2677,.5872;2.0786,-2.3073,.8614;.8748,-.6203,1.4224;3.066,-.6018,-.0032;-.0951,-1.2021,1.8617;4.1716,-1.0853,-.0455;2.7744,.5816,-.5763;1.0944,.6833,1.6505;.106,1.355,2.4039;.4303,2.3997,2.4746;-.8737,1.2998,1.9057;.0089,.9192,3.4093;3.86,1.2604,-1.1767;3.455,2.1987,-1.574;4.6483,1.4736,-.44;4.2989,.6641,-1.9901;1.0318,-1.6065,-.6875;-2.8551,1.4971,-.138;-.3638,1.0195,-1.2465;.5694,.7745,-.784;-.2531,.9906,-2.3104;-.664,2.0015,-.9457; 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AuxInfo=1/0/N:31,3,4,2,5,1,9,12;21,25,13,15,16,17,18,20,19/E:;(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.4;3.3,4.3,5.3,6.1,7.1/rA:34nC3C3C3C3C3HHHB4HHNC3HC3C3O1O1OOCHHHCHHHHHCHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s13;s13;s15;s16;s16;s15;s20;s21;s21;s21;s19;s25;s25;s25;s9;s2;s1;s31;s31;s31;/rC:1.5493,-.9242,.8914;2.6223,-.1858,1.3948;3.6474,.2388,.5607;3.5856,-.0848,-.7919;2.5122,-.8256,-1.2426;4.4807,.8205,.9595;4.3527,.2339,-1.497;2.3994,-1.1066,-2.2885;.3222,-2.0182,-1.0745;.5965,-2.3283,-2.2159;-.1274,-2.8821,-.352;1.5228,-1.2479,-.4276;-1.4262,.2701,-1.2878;-1.4883,.2652,-2.3769;-.4384,1.2325,-.7885;-2.6985,-.094,-.6435;.5192,1.598,-1.437;-3.7245,-.2993,-1.2463;-2.6017,-.2621,.689;-.652,1.6564,.4698;.2706,2.6021,.9695;-.0434,2.8246,1.996;1.2938,2.1977,.9636;.2623,3.5216,.3655;-3.7882,-.6539,1.352;-3.5341,-.7316,2.4157;-4.5842,.0912,1.2082;-4.1493,-1.6227,.9767;-.6143,-1.0496,-1.1577;2.6321,.0576,2.4578;.4214,-1.3479,1.7729;-.5337,-.9434,1.4028;.3266,-2.4431,1.7874;.5882,-.9858,2.7948; 0.7691158 0.3205217 0.3102616 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= 339 339 339 339 339 MxSgAt= 34 MxSgA2= 34. 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= 340 339 340 340 340 MxSgAt= 34 MxSgA2= 34. 1 0.7597 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 2.52D-01 1.33D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 5.29D-02 3.79D-02. 99 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 1.49D-03 5.41D-03. 99 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 2.36D-05 8.60D-04. 99 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 2.51D-07 5.53D-05. 99 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 2.29D-09 4.16D-06. 99 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 2.13D-11 3.74D-07. 63 vectors produced by pass 7 Test12= 3.30D-14 1.00D-09 XBig12= 1.61D-13 2.90D-08. 12 vectors produced by pass 8 Test12= 3.30D-14 1.00D-09 XBig12= 1.43D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 768 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 200.957 14.336 159.373 -10.586 20.322 157.209 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 C C C C C H H H B H H N C H C C O O O O C H H H C H H H H H C H H H 13 13 13 13 13 1 1 1 11 1 1 14 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 13 1 1 1 0.01168 -0.00794 0.00939 -0.00658 0.01366 -0.00074 0.00038 -0.00081 0.09599 -0.00124 -0.00166 -0.02143 0.20707 -0.00820 -0.03216 -0.03170 0.02752 0.03137 -0.00410 0.00905 -0.00034 0.00002 0.00056 0.00054 -0.00013 0.00003 0.00026 0.00040 0.01444 0.00037 -0.00229 0.00042 0.00089 0.00005 13.12495 -8.92780 10.55054 -7.39397 15.35666 -3.30869 1.70684 -3.63962 137.68983 -5.52149 -7.44100 -6.92373 232.79057 -36.64780 -36.14971 -35.63368 -16.68173 -19.01440 2.48369 -5.48796 -0.37980 0.09843 2.50419 2.41099 -0.14382 0.11623 1.15527 1.77540 64.52752 1.65529 -2.57810 1.88703 3.98559 0.21514 4.68331 -3.18566 3.76470 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6 6 6 1 1 1 5 1 1 7 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 1 1 6 1 1 1 -0.007474060 0.013833243 0.001163646 0.014352178 -0.045295075 -0.007183696 0.007925653 0.028259061 -0.002803887 0.014005346 -0.016092156 -0.007129465 -0.021344553 -0.007206392 0.010290959 -0.000107010 -0.000586033 -0.000105518 0.000122832 -0.000275792 -0.000040171 -0.000023236 0.000017637 0.000275663 0.002090037 0.000982990 -0.000092914 -0.000071361 0.000024233 -0.000115516 -0.000077090 0.001063553 0.000180975 0.004124338 0.031353198 -0.000553049 0.000416233 0.000396604 0.001088546 -0.000122991 0.000027430 -0.000002013 0.000482890 -0.004791010 0.000688070 0.000788879 -0.000637439 0.000446856 0.000576099 0.000854631 0.000254375 -0.000279335 0.000044805 -0.000129249 0.001647945 -0.000752899 0.001489180 -0.000542872 0.002166859 0.000410846 0.000644457 0.000672120 0.000297529 0.000253733 -0.000040819 0.000239972 -0.000432159 -0.000519037 0.000124158 -0.000312554 0.000055562 -0.000257856 0.000043860 0.000654991 -0.000548211 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-0.000000000030 -809.023355079770 0.000000000007 -809.023355080 9 0.7601 8.011562985324e+02 -4.439344185563e+03 1.551750598723e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624202 LenY= 1572508161 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. 0.7601 (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 C C C C C H H H B H H N C H C C O O O O C H H H C H H H H H C H H H 13 13 13 13 13 1 1 1 11 1 1 14 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 13 1 1 1 0.01181 -0.00861 0.01078 -0.00727 0.01267 -0.00087 0.00039 -0.00089 0.09764 -0.00163 -0.00173 -0.02439 0.20440 -0.00783 -0.03113 -0.03095 0.02776 0.03033 -0.00438 0.00358 -0.00146 0.00001 0.00052 0.00063 -0.00033 0.00002 0.00027 0.00040 0.01329 0.00040 -0.00263 0.00056 0.00086 0.00002 13.28172 -9.68309 12.12056 -8.16807 14.24250 -3.89410 1.72746 -3.98820 140.04450 -7.29358 -7.73665 -7.88052 229.79020 -35.00333 -35.00133 -34.79242 -16.83081 -18.38639 2.65704 -2.17077 -1.64389 0.04950 2.34380 2.80641 -0.37174 0.09530 1.20206 1.79744 59.39149 1.79760 -2.95975 2.51181 3.85314 0.10987 4.73925 -3.45517 4.32492 -2.91457 5.08208 -1.38951 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2.37912 2.40355 2.40920 2.41866 2.44817 2.45915 2.46047 2.48402 2.50001 2.51393 2.52132 2.54843 2.58522 2.59223 2.63465 2.64369 2.65966 2.69326 2.71459 2.73419 2.73735 2.74650 2.75543 2.75947 2.77286 2.77366 2.79386 2.81189 2.82118 2.83175 2.86307 2.90124 2.90593 2.93760 2.94895 2.97150 2.98731 2.99918 3.01793 3.03726 3.04580 3.06020 3.08695 3.09033 3.12206 3.13284 3.16419 3.19052 3.20604 3.27858 3.30306 3.32254 3.32844 3.39897 3.54259 3.56886 3.68625 3.70508 3.75225 3.77755 3.78808 -19.29432 -19.28920 -19.22843 -19.22260 -14.53043 -10.41761 -10.41151 -10.38805 -10.37630 -10.35556 -10.35226 -10.34489 -10.34375 -10.34155 -10.31215 -10.30569 -6.81803 -1.19558 -1.18635 -1.10359 -1.09356 -1.08862 -0.94275 -0.91769 -0.86705 -0.82178 -0.81523 -0.77686 -0.76832 -0.74535 -0.66552 -0.66455 -0.64754 -0.62296 -0.61594 -0.60133 -0.58541 -0.57847 -0.57338 -0.56060 -0.55239 -0.54251 -0.53793 -0.52554 -0.50788 -0.49952 -0.49715 -0.49428 -0.48309 -0.48181 -0.47831 -0.45941 -0.44499 -0.43990 -0.42443 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1.29625 1.30952 1.31156 1.33201 1.34125 1.35491 1.36913 1.38792 1.39391 1.41454 1.42885 1.45303 1.47689 1.49662 1.50263 1.52663 1.53594 1.55505 1.56750 1.59105 1.59534 1.60452 1.61263 1.61975 1.62505 1.66151 1.66384 1.68835 1.69898 1.72259 1.73647 1.75224 1.75935 1.76985 1.77838 1.79674 1.79861 1.81465 1.82325 1.83590 1.83702 1.84959 1.86301 1.86611 1.87063 1.87796 1.89946 1.90791 1.90881 1.91957 1.92936 1.93794 1.94036 1.95835 1.97805 1.99325 1.99864 2.00419 2.00936 2.02536 2.02719 2.03974 2.04708 2.05984 2.06347 2.09348 2.09556 2.11387 2.12982 2.15139 2.15380 2.18320 2.19966 2.22877 2.23601 2.24813 2.26663 2.27326 2.29610 2.31649 2.32539 2.36719 2.37179 2.38026 2.40393 2.40948 2.41903 2.45309 2.46186 2.46501 2.48912 2.50194 2.51879 2.52242 2.55152 2.58558 2.59306 2.63748 2.64789 2.66377 2.69563 2.71562 2.73592 2.74308 2.75031 2.75618 2.76013 2.77376 2.77919 2.79597 2.81525 2.82225 2.83799 2.86504 2.90189 2.90669 2.93970 2.95480 2.97463 2.98787 3.00404 3.02064 3.03768 3.04889 3.06085 3.08870 3.09228 3.12237 3.13372 3.16451 3.19076 3.20926 3.28052 3.30497 3.32715 3.33213 3.39931 3.54331 3.57072 3.68689 3.70536 3.75454 3.77880 3.79016 2-A. 2.20625817e+00 5.25646019e-01 2.01669277e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6077 1.3361 5.1259 7.7141 -92.8233 -105.3056 -98.1059 1.1086 -7.7509 -0.0035 5.9216 -6.5607 0.6390 1.1086 -7.7509 -0.0035 64.6090 51.8152 20.9228 -15.2820 16.6192 37.4692 7.3143 6.4484 23.4684 14.2815 -3178.6980 -1094.7654 -892.4160 79.3500 -212.3460 22.2574 -25.1753 -22.5087 -11.4878 -732.4479 -675.9698 -351.1943 -9.9805 6.5084 -0.2200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -809.0233551 0.76007 0. 0.750088 7.088E-9 1.675E-6 2.5845245,1.8550184,-4.4395429,5.7421892,-2.1978591,-1.6936572 C01 [X(C11H17B1N1O4)] -2.4792859 1.7420308 0.1714609 0.000000711 -0.000000033 -0.000002026 -0.000000108 -0.000000837 0.000003538 0.000000832 0.000000692 0.000000754 0.000001058 -0.000000831 0.000000573 0.000000925 0.000000791 0.000001300 0.000000112 -0.000000478 0.000000738 0.000000332 -0.000000630 0.000000717 0.000000420 -0.000000473 0.000000057 -0.000002804 0.000001516 -0.000001481 0.000000485 -0.000000044 -0.000000520 -0.000001159 0.000005066 0.000001540 0.000000355 -0.000000185 -0.000002374 -0.000000848 -0.000000465 -0.000002680 0.000002484 0.000000753 0.000000424 -0.000000153 -0.000001167 0.000002849 -0.000000024 0.000001131 -0.000003063 -0.000000245 -0.000000246 -0.000002165 -0.000000348 0.000000749 -0.000001092 0.000001804 0.000001878 0.000002126 -0.000000875 -0.000001891 -0.000001086 0.000001026 0.000002207 0.000001509 -0.000000179 0.000000565 0.000000386 0.000000164 -0.000000618 -0.000001117 0.000000827 -0.000000198 -0.000000580 -0.000000650 -0.000000137 -0.000001691 -0.000000710 0.000000182 -0.000000881 -0.000000297 0.000000856 -0.000000517 -0.000000078 0.000000438 -0.000000404 0.000000412 -0.000001936 0.000004145 -0.000000441 -0.000000248 0.000000341 -0.000003572 0.000001411 0.000002516 -0.000000875 0.000000940 0.000000011 0.000002724 -0.000008928 -0.000001064 -0.000001306 0.000000168 -0.000000783 220.933 AuxInfo=1/0/N:31,3,4,2,5,1,9,12;21,25,13,15,16,17,18,20,19/E:;(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.4;3.3,4.3,5.3,6.1,7.1/rA:34nC3C3C3C3C3HHHB4HHNC3HC3C3O1O1OOCHHHCHHHHHCHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s13;s13;s15;s16;s16;s15;s20;s21;s21;s21;s19;s25;s25;s25;s9;s2;s1;s31;s31;s31;/rC:-1.3912,.0712,-.96;-2.5206,.5637,-.3028;-3.4046,-.2964,.3342;-3.1431,-1.6635,.3072;-2.0213,-2.1055,-.3637;-4.2827,.0955,.851;-3.7925,-2.3848,.8023;-1.7552,-3.16,-.4173;.1071,-1.888,-1.6557;.0045,-3.097,-1.7009;.4348,-1.3153,-2.6731;-1.1697,-1.2686,-.9929;1.8893,-1.3393,.5491;2.1145,-2.3823,.7762;.847,-.7894,1.4221;3.0469,-.6133,.0015;.0012,-1.4734,1.9587;4.1498,-1.0916,-.1122;2.7492,.6215,-.4454;.873,.5486,1.5557;-.1053,1.1046,2.4097;.0529,2.1893,2.3924;-1.1198,.8623,2.0595;.0025,.7246,3.4364;3.8188,1.3469,-1.0204;3.4069,2.3195,-1.3146;4.6344,1.4866,-.296;4.2229,.8246,-1.9;1.0547,-1.6205,-.7322;-2.6878,1.6413,-.2939;-.4126,.9921,-1.6108;.591,.8618,-1.1767;-.3316,.7796,-2.6864;-.7278,2.0334,-1.4706; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 96 C1[X(C11H17BNO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.933 AuxInfo=1/0/N:31,3,4,2,5,1,9,12;21,25,13,15,16,17,18,20,19/E:;(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.4;3.3,4.3,5.3,6.1,7.1/rA:34nC3C3C3C3C3HHHB4HHNC3HC3C3O1O1OOCHHHCHHHHHCHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s13;s13;s15;s16;s16;s15;s20;s21;s21;s21;s19;s25;s25;s25;s9;s2;s1;s31;s31;s31;/rC:-1.3912,.0712,-.96;-2.5206,.5637,-.3028;-3.4046,-.2964,.3342;-3.1431,-1.6635,.3072;-2.0213,-2.1055,-.3637;-4.2827,.0955,.851;-3.7925,-2.3848,.8023;-1.7552,-3.16,-.4173;.1071,-1.888,-1.6557;.0045,-3.097,-1.7009;.4348,-1.3153,-2.6731;-1.1697,-1.2686,-.9929;1.8893,-1.3393,.5491;2.1145,-2.3823,.7762;.847,-.7894,1.4221;3.0469,-.6133,.0015;.0012,-1.4734,1.9587;4.1498,-1.0916,-.1122;2.7492,.6215,-.4454;.873,.5486,1.5557;-.1053,1.1046,2.4097;.0529,2.1893,2.3924;-1.1198,.8623,2.0595;.0025,.7246,3.4364;3.8188,1.3469,-1.0204;3.4069,2.3195,-1.3146;4.6344,1.4866,-.296;4.2229,.8246,-1.9;1.0547,-1.6205,-.7322;-2.6878,1.6413,-.2939;-.4126,.9921,-1.6108;.591,.8618,-1.1767;-.3316,.7796,-2.6864;-.7278,2.0334,-1.4706; 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 12 12 12 12 12 1 1 1 11 1 1 14 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 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 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: "40_2COOMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 9 9 9 9 13 13 13 13 15 15 16 16 19 20 21 21 21 25 25 25 31 31 31 2 12 31 3 30 4 6 5 7 8 12 10 11 12 29 14 15 16 29 17 20 18 19 25 21 22 23 24 26 27 28 32 33 34 1.3964 1.3584 1.493 1.3882 1.0905 1.3922 1.0916 1.3798 1.0896 1.0889 1.3496 1.2141 1.2126 1.5663 1.3499 1.0909 1.4666 1.472 1.5549 1.2129 1.3449 1.2075 1.3465 1.4145 1.4126 1.0963 1.1003 1.1001 1.0963 1.0997 1.0999 1.1012 1.0994 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 3 2 2 4 3 3 5 4 4 8 10 10 10 11 11 12 1 1 5 14 14 14 15 15 16 13 13 17 13 13 18 16 15 20 20 20 22 22 23 19 19 19 26 26 27 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A57 A58 9 9 29 29 13 13 30 30 -1 -2 172.5462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5926 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 12 12 31 31 2 2 31 31 2 2 2 12 12 12 1 1 30 30 2 2 6 6 3 3 7 7 4 4 8 8 10 10 11 11 29 29 10 10 10 11 11 11 12 12 12 14 14 16 16 29 29 14 14 15 15 29 29 13 17 13 18 16 16 16 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 19 19 19 20 20 20 2 2 2 2 12 12 12 12 31 31 31 31 31 31 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 19 19 25 25 25 21 21 21 3 30 3 30 5 9 5 9 32 33 34 32 33 34 4 6 4 6 5 7 5 7 8 12 8 12 1 9 1 9 1 5 1 5 1 5 14 15 16 14 15 16 14 15 16 17 20 17 20 17 20 18 19 18 19 18 19 21 21 25 25 26 27 28 22 23 24 1.088 -179.4504 -178.0523 1.4092 -1.6844 -177.2326 177.4714 1.9232 120.8723 -120.3565 0.5431 -58.2682 60.503 -178.5974 0.0641 179.6571 -179.3852 0.2078 -0.602 179.0463 179.8066 -0.5451 179.5654 0.0021 -0.0916 -179.6549 1.1675 176.9105 -178.4245 -2.6816 -171.9792 12.3865 -38.6675 145.6982 75.5548 -100.0796 4.2279 -108.9766 120.2921 -125.2752 121.5204 -9.211 116.8887 3.6843 -127.0471 -25.872 155.984 -171.5844 10.2716 75.3359 -102.8081 -4.1569 171.9198 141.4601 -42.4631 -106.2163 69.8604 -178.9316 2.9008 -178.1079 -1.9581 -179.3538 -59.7347 60.8448 -179.3718 -59.4716 60.9583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01561 0.00180 0.00266 0.00276 0.00298 0.00377 0.00490 0.00604 0.01544 0.01657 0.01735 0.01859 0.01976 0.02166 0.02366 0.02428 0.02471 0.02547 0.02786 0.03033 0.03058 0.03105 0.03706 0.04000 0.04440 0.04925 0.05258 0.05430 0.05806 0.05993 0.07215 0.08219 0.08229 0.08440 0.08465 0.09827 0.10899 0.11336 0.11768 0.11902 0.12080 0.12656 0.12788 0.13258 0.13364 0.14386 0.15858 0.16395 0.18133 0.18954 0.19000 0.19004 0.19085 0.19251 0.19778 0.20435 0.21131 0.22973 0.23194 0.23843 0.25180 0.25558 0.25840 0.25952 0.27728 0.28793 0.33534 0.34322 0.34421 0.34430 0.34457 0.34557 0.34840 0.35194 0.35375 0.35404 0.36636 0.36860 0.36984 0.37023 0.37189 0.37649 0.39252 0.40064 0.40559 0.45327 0.45402 0.48244 0.48485 0.49180 0.51025 0.54795 0.59602 0.82100 0.88212 0.91416 R19 R15 D34 D46 D55 1 -0.78782 0.36996 0.13611 -0.13396 -0.12561 D33 D52 D49 A57 D47 Angle between quadratic step and forces= 71.23 degrees. 1 2 0.00021167 0.00000004 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.63880 2.56693 2.82133 2.62324 2.06074 2.63081 2.06291 2.60753 2.05898 2.05766 2.55045 2.29436 2.29146 2.95994 2.55097 2.06149 2.77150 2.78166 2.93831 2.29211 2.54148 2.28188 2.54449 2.67303 2.66936 2.07174 2.07923 2.07889 2.07179 2.07814 2.07853 2.08096 2.07756 2.07291 2.08416 2.11500 2.08393 2.10893 2.06725 2.10697 2.07135 2.10265 2.10916 2.06767 2.12869 2.08681 2.13274 2.14246 2.00796 2.05098 1.91842 1.85677 1.96977 1.86575 1.77658 2.09145 2.13322 2.05600 1.96194 1.96780 1.68046 2.20859 1.74855 1.77696 2.15012 2.00249 2.13011 2.16271 1.98443 2.13394 2.02430 2.02448 1.85467 1.93852 1.93955 1.92396 1.92015 1.88733 1.85456 1.93716 1.93832 1.92057 1.92267 1.89077 1.93108 1.93439 1.91927 1.87087 1.90051 1.90676 3.01150 2.95995 0.01899 -3.13200 -3.10760 0.02460 -0.02940 -3.09329 3.09746 0.03357 2.10962 -2.10062 0.00948 -1.01697 1.05598 -3.11711 0.00112 3.13561 -3.13086 0.00363 -0.01051 3.12495 3.13822 -0.00951 3.13401 0.00004 -0.00160 -3.13557 0.02038 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2.10697 2.07135 2.10265 2.10917 2.06767 2.12869 2.08681 2.13274 2.14246 2.00796 2.05098 1.91842 1.85679 1.96976 1.86574 1.77659 2.09145 2.13323 2.05599 1.96197 1.96778 1.68042 2.20865 1.74849 1.77694 2.15012 2.00248 2.13011 2.16268 1.98446 2.13393 2.02429 2.02450 1.85467 1.93851 1.93955 1.92396 1.92016 1.88734 1.85456 1.93716 1.93832 1.92056 1.92268 1.89077 1.93103 1.93439 1.91929 1.87084 1.90052 1.90679 3.01139 2.96021 0.01898 -3.13200 -3.10757 0.02464 -0.02938 -3.09323 3.09744 0.03360 2.10912 -2.10118 0.00897 -1.01743 1.05545 -3.11758 0.00112 3.13561 -3.13088 0.00362 -0.01050 3.12495 3.13822 -0.00951 3.13400 0.00004 -0.00160 -3.13557 0.02036 3.08761 -3.11411 -0.04686 -3.00135 0.21648 -0.67463 2.54320 1.31890 -1.74645 0.07384 -1.90198 2.09952 -2.18644 2.12093 -0.16076 2.04019 0.06437 -2.21732 -0.45159 2.72241 -2.99487 0.17913 1.31475 -1.79444 -0.07235 3.00077 2.46928 -0.74079 -1.85355 1.21957 -3.12292 0.05067 -3.10850 -0.03411 -3.13063 -1.04289 1.06162 -3.13070 -1.03805 1.06384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001215 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.275149e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 9 9 9 9 13 13 13 13 15 15 16 16 19 20 21 21 21 25 25 25 31 31 31 2 12 31 3 30 4 6 5 7 8 12 10 11 12 29 14 15 16 29 17 20 18 19 25 21 22 23 24 26 27 28 32 33 34 1.3964 1.3584 1.493 1.3882 1.0905 1.3922 1.0916 1.3798 1.0896 1.0889 1.3496 1.2141 1.2126 1.5663 1.3499 1.0909 1.4666 1.472 1.5549 1.2129 1.3449 1.2075 1.3465 1.4145 1.4126 1.0963 1.1003 1.1001 1.0963 1.0997 1.0999 1.1012 1.0994 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 3 2 2 4 3 3 5 4 4 8 10 10 10 11 11 12 1 1 5 14 14 14 15 15 16 13 13 17 13 13 18 16 15 20 20 20 22 22 23 19 19 19 26 26 27 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 19 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 12 31 31 3 30 30 4 6 6 5 7 7 8 12 12 11 12 29 12 29 29 5 9 9 15 16 29 16 29 29 17 20 20 18 19 19 25 21 22 23 24 23 24 24 26 27 28 27 28 28 32 33 34 33 34 34 119.4135 121.1806 119.4004 120.833 118.4445 120.7203 118.6795 120.473 120.8463 118.4689 121.9649 119.5653 122.197 122.7541 115.0476 117.5125 109.9173 106.3848 112.8596 106.8997 101.7907 119.8315 122.2247 117.8002 112.4109 112.7464 96.2834 126.5431 100.1844 101.812 123.1928 114.7342 122.0461 123.9142 113.6993 122.2658 115.9841 115.9943 106.2647 111.0689 111.1281 110.2347 110.0166 108.136 106.2587 110.9913 111.0575 110.0405 110.1611 108.3331 110.6425 110.8325 109.9661 107.1929 108.8909 109.2491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 9 29 13 30 -1 172.5462 -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 12 12 31 31 2 2 31 31 2 2 2 12 12 12 1 1 30 30 2 2 6 6 3 3 7 7 4 4 8 8 10 10 11 11 29 29 10 10 10 11 11 11 12 12 12 14 14 16 16 29 29 14 14 15 15 29 29 13 17 13 18 16 16 16 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 19 19 19 20 20 2 2 2 2 12 12 12 12 31 31 31 31 31 31 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 19 19 25 25 25 21 21 3 30 3 30 5 9 5 9 32 33 34 32 33 34 4 6 4 6 5 7 5 7 8 12 8 12 1 9 1 9 1 5 1 5 1 5 14 15 16 14 15 16 14 15 16 17 20 17 20 17 20 18 19 18 19 18 19 21 21 25 25 26 27 28 22 23 1.088 -179.4504 -178.0523 1.4092 -1.6844 -177.2326 177.4714 1.9232 120.8723 -120.3565 0.5431 -58.2682 60.503 -178.5974 0.0641 179.6571 -179.3852 0.2078 -0.602 179.0463 179.8066 -0.5451 179.5654 0.0021 -0.0916 -179.6549 1.1675 176.9105 -178.4245 -2.6816 -171.9792 12.3865 -38.6675 145.6982 75.5548 -100.0796 4.2279 -108.9766 120.2921 -125.2752 121.5204 -9.211 116.8887 3.6843 -127.0471 -25.872 155.984 -171.5844 10.2716 75.3359 -102.8081 -4.1569 171.9198 141.4601 -42.4631 -106.2163 69.8604 -178.9316 2.9008 -178.1079 -1.9581 -179.3538 -59.7347 60.8448 -179.3718 -59.4716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 340 A 323 A 323 544 340 64 63 1277.4416215353 34 34 34 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 -0.0276883072 0.000000 1.396395 0.000000 2.421555 1.388159 0.000000 2.772066 2.391651 1.392164 0.000000 2.343211 2.716136 2.381908 1.379848 0.000000 3.411926 2.157699 1.091644 2.165240 3.381365 0.000000 3.860606 3.396010 2.175159 1.089565 2.138871 2.528753 0.000000 3.296603 3.803217 3.389030 2.165811 1.088866 4.312166 2.497778 0.000000 2.562743 3.840061 4.338832 3.803645 2.499363 5.430344 4.636361 2.572887 0.000000 3.540396 4.661669 4.858729 3.999396 2.622052 5.923200 4.603329 2.179037 1.214122 0.000000 2.862007 4.228775 4.982231 4.669541 3.462631 6.055062 5.576014 3.645156 1.212588 2.074761 0.000000 1.358363 2.378687 2.775088 2.395965 1.349641 3.866694 3.368662 2.061920 1.566333 2.285429 2.323670 0.000000 3.876709 4.877977 5.399943 5.048682 4.088195 6.343813 5.782753 4.187077 2.887708 3.421178 3.535410 3.426483 0.000000 4.617775 5.597050 5.916621 5.327196 4.298926 6.860687 5.907021 4.123590 3.191907 3.331488 3.982184 3.893109 1.090892 0.000000 3.380004 4.018306 4.416129 4.234122 3.626031 5.236695 4.945100 3.971708 3.350736 3.973361 4.149338 3.182607 1.466615 2.135634 0.000000 4.592310 5.698641 6.467780 6.285857 5.295842 7.412611 7.110271 5.451648 3.607383 4.280430 3.803836 4.381516 1.471992 2.144428 2.624612 0.000000 3.583801 3.952724 3.952693 3.556720 3.143808 4.694744 4.069376 3.402190 3.639683 4.003553 4.654725 3.182008 2.360066 2.586527 1.212931 3.721080 0.000000 5.724785 6.875329 7.609203 7.327293 6.258853 8.569945 8.098651 6.264181 4.399968 4.871160 4.517684 5.394811 2.368190 2.568560 3.654307 1.207518 4.652435 0.000000 4.208408 5.272080 6.270544 6.364534 5.495529 7.169788 7.306758 5.881324 3.839682 4.789176 3.751048 4.385224 2.360737 3.304179 3.016074 1.346488 4.209524 2.237656 0.000000 3.418037 3.869194 4.528051 4.751932 4.370912 5.223322 5.562271 4.955151 4.103280 4.964831 4.642050 3.737654 2.368599 3.277011 1.344891 2.914010 2.238533 4.026127 2.744110 0.000000 3.751800 3.672063 4.141918 4.616394 4.654816 4.571542 5.324964 5.375949 5.052562 5.878934 5.655235 4.282817 3.662327 4.444510 2.338658 4.322790 2.619378 5.411899 4.066081 1.412566 0.000000 4.220234 4.065700 4.729554 5.422781 5.508513 5.055463 6.183693 6.307049 5.745900 6.685989 6.171504 4.991220 4.384233 5.268945 3.231869 4.747160 3.688738 5.815711 4.216864 2.016113 1.096317 0.000000 3.133175 2.762607 3.088557 3.680213 3.936042 3.471685 4.389500 4.766270 4.782548 5.575006 5.436533 3.722958 4.022850 4.757612 2.646274 4.875872 2.592834 6.025182 4.615420 2.079281 1.100280 1.801925 0.000000 4.658064 4.513727 4.719507 5.038804 5.152273 5.044116 5.568544 5.747249 5.724235 6.402845 6.455539 4.996577 4.019503 4.603255 2.657618 4.780917 2.648623 5.752540 4.756459 2.079862 1.100099 1.799383 1.781677 0.000000 5.364228 6.427762 7.530765 7.700212 6.815932 8.408490 8.670624 7.193414 4.964384 5.895742 4.612008 5.632655 3.660863 4.476521 4.400137 2.341530 5.603870 2.623121 1.414506 3.993910 5.217463 5.151592 5.840385 5.900370 0.000000 5.310569 6.264330 7.480484 7.835628 7.067511 8.292557 8.856806 7.581335 5.357980 6.408041 4.887813 5.824344 4.377538 5.305456 4.869044 3.234648 6.057996 3.692259 2.017713 4.218446 5.261279 5.000834 5.830843 6.058503 1.096346 0.000000 6.225100 7.214280 8.258419 8.412901 7.563465 9.097593 9.338463 7.901427 5.808028 6.664708 5.580143 6.462544 4.029330 4.740038 4.740981 2.649283 5.942429 2.629817 2.079578 4.296195 5.470944 5.358374 6.248943 5.997227 1.099705 1.799346 0.000000 5.741873 6.934954 8.026623 8.082113 7.066508 8.969116 9.047059 7.335724 4.935352 5.763068 4.418937 5.855296 4.015732 4.678831 5.003797 2.658259 6.163856 2.621696 2.080544 4.820769 6.114258 6.138088 6.650053 6.804326 1.099911 1.800839 1.783277 0.000000 2.982622 4.211599 4.772388 4.324795 3.135707 5.825719 5.141409 3.219412 1.349913 2.054511 2.060173 2.267106 1.554888 1.994746 2.318420 2.349781 2.893556 3.200586 2.824913 3.157946 4.317779 5.028115 4.322807 4.897393 4.065576 4.625504 4.760126 4.168900 0.000000 2.142363 1.090499 2.159352 3.389699 3.806181 2.498850 4.316440 4.892503 4.703367 5.628383 4.914412 3.355594 5.526680 6.355743 4.620299 6.168977 4.691090 7.365691 5.533885 4.158581 3.777114 3.876585 2.933212 4.689659 6.553586 6.216656 7.323792 7.141665 4.983665 0.000000 1.492984 2.517474 3.794054 4.264525 3.706439 4.673515 5.352558 4.523945 2.926950 4.111232 2.677745 2.462782 3.924235 4.844618 3.736131 4.140646 4.357908 5.234796 3.390136 3.446178 4.033749 4.204274 3.740036 5.071298 4.287148 4.054492 5.238879 4.647577 3.122545 2.707711 0.000000 2.144951 3.245649 4.425894 4.745766 4.036012 5.333999 5.802722 4.717573 2.832832 4.036114 2.646335 2.769850 3.083668 4.081527 3.089612 3.097672 3.953720 4.196907 2.291451 2.764715 3.661373 3.845859 3.660557 4.652519 3.267835 3.173883 4.185145 3.703444 2.564022 3.483796 1.101194 0.000000 2.145962 3.243443 4.441349 4.778651 4.071113 5.347243 5.844923 4.764006 2.893271 4.013980 2.230684 2.786653 4.459926 5.288717 4.553092 4.536394 5.173415 5.496390 3.812936 4.415859 5.111434 5.284857 4.811632 6.132175 4.508106 4.269591 5.556480 4.622083 3.391300 3.466711 1.099398 1.771162 0.000000 2.133240 2.595701 3.981222 4.760356 4.475289 4.667186 5.837708 5.397724 4.013545 5.187433 3.743100 3.365419 4.722650 5.711780 4.337682 4.839429 4.958751 5.949900 3.890281 3.731676 4.038114 3.944191 3.739837 5.130754 4.620107 4.147554 5.516492 5.114180 4.131940 2.319415 1.096937 1.788319 1.790840 0.000000 C11H17BNO4(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 0 220.933 AuxInfo=1/0/N:31,3,4,2,5,1,9,12;21,25,13,15,16,17,18,20,19/E:;(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.4;3.3,4.3,5.3,6.1,7.1/rA:34nC3C3C3C3C3HHHB4HHNC3HC3C3O1O1OOCHHHCHHHHHCHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s13;s13;s15;s16;s16;s15;s20;s21;s21;s21;s19;s25;s25;s25;s9;s2;s1;s31;s31;s31;/rC:1.5493,-.9242,.8914;2.6223,-.1858,1.3948;3.6474,.2388,.5607;3.5856,-.0848,-.7919;2.5122,-.8256,-1.2426;4.4807,.8205,.9595;4.3527,.2339,-1.497;2.3994,-1.1066,-2.2885;.3222,-2.0182,-1.0745;.5965,-2.3283,-2.2159;-.1274,-2.8821,-.352;1.5228,-1.2479,-.4276;-1.4262,.2701,-1.2878;-1.4883,.2652,-2.3769;-.4384,1.2325,-.7885;-2.6985,-.094,-.6435;.5192,1.598,-1.437;-3.7245,-.2993,-1.2463;-2.6017,-.2621,.689;-.652,1.6564,.4698;.2706,2.6021,.9695;-.0434,2.8246,1.996;1.2938,2.1977,.9636;.2623,3.5216,.3655;-3.7882,-.6539,1.352;-3.5341,-.7316,2.4157;-4.5842,.0912,1.2082;-4.1493,-1.6227,.9767;-.6143,-1.0496,-1.1577;2.6321,.0576,2.4578;.4214,-1.3479,1.7729;-.5337,-.9434,1.4028;.3266,-2.4431,1.7874;.5882,-.9858,2.7948; 0.7691158 0.3205217 0.3102616 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= 340 340 340 340 340 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -809.023355079785 -809.023355080 1 0.7601 8.011562976573e+02 -4.439344184636e+03 1.551750598671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624202 LenY= 1572508161 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. 0.7601 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 1.92D+02 5.93D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 2.60D+01 1.13D+00. 102 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 8.54D-01 1.43D-01. 102 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 1.79D-02 1.89D-02. 102 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 2.48D-04 1.78D-03. 102 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 2.55D-06 1.64D-04. 102 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 2.17D-08 1.52D-05. 60 vectors produced by pass 7 Test12= 3.30D-14 1.00D-09 XBig12= 1.79D-10 1.44D-06. 11 vectors produced by pass 8 Test12= 3.30D-14 1.00D-09 XBig12= 1.49D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 3.30D-14 1.00D-09 XBig12= 1.35D-14 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 788 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.402 11.011 134.144 0.812 7.144 148.624 196.783 21.190 145.550 -1.081 7.412 177.697 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 C C C C C H H H B H H N C H C C O O O O C H H H C H H H H H C H H H 13 13 13 13 13 1 1 1 11 1 1 14 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 13 1 1 1 0.01181 -0.00861 0.01078 -0.00727 0.01267 -0.00087 0.00039 -0.00089 0.09764 -0.00163 -0.00173 -0.02439 0.20440 -0.00783 -0.03113 -0.03095 0.02776 0.03033 -0.00438 0.00358 -0.00146 0.00001 0.00052 0.00063 -0.00033 0.00002 0.00027 0.00040 0.01329 0.00040 -0.00263 0.00056 0.00086 0.00002 13.28139 -9.68278 12.12022 -8.16777 14.24218 -3.89400 1.72738 -3.98811 140.04452 -7.29355 -7.73664 -7.88038 229.79021 -35.00333 -35.00142 -34.79247 -16.83089 -18.38644 2.65706 -2.17074 -1.64388 0.04950 2.34379 2.80641 -0.37174 0.09530 1.20205 1.79744 59.39160 1.79751 -2.95969 2.51173 3.85306 0.10986 4.73913 -3.45506 4.32480 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0.034316 -0.018658 0.043829 0.000824 -0.000807 -0.003056 0.066986 -0.004913 0.010416 -0.036149 0.322124 -0.013669 0.009554 -0.000894 0.156433 0.322542 0.013124 0.015475 0.000548 0.000245 -0.000136 0.002007 -0.001208 -0.001204 -0.001680 -0.000903 0.047026 -0.000834 -0.002414 -0.003454 -0.001355 -0.001485 -0.027215 0.012581 -0.029086 0.011727 -0.032996 -0.003345 -0.000601 0.002039 -0.105428 0.012891 -0.006138 0.030368 -0.271492 0.040880 -0.011215 -0.005898 -0.112545 -0.165923 -0.007477 -0.020255 0.000401 0.000866 0.000089 -0.000777 0.001346 0.001358 0.000746 0.000265 -0.058299 -0.000645 0.004305 0.006851 0.003390 0.002737 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 -0.038246 0.020080 -0.038297 0.018468 -0.037753 0.002032 0.000915 -0.000794 -0.160860 -0.011387 -0.000106 0.051191 -0.380386 -0.013637 0.001013 0.011661 -0.184035 -0.035435 -0.012407 -0.050941 0.000740 0.000461 0.001373 0.001240 -0.000194 0.000135 -0.000161 0.001213 -0.083735 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-0.4052 -0.047 0.913 0.7558 0.5447 0.3634 -0.5144 0.8373 -0.1852 -0.033 -0.0279 0.0608 -4.426 -3.738 8.163 -1.579 -1.334 2.913 -1.476 -1.247 2.723 3 C 13 -0.4522 0.8773 -0.1605 -0.4016 -0.0396 0.915 0.7964 0.4782 0.3702 -0.0294 0.0121 0.0173 -3.947 1.62 2.327 -1.409 0.578 0.83 -1.317 0.54 0.776 4 C 13 -0.1483 0.1191 0.9818 0.8814 0.4662 0.0766 -0.4486 0.8766 -0.1741 -0.0361 -0.0301 0.0662 -4.849 -4.035 8.884 -1.73 -1.44 3.17 -1.617 -1.346 2.963 5 C 13 -0.3989 -0.0365 0.9163 -0.441 0.8837 -0.1568 0.804 0.4666 0.3686 -0.0048 -4.0E-4 0.0052 -2.569 -0.206 2.776 -0.917 -0.074 0.99 -0.857 -0.069 0.926 6 H 1 -0.0423 0.7704 -0.6362 -0.525 0.5246 0.6702 0.85 0.3624 0.3823 -0.0015 -7.0E-4 0.0022 -0.821 -0.358 1.178 -0.293 -0.128 0.42 -0.274 -0.119 0.393 7 H 1 0.1738 0.9843 -0.0306 0.7872 -0.1202 0.6048 -0.5917 0.1293 0.7958 -0.0032 -0.0 0.0032 -1.713 -0.018 1.731 -0.611 -0.006 0.618 -0.571 -0.006 0.577 8 H 1 0.6576 0.6235 0.4228 -0.3355 -0.2601 0.9054 -0.6745 0.7373 -0.0382 -0.1096 -0.1051 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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) 0 2-A -809.0233551 0.76007 0. 0.750088 2.683E-9 1.673E-6 0.2717785 0.2897504 -808.7336047 -808.7326605 -808.7993666 2.5845251,1.8550184,-4.4395434,5.7421868,-2.1978563,-1.693656 C01 [X(C11H17B1N1O4)] -2.4792855 1.7420309 0.1714601 0.3251455 0.3309051 -0.2494857 0.2173601 0.1170339 -0.0614742 -0.1362507 -0.2013961 0.22483 -0.3086683 -0.2634379 0.1581454 -0.0937624 0.0103861 -0.0118578 0.1371185 0.1686215 -0.1935466 0.042239 0.0169527 -0.1222735 0.1324811 0.2611943 -0.0265583 -0.0649846 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-0.000000084 0.000000443 -0.000000391 0.000000413 -0.000001942 0.000004140 -0.000000441 -0.000000262 0.000000342 -0.000003569 0.000001417 0.000002514 -0.000000881 0.000000941 0.000000008 0.000002723 -0.000008927 -0.000001057 -0.000001305 0.000000165 -0.000000785 220.933 AuxInfo=1/0/N:31,3,4,2,5,1,9,12;21,25,13,15,16,17,18,20,19/E:;(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.4;3.3,4.3,5.3,6.1,7.1/rA:34nC3C3C3C3C3HHHB4HHNC3HC3C3O1O1OOCHHHCHHHHHCHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s13;s13;s15;s16;s16;s15;s20;s21;s21;s21;s19;s25;s25;s25;s9;s2;s1;s31;s31;s31;/rC:-1.3912,.0712,-.96;-2.5206,.5637,-.3028;-3.4046,-.2964,.3342;-3.1431,-1.6635,.3072;-2.0213,-2.1055,-.3637;-4.2827,.0955,.851;-3.7925,-2.3848,.8023;-1.7552,-3.16,-.4173;.1071,-1.888,-1.6557;.0045,-3.097,-1.7009;.4348,-1.3153,-2.6731;-1.1697,-1.2686,-.9929;1.8893,-1.3393,.5491;2.1145,-2.3823,.7762;.847,-.7894,1.4221;3.0469,-.6133,.0015;.0012,-1.4734,1.9587;4.1498,-1.0916,-.1122;2.7492,.6215,-.4454;.873,.5486,1.5557;-.1053,1.1046,2.4097;.0529,2.1893,2.3924;-1.1198,.8623,2.0595;.0025,.7246,3.4364;3.8188,1.3469,-1.0204;3.4069,2.3195,-1.3146;4.6344,1.4866,-.296;4.2229,.8246,-1.9;1.0547,-1.6205,-.7322;-2.6878,1.6413,-.2939;-.4126,.9921,-1.6108;.591,.8618,-1.1767;-.3316,.7796,-2.6864;-.7278,2.0334,-1.4706; Gaussian 16 5-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H17BNO4)] 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 0 220.933 AuxInfo=1/0/N:31,3,4,2,5,1,9,12;21,25,13,15,16,17,18,20,19/E:;(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.4;3.3,4.3,5.3,6.1,7.1/rA:34nC3C3C3C3C3HHHB4HHNC3HC3C3O1O1OOCHHHCHHHHHCHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s13;s13;s15;s16;s16;s15;s20;s21;s21;s21;s19;s25;s25;s25;s9;s2;s1;s31;s31;s31;/rC:-1.3912,.0712,-.96;-2.5206,.5637,-.3028;-3.4046,-.2964,.3342;-3.1431,-1.6635,.3072;-2.0213,-2.1055,-.3637;-4.2827,.0955,.851;-3.7925,-2.3848,.8023;-1.7552,-3.16,-.4173;.1071,-1.888,-1.6557;.0045,-3.097,-1.7009;.4348,-1.3153,-2.6731;-1.1697,-1.2686,-.9929;1.8893,-1.3393,.5491;2.1145,-2.3823,.7762;.847,-.7894,1.4221;3.0469,-.6133,.0015;.0012,-1.4734,1.9587;4.1498,-1.0916,-.1122;2.7492,.6215,-.4454;.873,.5486,1.5557;-.1053,1.1046,2.4097;.0529,2.1893,2.3924;-1.1198,.8623,2.0595;.0025,.7246,3.4364;3.8188,1.3469,-1.0204;3.4069,2.3195,-1.3146;4.6344,1.4866,-.296;4.2229,.8246,-1.9;1.0547,-1.6205,-.7322;-2.6878,1.6413,-.2939;-.4126,.9921,-1.6108;.591,.8618,-1.1767;-.3316,.7796,-2.6864;-.7278,2.0334,-1.4706; chk=40_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 1 1 1 11 1 1 14 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 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 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: "40_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 867 A 765 A 765 1156 867 64 63 1277.4416215353 34 34 34 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 -0.0276883072 0.000000 1.396395 0.000000 2.421555 1.388159 0.000000 2.772066 2.391651 1.392164 0.000000 2.343211 2.716136 2.381908 1.379848 0.000000 3.411926 2.157699 1.091644 2.165240 3.381365 0.000000 3.860606 3.396010 2.175159 1.089565 2.138871 2.528753 0.000000 3.296603 3.803217 3.389030 2.165811 1.088866 4.312166 2.497778 0.000000 2.562743 3.840061 4.338832 3.803645 2.499363 5.430344 4.636361 2.572887 0.000000 3.540396 4.661669 4.858729 3.999396 2.622052 5.923200 4.603329 2.179037 1.214122 0.000000 2.862007 4.228775 4.982231 4.669541 3.462631 6.055062 5.576014 3.645156 1.212588 2.074761 0.000000 1.358363 2.378687 2.775088 2.395965 1.349641 3.866694 3.368662 2.061920 1.566333 2.285429 2.323670 0.000000 3.876709 4.877977 5.399943 5.048682 4.088195 6.343813 5.782753 4.187077 2.887708 3.421178 3.535410 3.426483 0.000000 4.617775 5.597050 5.916621 5.327196 4.298926 6.860687 5.907021 4.123590 3.191907 3.331488 3.982184 3.893109 1.090892 0.000000 3.380004 4.018306 4.416129 4.234122 3.626031 5.236695 4.945100 3.971708 3.350736 3.973361 4.149338 3.182607 1.466615 2.135634 0.000000 4.592310 5.698641 6.467780 6.285857 5.295842 7.412611 7.110271 5.451648 3.607383 4.280430 3.803836 4.381516 1.471992 2.144428 2.624612 0.000000 3.583801 3.952724 3.952693 3.556720 3.143808 4.694744 4.069376 3.402190 3.639683 4.003553 4.654725 3.182008 2.360066 2.586527 1.212931 3.721080 0.000000 5.724785 6.875329 7.609203 7.327293 6.258853 8.569945 8.098651 6.264181 4.399968 4.871160 4.517684 5.394811 2.368190 2.568560 3.654307 1.207518 4.652435 0.000000 4.208408 5.272080 6.270544 6.364534 5.495529 7.169788 7.306758 5.881324 3.839682 4.789176 3.751048 4.385224 2.360737 3.304179 3.016074 1.346488 4.209524 2.237656 0.000000 3.418037 3.869194 4.528051 4.751932 4.370912 5.223322 5.562271 4.955151 4.103280 4.964831 4.642050 3.737654 2.368599 3.277011 1.344891 2.914010 2.238533 4.026127 2.744110 0.000000 3.751800 3.672063 4.141918 4.616394 4.654816 4.571542 5.324964 5.375949 5.052562 5.878934 5.655235 4.282817 3.662327 4.444510 2.338658 4.322790 2.619378 5.411899 4.066081 1.412566 0.000000 4.220234 4.065700 4.729554 5.422781 5.508513 5.055463 6.183693 6.307049 5.745900 6.685989 6.171504 4.991220 4.384233 5.268945 3.231869 4.747160 3.688738 5.815711 4.216864 2.016113 1.096317 0.000000 3.133175 2.762607 3.088557 3.680213 3.936042 3.471685 4.389500 4.766270 4.782548 5.575006 5.436533 3.722958 4.022850 4.757612 2.646274 4.875872 2.592834 6.025182 4.615420 2.079281 1.100280 1.801925 0.000000 4.658064 4.513727 4.719507 5.038804 5.152273 5.044116 5.568544 5.747249 5.724235 6.402845 6.455539 4.996577 4.019503 4.603255 2.657618 4.780917 2.648623 5.752540 4.756459 2.079862 1.100099 1.799383 1.781677 0.000000 5.364228 6.427762 7.530765 7.700212 6.815932 8.408490 8.670624 7.193414 4.964384 5.895742 4.612008 5.632655 3.660863 4.476521 4.400137 2.341530 5.603870 2.623121 1.414506 3.993910 5.217463 5.151592 5.840385 5.900370 0.000000 5.310569 6.264330 7.480484 7.835628 7.067511 8.292557 8.856806 7.581335 5.357980 6.408041 4.887813 5.824344 4.377538 5.305456 4.869044 3.234648 6.057996 3.692259 2.017713 4.218446 5.261279 5.000834 5.830843 6.058503 1.096346 0.000000 6.225100 7.214280 8.258419 8.412901 7.563465 9.097593 9.338463 7.901427 5.808028 6.664708 5.580143 6.462544 4.029330 4.740038 4.740981 2.649283 5.942429 2.629817 2.079578 4.296195 5.470944 5.358374 6.248943 5.997227 1.099705 1.799346 0.000000 5.741873 6.934954 8.026623 8.082113 7.066508 8.969116 9.047059 7.335724 4.935352 5.763068 4.418937 5.855296 4.015732 4.678831 5.003797 2.658259 6.163856 2.621696 2.080544 4.820769 6.114258 6.138088 6.650053 6.804326 1.099911 1.800839 1.783277 0.000000 2.982622 4.211599 4.772388 4.324795 3.135707 5.825719 5.141409 3.219412 1.349913 2.054511 2.060173 2.267106 1.554888 1.994746 2.318420 2.349781 2.893556 3.200586 2.824913 3.157946 4.317779 5.028115 4.322807 4.897393 4.065576 4.625504 4.760126 4.168900 0.000000 2.142363 1.090499 2.159352 3.389699 3.806181 2.498850 4.316440 4.892503 4.703367 5.628383 4.914412 3.355594 5.526680 6.355743 4.620299 6.168977 4.691090 7.365691 5.533885 4.158581 3.777114 3.876585 2.933212 4.689659 6.553586 6.216656 7.323792 7.141665 4.983665 0.000000 1.492984 2.517474 3.794054 4.264525 3.706439 4.673515 5.352558 4.523945 2.926950 4.111232 2.677745 2.462782 3.924235 4.844618 3.736131 4.140646 4.357908 5.234796 3.390136 3.446178 4.033749 4.204274 3.740036 5.071298 4.287148 4.054492 5.238879 4.647577 3.122545 2.707711 0.000000 2.144951 3.245649 4.425894 4.745766 4.036012 5.333999 5.802722 4.717573 2.832832 4.036114 2.646335 2.769850 3.083668 4.081527 3.089612 3.097672 3.953720 4.196907 2.291451 2.764715 3.661373 3.845859 3.660557 4.652519 3.267835 3.173883 4.185145 3.703444 2.564022 3.483796 1.101194 0.000000 2.145962 3.243443 4.441349 4.778651 4.071113 5.347243 5.844923 4.764006 2.893271 4.013980 2.230684 2.786653 4.459926 5.288717 4.553092 4.536394 5.173415 5.496390 3.812936 4.415859 5.111434 5.284857 4.811632 6.132175 4.508106 4.269591 5.556480 4.622083 3.391300 3.466711 1.099398 1.771162 0.000000 2.133240 2.595701 3.981222 4.760356 4.475289 4.667186 5.837708 5.397724 4.013545 5.187433 3.743100 3.365419 4.722650 5.711780 4.337682 4.839429 4.958751 5.949900 3.890281 3.731676 4.038114 3.944191 3.739837 5.130754 4.620107 4.147554 5.516492 5.114180 4.131940 2.319415 1.096937 1.788319 1.790840 0.000000 C11H17BNO4(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 0 220.933 AuxInfo=1/0/N:31,3,4,2,5,1,9,12;21,25,13,15,16,17,18,20,19/E:;(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.4;3.3,4.3,5.3,6.1,7.1/rA:34nC3C3C3C3C3HHHB4HHNC3HC3C3O1O1OOCHHHCHHHHHCHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s13;s13;s15;s16;s16;s15;s20;s21;s21;s21;s19;s25;s25;s25;s9;s2;s1;s31;s31;s31;/rC:1.5493,-.9242,.8914;2.6223,-.1858,1.3948;3.6474,.2388,.5607;3.5856,-.0848,-.7919;2.5122,-.8256,-1.2426;4.4807,.8205,.9595;4.3527,.2339,-1.497;2.3994,-1.1066,-2.2885;.3222,-2.0182,-1.0745;.5965,-2.3283,-2.2159;-.1274,-2.8821,-.352;1.5228,-1.2479,-.4276;-1.4262,.2701,-1.2878;-1.4883,.2652,-2.3769;-.4384,1.2325,-.7885;-2.6985,-.094,-.6435;.5192,1.598,-1.437;-3.7245,-.2993,-1.2463;-2.6017,-.2621,.689;-.652,1.6564,.4698;.2706,2.6021,.9695;-.0434,2.8246,1.996;1.2938,2.1977,.9636;.2623,3.5216,.3655;-3.7882,-.6539,1.352;-3.5341,-.7316,2.4157;-4.5842,.0912,1.2082;-4.1493,-1.6227,.9767;-.6143,-1.0496,-1.1577;2.6321,.0576,2.4578;.4214,-1.3479,1.7729;-.5337,-.9434,1.4028;.3266,-2.4431,1.7874;.5882,-.9858,2.7948; 0.7691158 0.3205217 0.3102616 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= 860 860 860 860 860 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -809.506297405843 -809.710927064417 -0.204629658574 -809.922569646831 -0.211642582415 -809.922839937158 -0.000270290327 -809.922908346805 -0.000068409647 -809.922934321374 -0.000025974568 -809.922935697884 -0.000001376510 -809.922936277095 -0.000000579211 -809.922936501067 -0.000000223972 -809.922936623543 -0.000000122476 -809.922936660888 -0.000000037345 -809.922936675257 -0.000000014369 -809.922936682280 -0.000000007024 -809.922936684931 -0.000000002651 -809.922936685746 -0.000000000815 -809.922936685864 -0.000000000118 -809.922936686 16 0.7599 8.058660518825e+02 -4.445634122271e+03 1.552431200474e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571341960 LenY= 1570589404 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. 0.7599 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 C C C C C H H H B H H N C H C C O O O O C H H H C H H H H H C H H H 13 13 13 13 13 1 1 1 11 1 1 14 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 13 1 1 1 0.00426 -0.00413 0.00372 -0.00326 0.00492 -0.00081 0.00036 -0.00084 0.05954 -0.00125 -0.00132 -0.01244 0.12679 -0.00781 -0.02434 -0.02328 0.00895 0.01096 -0.00443 0.00038 -0.00111 0.00000 0.00060 0.00067 -0.00024 0.00001 0.00031 0.00043 0.01594 0.00037 -0.00174 0.00054 0.00084 0.00002 4.79316 -4.64387 4.18362 -3.66550 5.52736 -3.61093 1.59749 -3.76277 85.40588 -5.60904 -5.88500 -4.01861 142.53706 -34.90010 -27.35758 -26.16907 -5.42291 -6.64657 2.68431 -0.22838 -1.24903 0.02059 2.70009 3.00414 -0.26828 0.06216 1.38853 1.93471 71.25994 1.63524 -1.95184 2.41841 3.73371 0.10788 1.71032 -1.65705 1.49282 -1.30794 1.97230 -1.28847 0.57002 -1.34265 30.47494 -2.00145 -2.09992 -1.43394 50.86077 -12.45322 -9.76187 -9.33778 -1.93503 -2.37166 0.95783 -0.08149 -0.44568 0.00735 0.96346 1.07195 -0.09573 0.02218 0.49546 0.69035 25.42732 0.58350 -0.69646 0.86295 1.33228 0.03849 1.59882 -1.54903 1.39550 -1.22268 1.84373 -1.20448 0.53287 -1.25512 28.48833 -1.87098 -1.96303 -1.34046 47.54524 -11.64142 -9.12551 -8.72906 -1.80889 -2.21706 0.89539 -0.07618 -0.41663 0.00687 0.90065 1.00207 -0.08949 0.02073 0.46316 0.64535 23.76976 0.54546 -0.65106 0.80670 1.24543 0.03598 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 -0.007474 0.005642 -0.005071 0.006970 -0.010847 0.002377 0.001421 0.001158 0.040584 -0.008078 -0.003165 0.007010 -0.054022 -0.027429 0.002165 0.004137 -0.043851 -0.162572 -0.007692 0.005348 -0.000780 -0.001121 0.000127 -0.001214 -0.000175 -0.000171 0.000994 0.000664 0.012397 0.001398 -0.001870 -0.003448 -0.002098 -0.001243 0.033708 -0.017903 0.033397 -0.018297 0.043183 0.000891 -0.000830 -0.002984 0.071230 -0.005215 0.009478 -0.037608 0.338940 -0.012909 0.010131 0.003611 0.156716 0.333014 0.018687 0.017449 0.000498 0.000235 -0.000187 0.002054 -0.001101 -0.001201 -0.001712 -0.000891 0.047896 -0.000879 -0.002416 -0.003428 -0.001385 -0.001466 -0.026234 0.012261 -0.028326 0.011327 -0.032336 -0.003268 -0.000590 0.001826 -0.111813 0.013293 -0.006313 0.030598 -0.284918 0.040338 -0.012296 -0.007749 -0.112865 -0.170442 -0.010995 -0.022797 0.000282 0.000886 0.000059 -0.000840 0.001276 0.001372 0.000718 0.000227 -0.060293 -0.000518 0.004286 0.006876 0.003483 0.002709 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 -0.036968 0.019382 -0.037506 0.017939 -0.036547 0.001801 0.000956 -0.000755 -0.169772 -0.011588 -0.000420 0.052339 -0.397062 -0.014247 -0.001948 0.011793 -0.188214 -0.032535 -0.014867 -0.058143 0.000758 0.000463 0.001407 0.001329 -0.000147 0.000129 -0.000147 0.001266 -0.086957 0.001199 -0.000871 -0.000983 -0.000445 -0.000337 0.012413 -0.002581 0.010148 -0.001429 0.007888 0.003126 0.000817 -0.001536 0.007898 -0.005925 -0.007959 -0.009455 0.062417 0.008821 0.004085 -0.001952 0.070608 0.005752 -0.010095 0.042045 0.001526 0.000741 0.001592 0.000435 -0.002291 -0.001614 -0.002180 -0.001812 0.007648 0.000867 0.001992 0.000127 0.000681 0.000606 -0.015545 0.006840 -0.013354 0.006516 -0.015176 0.000985 0.000781 0.000297 -0.010492 0.007111 -0.015109 0.019302 -0.097614 -0.005858 -0.001204 -0.003721 -0.122344 0.001912 0.006388 -0.035842 0.002188 0.002007 0.001914 0.001836 -0.000171 -0.000438 0.000125 -0.001300 -0.009520 -0.000052 -0.000679 -0.000454 -0.002296 -0.000208 -0.6095 -0.1571 0.777 0.6152 0.5244 0.5886 -0.5 0.8368 -0.223 -0.0328 -0.0271 0.0599 -4.405 -3.638 8.043 -1.572 -1.298 2.87 -1.469 -1.213 2.683 1 C 13 -0.4798 0.861 -0.1685 -0.345 -0.0086 0.9386 0.8067 0.5085 0.3012 -0.03 0.0131 0.0169 -4.031 1.764 2.267 -1.439 0.629 0.809 -1.345 0.588 0.756 2 C 13 -0.4062 -0.0465 0.9126 0.7546 0.5461 0.3637 -0.5153 0.8364 -0.1867 -0.0322 -0.0273 0.0595 -4.316 -3.666 7.982 -1.54 -1.308 2.848 -1.44 -1.223 2.663 3 C 13 -0.4492 0.8791 -0.1594 -0.3816 -0.0275 0.9239 0.8078 0.4758 0.3479 -0.0286 0.0117 0.0169 -3.844 1.573 2.271 -1.372 0.561 0.81 -1.282 0.525 0.757 4 C 13 -0.1083 0.1398 0.9842 0.8895 0.4556 0.0332 -0.4438 0.8791 -0.1737 -0.0354 -0.0293 0.0646 -4.745 -3.928 8.673 -1.693 -1.402 3.095 -1.583 -1.31 2.893 5 C 13 -0.3984 -0.0334 0.9166 -0.435 0.8867 -0.1568 0.8075 0.4612 0.3678 -0.0047 -2.0E-4 0.0048 -2.488 -0.089 2.577 -0.888 -0.032 0.92 -0.83 -0.03 0.86 6 H 1 -0.0975 0.8025 -0.5886 -0.5031 0.4706 0.7249 0.8587 0.3669 0.3578 -0.0015 -7.0E-4 0.0022 -0.811 -0.347 1.158 -0.289 -0.124 0.413 -0.27 -0.116 0.386 7 H 1 0.1719 0.9851 -0.0057 0.7535 -0.1277 0.6449 -0.6345 0.1152 0.7643 -0.0031 -0.0 0.0031 -1.663 -0.015 1.678 -0.594 -0.005 0.599 -0.555 -0.005 0.56 8 H 1 0.6636 0.6275 0.4072 -0.3246 -0.2488 0.9125 -0.674 0.7377 -0.0386 -0.1151 -0.1118 0.2269 -19.709 -19.135 38.844 -7.033 -6.828 13.861 -6.574 -6.383 12.957 9 B 11 0.7466 0.6652 -0.0097 -0.5621 0.623 -0.5441 -0.3559 0.4117 0.839 -0.0183 -0.001 0.0193 -9.778 -0.517 10.295 -3.489 -0.185 3.674 -3.261 -0.173 3.434 10 H 1 0.4198 0.4335 0.7974 0.8904 -0.367 -0.2692 0.176 0.823 -0.5401 -0.0187 -6.0E-4 0.0193 -9.987 -0.312 10.299 -3.564 -0.111 3.675 -3.331 -0.104 3.435 11 H 1 -0.5369 0.8207 -0.1954 -0.3785 -0.0273 0.9252 0.754 0.5707 0.3253 -0.0764 0.0339 0.0425 -2.948 1.307 1.641 -1.052 0.466 0.586 -0.983 0.436 0.547 12 N 14 0.6904 0.3297 -0.644 0.4996 0.4265 0.754 -0.5232 0.8423 -0.1297 -0.3019 -0.2988 0.6006 -40.507 -40.092 80.599 -14.454 -14.306 28.76 -13.512 -13.373 26.885 13 C 13 0.8603 0.5062 -0.0602 -0.4865 0.8506 0.1996 0.1522 -0.1424 0.978 -0.0364 -0.0061 0.0426 -19.436 -3.274 22.71 -6.935 -1.168 8.104 -6.483 -1.092 7.575 14 H 1 -0.2506 0.0288 0.9677 0.9318 0.2785 0.233 -0.2628 0.96 -0.0966 -0.0134 0.0026 0.0108 -1.797 0.349 1.447 -0.641 0.125 0.516 -0.599 0.117 0.483 15 C 13 -0.3591 0.5402 0.7611 0.6184 -0.4731 0.6275 0.6991 0.6959 -0.1642 -0.0095 -0.0069 0.0163 -1.271 -0.921 2.192 -0.453 -0.329 0.782 -0.424 -0.307 0.731 16 C 13 0.2991 0.4924 0.8174 0.8203 0.3049 -0.4839 -0.4875 0.8152 -0.3127 -0.1607 -0.1555 0.3162 11.63 11.249 -22.879 4.15 4.014 -8.164 3.879 3.752 -7.632 17 O 17 -0.5278 -0.0371 0.8485 0.8468 0.0537 0.5291 -0.0652 0.9979 0.003 -0.1741 -0.161 0.3351 12.598 11.653 -24.251 4.495 4.158 -8.653 4.202 3.887 -8.089 18 O 17 0.7262 0.1673 0.6668 -0.5345 -0.4725 0.7007 -0.4323 0.8653 0.2537 -0.0204 -0.0076 0.028 1.475 0.55 -2.025 0.526 0.196 -0.723 0.492 0.183 -0.676 19 O 17 0.702 0.2327 -0.6731 0.3455 0.7152 0.6076 -0.6228 0.659 -0.4216 -0.0542 -0.0411 0.0953 3.925 2.973 -6.898 1.401 1.061 -2.461 1.309 0.992 -2.301 20 O 17 -0.5458 -0.4311 0.7185 0.7489 -0.6356 0.1875 0.3758 0.6404 0.6698 -0.0022 -0.001 0.0032 -0.294 -0.14 0.434 -0.105 -0.05 0.155 -0.098 -0.047 0.145 21 C 13 -0.4672 -0.6059 0.6439 0.8573 -0.4886 0.1623 0.2162 0.6278 0.7477 -0.0015 -0.0012 0.0028 -0.822 -0.664 1.486 -0.293 -0.237 0.53 -0.274 -0.221 0.496 22 H 1 -0.0664 -0.7022 0.7089 0.8269 -0.4363 -0.3548 0.5584 0.5626 0.6096 -0.002 -0.0013 0.0033 -1.059 -0.693 1.752 -0.378 -0.247 0.625 -0.353 -0.231 0.584 23 H 1 0.5846 -0.4979 0.6406 0.7577 0.0527 -0.6505 0.29 0.8657 0.4081 -0.0019 -0.0015 0.0034 -0.998 -0.798 1.795 -0.356 -0.285 0.641 -0.333 -0.266 0.599 24 H 1 0.777 0.2616 0.5725 -0.2183 0.9651 -0.1447 -0.5904 -0.0125 0.807 -0.0019 -0.001 0.003 -0.257 -0.14 0.396 -0.092 -0.05 0.141 -0.086 -0.047 0.132 25 C 13 0.4669 0.7868 0.4036 0.7109 -0.6054 0.3578 -0.5259 -0.1199 0.8421 -0.0013 -0.0011 0.0024 -0.72 -0.583 1.303 -0.257 -0.208 0.465 -0.24 -0.195 0.435 26 H 1 0.0466 0.9989 -0.0094 0.6834 -0.025 0.7296 0.7285 -0.0405 -0.6838 -0.0017 -0.0013 0.003 -0.917 -0.709 1.626 -0.327 -0.253 0.58 -0.306 -0.236 0.542 27 H 1 -0.0866 0.8673 0.4902 0.7346 -0.2768 0.6194 0.6729 0.4138 -0.6131 -0.0018 -0.0013 0.0031 -0.935 -0.716 1.651 -0.334 -0.255 0.589 -0.312 -0.239 0.551 28 H 1 -0.0131 0.0766 0.997 0.7757 0.63 -0.0382 -0.631 0.7728 -0.0677 -0.0611 -0.0586 0.1197 -32.613 -31.266 63.879 -11.637 -11.156 22.794 -10.879 -10.429 21.308 29 H 1 -0.4419 0.8006 0.4046 -0.086 -0.4868 0.8693 0.8929 0.3494 0.284 -0.0016 -6.0E-4 0.0021 -0.836 -0.307 1.143 -0.298 -0.109 0.408 -0.279 -0.102 0.381 30 H 1 0.6832 0.7207 -0.1175 -0.6696 0.6826 0.2928 0.2912 -0.1213 0.9489 -0.0031 -0.0019 0.005 -0.42 -0.249 0.669 -0.15 -0.089 0.239 -0.14 -0.083 0.223 31 C 13 0.7077 0.7062 0.0204 -0.7063 0.7065 0.0439 0.0166 -0.0455 0.9988 -0.0044 -0.0025 0.0069 -2.361 -1.32 3.681 -0.843 -0.471 1.313 -0.788 -0.44 1.228 32 H 1 0.5851 0.7763 0.2346 0.802 -0.511 -0.3093 0.1202 -0.3692 0.9216 -0.0024 -0.0021 0.0045 -1.288 -1.108 2.397 -0.46 -0.395 0.855 -0.43 -0.37 0.799 33 H 1 PT8184.800S Fri Jul 5 04:34:04 2024 -19.29207 -19.28584 -19.22427 -19.21893 -14.51989 -10.40793 -10.40182 -10.37776 -10.36384 -10.34332 -10.33797 -10.33055 -10.33007 -10.32827 -10.30687 -10.29908 -6.81059 -1.21100 -1.20122 -1.11359 -1.10907 -1.10771 -0.94922 -0.92491 -0.88695 -0.82887 -0.82264 -0.79161 -0.77290 -0.75039 -0.67641 -0.66969 -0.65400 -0.62222 -0.62023 -0.61083 -0.59094 -0.58320 -0.57941 -0.56549 -0.55518 -0.55024 -0.53835 -0.53615 -0.51879 -0.50277 -0.50051 -0.49785 -0.49188 -0.48539 -0.48053 -0.46708 -0.45083 -0.44426 -0.43297 -0.42815 -0.40157 -0.38941 -0.38489 -0.38169 -0.37092 -0.36739 -0.34504 -0.24700 -0.01219 0.01870 0.08013 0.09623 0.11344 0.12791 0.13011 0.13898 0.14040 0.14963 0.15252 0.16162 0.16356 0.16524 0.17207 0.17865 0.18419 0.18554 0.19211 0.19669 0.20101 0.21062 0.21956 0.22587 0.22887 0.23682 0.24234 0.25164 0.25276 0.26174 0.27161 0.27315 0.27985 0.28320 0.29652 0.30154 0.31071 0.31300 0.31936 0.32862 0.32959 0.33780 0.34536 0.34813 0.35467 0.35903 0.36177 0.36658 0.38087 0.39133 0.39675 0.39850 0.40144 0.40413 0.40653 0.41574 0.41993 0.42582 0.43961 0.44175 0.44327 0.44708 0.45281 0.45788 0.46095 0.46555 0.47017 0.47742 0.48656 0.49113 0.49926 0.50434 0.50708 0.51190 0.51623 0.52263 0.52403 0.52925 0.53813 0.54423 0.54674 0.55301 0.55699 0.56057 0.56518 0.57475 0.57912 0.58592 0.59132 0.59920 0.60613 0.61306 0.61482 0.61695 0.62533 0.62824 0.64204 0.65135 0.65759 0.66645 0.67509 0.68307 0.68828 0.69508 0.70645 0.70874 0.71312 0.71747 0.72598 0.73087 0.74017 0.74877 0.75888 0.76620 0.77484 0.78364 0.79087 0.79722 0.80579 0.81772 0.82114 0.83139 0.83470 0.84694 0.85765 0.86385 0.87635 0.88091 0.89263 0.89787 0.90352 0.90649 0.91717 0.92686 0.93634 0.94181 0.95050 0.95226 0.96021 0.97242 0.97446 0.97915 0.98579 0.98980 1.00372 1.00510 1.01540 1.02631 1.03503 1.04357 1.04426 1.05107 1.06743 1.06839 1.07324 1.08800 1.09145 1.09507 1.10137 1.10297 1.11057 1.11859 1.12869 1.13730 1.13822 1.14858 1.15322 1.15855 1.16870 1.17788 1.17854 1.18823 1.20342 1.20842 1.21231 1.22201 1.23179 1.23422 1.24646 1.25710 1.26767 1.27557 1.28050 1.29039 1.29354 1.30726 1.31087 1.31361 1.32732 1.34197 1.34947 1.36247 1.36591 1.36969 1.37747 1.38152 1.39579 1.40098 1.40768 1.41302 1.41429 1.42781 1.44435 1.44689 1.44720 1.45282 1.46130 1.46380 1.47093 1.48547 1.49039 1.49506 1.49884 1.51126 1.52316 1.52651 1.53053 1.53894 1.54752 1.55205 1.56181 1.57822 1.58308 1.58659 1.59338 1.60053 1.60568 1.61893 1.62265 1.63706 1.64173 1.65571 1.66897 1.67662 1.68310 1.69417 1.69784 1.70987 1.72601 1.72806 1.73492 1.74297 1.75682 1.76336 1.77091 1.77719 1.79398 1.79701 1.80385 1.81645 1.82736 1.83354 1.84293 1.85179 1.87558 1.88532 1.89525 1.91374 1.92881 1.93036 1.94371 1.97145 1.97579 1.99537 2.00646 2.02011 2.02976 2.03357 2.04117 2.05224 2.06422 2.06836 2.07690 2.09803 2.10463 2.14446 2.14784 2.15949 2.16697 2.17984 2.18879 2.20443 2.21584 2.22590 2.24692 2.25193 2.27068 2.28389 2.29463 2.31689 2.32069 2.32800 2.33831 2.34582 2.36257 2.36480 2.38448 2.38689 2.40948 2.41307 2.42303 2.42895 2.44117 2.45893 2.46437 2.47540 2.48680 2.49248 2.51143 2.52700 2.53140 2.54269 2.55339 2.58020 2.58807 2.60338 2.60829 2.63849 2.64134 2.65883 2.66168 2.68243 2.68644 2.70088 2.71294 2.71994 2.74177 2.75853 2.76238 2.78712 2.79175 2.81294 2.81942 2.83029 2.83737 2.84515 2.84916 2.85695 2.86580 2.87159 2.87577 2.87861 2.88472 2.89380 2.90086 2.91015 2.91266 2.91799 2.93140 2.94186 2.96218 2.97294 2.97920 2.98433 2.98628 2.99333 3.01129 3.01631 3.02878 3.03568 3.03881 3.04922 3.05553 3.06115 3.06906 3.07434 3.08421 3.08875 3.09245 3.09752 3.10318 3.11506 3.11939 3.12739 3.13071 3.13868 3.14892 3.15294 3.15792 3.16753 3.17691 3.18017 3.18811 3.19758 3.20356 3.20930 3.22833 3.23542 3.24172 3.24442 3.25333 3.26298 3.27132 3.28024 3.28447 3.28916 3.29712 3.30324 3.32020 3.32329 3.32856 3.32923 3.35070 3.35489 3.36250 3.36704 3.38426 3.39283 3.39556 3.40736 3.41199 3.41341 3.41847 3.42470 3.43332 3.43373 3.44256 3.44560 3.45382 3.45993 3.46692 3.48333 3.48983 3.49343 3.49588 3.50529 3.51349 3.52343 3.52875 3.53999 3.54211 3.55331 3.55734 3.56615 3.57207 3.57897 3.59300 3.59801 3.60223 3.60641 3.62419 3.62590 3.63296 3.64531 3.66143 3.67223 3.67683 3.68108 3.69074 3.69425 3.72303 3.72667 3.73250 3.74371 3.75219 3.75853 3.76582 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1.25778 1.26914 1.27658 1.28157 1.29143 1.29649 1.30805 1.31212 1.31488 1.32819 1.34406 1.35178 1.36365 1.36724 1.37066 1.37790 1.38272 1.39671 1.40210 1.40991 1.41412 1.41631 1.42907 1.44522 1.44856 1.44974 1.45424 1.46233 1.46607 1.47369 1.48801 1.49214 1.49782 1.50004 1.51288 1.52531 1.52719 1.53181 1.54057 1.54959 1.55325 1.56389 1.58023 1.58517 1.58779 1.59721 1.60198 1.60700 1.62039 1.62772 1.63971 1.64344 1.65714 1.67023 1.67851 1.68507 1.69559 1.69960 1.71245 1.72729 1.72955 1.73732 1.74529 1.75902 1.76524 1.77253 1.77807 1.79596 1.79881 1.80609 1.81935 1.82883 1.83599 1.84730 1.85346 1.87700 1.88743 1.89636 1.91575 1.93117 1.93265 1.94901 1.97327 1.97817 1.99881 2.00959 2.02285 2.03330 2.03707 2.04388 2.05570 2.06821 2.06996 2.07884 2.10093 2.10786 2.14743 2.15129 2.16300 2.17055 2.18307 2.19185 2.20997 2.22010 2.23212 2.25110 2.25623 2.27732 2.28892 2.29825 2.32109 2.32894 2.33015 2.34238 2.34894 2.36424 2.36798 2.38729 2.39103 2.41200 2.41499 2.42520 2.43041 2.44402 2.46072 2.46673 2.47643 2.48922 2.49517 2.51434 2.53042 2.53446 2.54468 2.55583 2.58515 2.59073 2.60887 2.61439 2.64298 2.64376 2.66020 2.66297 2.68554 2.68987 2.70284 2.71435 2.72347 2.74348 2.75965 2.76416 2.78954 2.79742 2.81517 2.82081 2.83159 2.83875 2.84641 2.85034 2.85805 2.86817 2.87299 2.87941 2.88059 2.88659 2.89523 2.90245 2.91191 2.91443 2.91950 2.93284 2.94430 2.96351 2.97425 2.98022 2.98637 2.98719 2.99491 3.01365 3.01750 3.03039 3.03740 3.04002 3.05062 3.05683 3.06295 3.07120 3.07558 3.08542 3.09082 3.09348 3.09887 3.10462 3.11669 3.12281 3.12856 3.13279 3.14023 3.15049 3.15473 3.15926 3.16950 3.17870 3.18219 3.18933 3.19935 3.20503 3.21218 3.22955 3.23686 3.24355 3.24581 3.25570 3.26597 3.27285 3.28200 3.28784 3.29049 3.29928 3.30527 3.32196 3.32541 3.33007 3.33096 3.35220 3.35598 3.36413 3.36855 3.38483 3.39534 3.39683 3.41002 3.41286 3.41458 3.41970 3.42655 3.43469 3.43543 3.44515 3.44921 3.45588 3.46265 3.47027 3.48512 3.49154 3.49571 3.49706 3.50692 3.51512 3.52491 3.53035 3.54205 3.54534 3.55528 3.55895 3.56788 3.57402 3.58026 3.59443 3.59926 3.60425 3.60856 3.62650 3.62748 3.63481 3.64762 3.66335 3.67647 3.67795 3.68338 3.69329 3.70051 3.72431 3.72771 3.73369 3.74476 3.75318 3.76061 3.76668 3.77912 3.78347 3.78991 3.79385 3.81871 3.83199 3.84331 3.85481 3.86189 3.87489 3.88334 3.89711 3.90264 3.91004 3.91828 3.91866 3.92671 3.94825 3.95216 3.95381 3.95660 3.97439 3.97824 3.99298 3.99885 4.00465 4.02005 4.02267 4.04600 4.04735 4.05891 4.06457 4.07273 4.07781 4.09347 4.09897 4.10725 4.11314 4.12099 4.12528 4.13623 4.15931 4.16317 4.17086 4.17612 4.18422 4.19335 4.20587 4.21361 4.21784 4.22443 4.24258 4.24830 4.25799 4.26349 4.27380 4.28587 4.29012 4.30046 4.30167 4.31157 4.32048 4.33578 4.33833 4.34407 4.34865 4.36220 4.37750 4.38559 4.38985 4.41209 4.42453 4.44368 4.45249 4.46205 4.46484 4.49328 4.49609 4.51421 4.51694 4.54352 4.55312 4.56110 4.56753 4.58391 4.58792 4.60460 4.62189 4.62996 4.63518 4.64344 4.65184 4.65888 4.66099 4.67867 4.68459 4.70414 4.71128 4.72195 4.73805 4.75612 4.77958 4.78509 4.80241 4.81847 4.82476 4.84307 4.85285 4.86813 4.91742 4.91959 4.93299 4.94286 4.95552 4.96326 4.97712 4.98485 4.99851 5.00968 5.01915 5.03145 5.04386 5.06145 5.07362 5.08573 5.09381 5.10149 5.11449 5.13827 5.16546 5.17228 5.17752 5.18271 5.19092 5.21202 5.21841 5.23071 5.24445 5.24955 5.26667 5.26924 5.27987 5.28642 5.29450 5.30357 5.31242 5.32622 5.33324 5.34060 5.34461 5.35284 5.37115 5.37353 5.38662 5.41254 5.42474 5.43175 5.45276 5.48086 5.48200 5.49196 5.49668 5.52891 5.53561 5.55364 5.57632 5.58733 5.60437 5.61449 5.61700 5.63026 5.63360 5.65773 5.67931 5.68810 5.70221 5.70587 5.72097 5.74907 5.75827 5.76527 5.79344 5.81075 5.83666 5.86471 5.94440 5.95396 6.03339 6.07219 6.09521 6.10952 6.16030 6.17041 6.17324 6.21531 6.26156 6.26603 6.29908 6.32663 6.36279 6.39897 6.45338 6.49474 6.51657 6.56988 6.57461 6.67439 6.71058 6.72348 6.84662 6.84709 6.88365 6.89928 6.93224 6.98011 7.02637 7.05729 7.07762 7.12182 7.18791 7.20506 7.27548 7.30979 7.50863 7.51916 7.55860 7.62111 16.12015 22.99335 23.18702 23.19805 23.25578 23.38970 23.48137 23.59322 23.70451 23.73728 23.79089 23.83782 33.01840 44.06899 44.15420 44.38773 44.48644 2-A. 5.7046 1.2476 5.1473 7.7842 -94.4087 -106.1427 -98.5335 0.8972 -7.8108 0.1547 5.2863 -6.4477 1.1615 0.8972 -7.8108 0.1547 72.6788 50.0112 21.9406 -14.9659 18.3146 37.6840 8.8486 6.0945 23.2755 14.0407 -3228.1967 -1112.8779 -904.5512 79.0138 -212.9657 18.4661 -25.2660 -22.7767 -10.5547 -742.0415 -685.2250 -357.8973 -9.3716 6.6140 -1.4154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2024-07-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-809.9229367 S2=0.759857 S2-1=0. S2A=0.750083 RMSD=8.831e-09 Dipole=-2.5185344,1.7370054,0.1373003 Quadrupole=2.1210013,2.2829355,-4.4039368,5.6914995,-2.0399838,-1.6308533 PG=C01 [X(C11H17B1N1O4)] 0 -1.3911821468 0.0712328047 -0.9599964795 0 -2.5205902644 0.5636869149 -0.3028464766 0 -3.4045733881 -0.2963550957 0.3342461933 0 -3.1431133992 -1.6634793108 0.3072291994 0 -2.0212918637 -2.1054684493 -0.363697615 0 -4.2827227209 0.0954656883 0.8509830748 0 -3.7924713187 -2.3848322657 0.8023413968 0 -1.7552041248 -3.1599586921 -0.417336754 0 0.1071283248 -1.8880179758 -1.6557349767 0 0.0045489054 -3.0969558687 -1.7008880785 0 0.4347508539 -1.3152712495 -2.673081957 0 -1.1697186117 -1.2685505866 -0.9929214655 0 1.8893381618 -1.3392866242 0.549140945 0 2.1144914958 -2.3822525489 0.7762385786 0 0.8469771294 -0.7893929777 1.4221015781 0 3.0468580055 -0.6133446225 0.0014954874 0 0.0012091266 -1.4734481648 1.9587086665 0 4.1497770843 -1.0916100522 -0.1122180342 0 2.7492456576 0.6214584269 -0.4454027174 0 0.8729678786 0.5485934268 1.5557005227 0 -0.105265485 1.1046243525 2.4096509613 0 0.0528703295 2.1893394897 2.3924221852 0 -1.119811078 0.8623486569 2.0594864535 0 0.0024641837 0.7246437508 3.436406966 0 3.8187969854 1.3469348974 -1.020354808 0 3.4069353646 2.3194540474 -1.3145521653 0 4.6344069659 1.4866209828 -0.2960488471 0 4.2229066488 0.8246234189 -1.8999515253 0 1.054682871 -1.6204846788 -0.7322463434 0 -2.6877516995 1.6412607696 -0.2939346776 0 -0.4126429345 0.9920613078 -1.6107938843 0 0.5909611208 0.861777545 -1.1767048966 0 -0.3315524073 0.7796155168 -2.6864177302 0 -0.7277959508 2.0333554659 -1.4705908965