Gaussian 16 GINC-BERON02 GRUFOR coments ES64L-G16RevC.01 18-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 60 61 313 (5D, 7F) def2SVP 90 90 C1[X(C13H15BNO2)] C1[X(C13H15BNO2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 212.95559999999995 0 2 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:2.8125,.6811,-.5731;4.0048,.008,-.7361;4.2055,-1.2229,-.1024;3.1657,-1.7281,.686;1.9916,-1.018,.8162;1.7973,.1831,.1936;5.1423,-1.7692,-.2167;2.6194,1.6459,-1.039;4.78,.4565,-1.3586;3.2637,-2.6806,1.2081;1.1569,-1.3749,1.4174;.2481,2.3815,-.1597;-.5725,.6249,1.4229;-.7882,2.8148,.5915;.7187,3.0088,-.9219;-1.2731,1.7751,1.5295;-.8016,-.2568,2.0257;-1.2489,3.8054,.5314;-2.1123,1.9498,2.2094;.4668,.8679,.2534;-.3545,-.2123,-1.4359;-.1202,-1.195,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0358,1.1979;-3.6817,-1.4706,1.502; /NFS_R1/Quicomp/gaussian/g16/g16 Output=26_COOMe_TS.log chk=26_COOMe_TS.chk Mem=24000MB NProc=24 #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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 0 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 (Enter /NFS_R1/Quicomp/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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 21 21 24 24 26 26 27 29 29 29 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 27 28 29 30 31 32 1.3788 1.3662 1.0886 1.3989 1.0907 1.3992 1.0905 1.3783 1.0907 1.3667 1.0888 1.4976 1.3513 1.0935 1.5842 1.351 1.0924 1.5833 1.4819 1.0942 1.0941 2.1669 1.0937 1.0941 1.3747 1.0911 1.4645 1.3496 1.2094 1.4119 1.1 1.0966 1.1008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 20 20 20 22 22 23 21 21 25 24 24 27 26 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 26 26 26 27 29 29 29 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 22 23 24 23 24 24 25 26 26 27 28 28 29 30 31 32 31 32 32 122.0674 122.3743 115.5567 120.0036 118.77 121.2253 117.7969 121.1016 121.1013 120.0131 121.2198 118.767 122.0596 122.4297 115.5105 118.0586 121.0582 120.6588 122.2468 105.5043 132.0971 122.3313 105.5499 132.0025 112.2004 125.6402 122.1548 112.1886 125.6501 122.1581 123.3107 122.8545 94.4555 104.3952 102.7474 104.5071 93.9071 94.2232 106.553 116.5574 118.3992 118.8664 121.4136 123.8299 114.2571 112.9461 124.6231 122.4304 115.8005 111.2723 106.4725 110.8597 110.0387 108.2165 109.9836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 20 20 22 22 23 23 21 21 25 25 24 28 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 26 26 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 27 27 29 29 29 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 27 28 27 28 29 29 30 31 32 -0.226 -179.8556 179.3051 -0.3245 0.3529 -174.2392 -179.2081 6.1998 -0.0021 -179.8293 179.6182 -0.209 0.0912 -179.767 179.9185 0.0603 0.0411 179.8608 179.9028 -0.2776 -0.2598 174.3549 179.9089 -5.4764 -19.3773 -160.5019 89.0462 166.1709 25.0463 -85.4056 178.6226 -0.6075 2.6009 -176.6292 -150.8606 -3.8395 105.0183 33.675 -179.3039 -70.446 -178.9524 0.41 -2.439 176.9234 150.9901 3.7769 -103.7841 -32.9751 179.8117 72.2507 -0.1125 -179.5005 179.1484 -0.2395 53.527 -63.4994 174.7004 179.1458 62.1195 -59.6807 -72.0809 170.8927 49.0925 86.1255 -85.2959 -169.8988 18.6798 -18.4451 170.1335 -7.3284 172.8743 -179.302 0.9008 176.0116 -4.186 59.385 179.2902 -61.1026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 330 A 313 A 530 330 1140.3523081743 32 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 1 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04319 0.00078 0.00291 0.00344 0.00723 0.00758 0.00893 0.01187 0.01414 0.01491 0.01534 0.01641 0.01690 0.01725 0.02030 0.02224 0.02250 0.02373 0.02451 0.02703 0.02837 0.02853 0.03112 0.03270 0.03532 0.04420 0.04851 0.05371 0.06430 0.06819 0.07267 0.08190 0.08266 0.08458 0.08996 0.09292 0.10493 0.10777 0.11233 0.11306 0.11467 0.11952 0.12332 0.12562 0.13063 0.13307 0.14673 0.17569 0.18203 0.18661 0.19002 0.19133 0.20058 0.20183 0.20848 0.21333 0.21614 0.23058 0.25836 0.25997 0.27929 0.30113 0.30887 0.34265 0.34469 0.35283 0.35789 0.35954 0.35974 0.36068 0.36200 0.36404 0.36834 0.36882 0.36962 0.37028 0.37696 0.37769 0.40208 0.40731 0.42848 0.44282 0.45066 0.47645 0.48491 0.50279 0.51267 0.54480 0.56747 0.90034 3.404890293e-10 0.00000000e+00 Linear search 1 2 0.00006491 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.60562 2.58170 2.05724 2.64345 2.06112 2.64420 2.06071 2.60462 2.06105 2.58276 2.05748 2.83000 2.55356 2.06649 2.99363 2.55302 2.06436 2.99202 2.80042 2.06768 2.06746 4.09476 2.06676 2.06750 2.59785 2.06193 2.76747 2.55036 2.28545 2.66814 2.07878 2.07229 2.08013 2.13048 2.13583 2.01685 2.09446 2.07293 2.11578 2.05594 2.11362 2.11362 2.09462 2.11568 2.07287 2.13034 2.13680 2.01604 2.06051 2.11286 2.10589 2.13361 1.84140 2.30553 2.13508 1.84219 2.30388 1.95827 2.19284 2.13200 1.95806 2.19301 2.13206 2.15218 2.14422 1.64856 1.82204 1.79328 1.82399 1.63899 1.64450 1.85970 2.03431 2.06646 2.07461 2.11907 2.16124 1.99416 1.97128 2.17508 2.13681 2.02110 1.94207 1.85830 1.93487 1.92054 1.88873 1.91958 -0.00395 -3.13907 3.12946 -0.00566 0.00616 -3.04105 -3.12777 0.10821 -0.00004 -3.13861 3.13493 -0.00365 0.00159 -3.13753 3.14017 0.00105 0.00072 3.13916 3.13990 -0.00484 -0.00453 3.04307 3.14000 -0.09558 -0.33820 -2.80129 1.55415 2.90023 0.43714 -1.49061 3.11755 -0.01060 0.04539 -3.08276 -2.63301 -0.06701 1.83292 0.58774 -3.12944 -1.22952 -3.12331 0.00716 -0.04257 3.08790 2.63527 0.06592 -1.81137 -0.57552 3.13831 1.26101 -0.00196 -3.13287 3.12673 -0.00418 0.93422 -1.10827 3.04910 3.12668 1.08419 -1.04162 -1.25805 2.98264 0.85683 1.50317 -1.48869 -2.96529 0.32602 -0.32193 2.96939 -0.12791 3.01723 -3.12941 0.01572 3.07198 -0.07306 1.03646 3.12920 -1.06644 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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2.11362 2.09463 2.11568 2.07287 2.13034 2.13680 2.01604 2.06051 2.11285 2.10591 2.13361 1.84140 2.30553 2.13508 1.84219 2.30388 1.95827 2.19284 2.13200 1.95806 2.19301 2.13206 2.15217 2.14420 1.64856 1.82204 1.79329 1.82402 1.63900 1.64453 1.85969 2.03430 2.06646 2.07460 2.11906 2.16124 1.99416 1.97128 2.17508 2.13682 2.02110 1.94207 1.85830 1.93486 1.92054 1.88874 1.91958 -0.00394 -3.13907 3.12947 -0.00566 0.00614 -3.04106 -3.12779 0.10819 -0.00003 -3.13861 3.13494 -0.00364 0.00158 -3.13754 3.14016 0.00104 0.00071 3.13915 3.13990 -0.00485 -0.00452 3.04307 3.14002 -0.09557 -0.33818 -2.80123 1.55417 2.90025 0.43720 -1.49058 3.11758 -0.01058 0.04541 -3.08275 -2.63301 -0.06704 1.83292 0.58773 -3.12948 -1.22953 -3.12332 0.00715 -0.04259 3.08788 2.63527 0.06595 -1.81136 -0.57554 3.13833 1.26101 -0.00196 -3.13288 3.12674 -0.00417 0.93419 -1.10829 3.04908 3.12665 1.08416 -1.04165 -1.25807 2.98263 0.85681 1.50320 -1.48863 -2.96526 0.32610 -0.32193 2.96943 -0.12797 3.01714 -3.12945 0.01567 3.07197 -0.07306 1.03635 3.12910 -1.06656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000329 0.000065 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.380452e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 21 21 24 24 26 26 27 29 29 29 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 27 28 29 30 31 32 1.3788 1.3662 1.0886 1.3989 1.0907 1.3992 1.0905 1.3783 1.0907 1.3667 1.0888 1.4976 1.3513 1.0935 1.5842 1.351 1.0924 1.5833 1.4819 1.0942 1.0941 2.1669 1.0937 1.0941 1.3747 1.0911 1.4645 1.3496 1.2094 1.4119 1.1 1.0966 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 20 20 20 22 22 23 21 21 25 24 24 27 26 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 26 26 26 27 29 29 29 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 22 23 24 23 24 24 25 26 26 27 28 28 29 30 31 32 31 32 32 122.0674 122.3743 115.5567 120.0036 118.77 121.2253 117.7969 121.1016 121.1013 120.0131 121.2198 118.767 122.0596 122.4297 115.5105 118.0586 121.0582 120.6588 122.2468 105.5043 132.0971 122.3313 105.5499 132.0025 112.2004 125.6402 122.1548 112.1886 125.6501 122.1581 123.3107 122.8545 94.4555 104.3952 102.7474 104.5071 93.9071 94.2232 106.553 116.5574 118.3992 118.8664 121.4136 123.8299 114.2571 112.9461 124.6231 122.4304 115.8005 111.2723 106.4725 110.8597 110.0387 108.2165 109.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 20 20 22 22 23 23 21 21 25 25 24 28 26 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 26 26 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 27 27 29 29 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 27 28 27 28 29 29 30 31 -0.226 -179.8556 179.3051 -0.3245 0.3529 -174.2392 -179.2081 6.1998 -0.0021 -179.8293 179.6182 -0.209 0.0912 -179.767 179.9185 0.0603 0.0411 179.8608 179.9028 -0.2776 -0.2598 174.3549 179.9089 -5.4764 -19.3773 -160.5019 89.0462 166.1709 25.0463 -85.4056 178.6226 -0.6075 2.6009 -176.6292 -150.8606 -3.8395 105.0183 33.675 -179.3039 -70.446 -178.9524 0.41 -2.439 176.9234 150.9901 3.7769 -103.7841 -32.9751 179.8117 72.2507 -0.1125 -179.5005 179.1484 -0.2395 53.527 -63.4994 174.7004 179.1458 62.1195 -59.6807 -72.0809 170.8927 49.0925 86.1255 -85.2959 -169.8988 18.6798 -18.4451 170.1335 -7.3284 172.8743 -179.302 0.9008 176.0116 -4.186 59.385 179.2902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0245614832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:2.8125,.6811,-.5731;4.0048,.008,-.7361;4.2055,-1.2229,-.1024;3.1657,-1.7281,.686;1.9916,-1.018,.8162;1.7973,.1831,.1936;5.1423,-1.7692,-.2167;2.6194,1.6459,-1.039;4.78,.4565,-1.3586;3.2637,-2.6806,1.2081;1.157,-1.3749,1.4174;.2481,2.3815,-.1597;-.5725,.6249,1.4229;-.7882,2.8148,.5915;.7187,3.0088,-.9219;-1.2731,1.7751,1.5295;-.8016,-.2568,2.0257;-1.2489,3.8054,.5314;-2.1123,1.9498,2.2094;.4668,.8679,.2534;-.3545,-.2123,-1.4359;-.1202,-1.1951,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0359,1.1979;-3.6817,-1.4706,1.502; 0.000000 1.378833 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3.433842 3.686091 3.490614 4.562077 4.588295 2.166852 0.000000 3.509632 4.305963 4.421352 3.739148 2.802062 2.653627 5.353841 3.946707 5.182259 4.313772 2.754942 3.696262 3.077332 4.371786 4.287737 4.078729 3.256199 5.355065 4.926312 2.492859 1.093681 0.000000 2.952726 3.910778 4.579845 4.428475 3.596518 2.748316 5.517819 2.901500 4.493965 5.289920 3.979952 2.957265 3.719381 3.961770 3.087834 4.326038 4.360462 4.775840 5.311782 2.498281 1.094073 1.860939 0.000000 4.618404 5.737101 6.207482 5.649415 4.510862 3.877958 7.205670 4.571049 6.463836 6.321917 4.367952 3.244221 3.189581 3.515165 3.771512 3.486709 3.688395 4.212358 4.172540 2.877923 1.374720 2.125128 2.130508 0.000000 5.035184 6.218815 6.878041 6.468247 5.333203 4.493063 7.880769 4.750475 6.820442 7.226556 5.289027 3.230219 3.804116 3.420874 3.529187 3.755347 4.472438 3.870593 4.392311 3.387833 2.155004 3.102574 2.490233 1.091126 0.000000 5.692288 6.779660 7.035712 6.229037 5.039006 4.703487 8.025006 5.785672 7.616987 6.713346 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6.607994 4.954418 6.328764 7.458049 5.361446 4.485521 6.969777 5.330564 5.753757 4.741313 4.434920 5.773467 4.027908 4.741294 2.647814 2.081007 2.592872 1.100042 0.000000 6.998803 7.742949 7.397030 6.174603 5.256444 5.739420 8.211924 7.536897 8.769521 6.121076 4.340406 6.385214 4.315731 6.231914 7.331138 5.072717 3.548510 7.057033 5.140027 5.207055 4.595882 3.966198 5.655969 4.363772 5.314544 3.236485 2.018447 3.696002 1.096606 1.799815 0.000000 7.149181 8.141097 8.052523 6.900680 5.732512 5.870827 8.994796 7.474822 9.137681 7.056149 4.840375 5.748301 3.750289 5.250292 6.730748 4.041829 3.168959 5.890393 3.829162 4.923203 4.613507 4.371058 5.700943 3.987345 4.706048 2.654176 2.076536 2.661345 1.100755 1.782923 1.799795 0.000000 C13H15BNO2(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 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:2.8125,.6811,-.5731;4.0048,.008,-.7361;4.2055,-1.2229,-.1024;3.1657,-1.7281,.686;1.9916,-1.018,.8162;1.7973,.1831,.1936;5.1423,-1.7692,-.2167;2.6194,1.6459,-1.039;4.78,.4565,-1.3586;3.2637,-2.6806,1.2081;1.157,-1.3749,1.4174;.2481,2.3815,-.1597;-.5725,.6249,1.4229;-.7882,2.8148,.5915;.7187,3.0088,-.9219;-1.2731,1.7751,1.5295;-.8016,-.2568,2.0257;-1.2489,3.8054,.5314;-2.1123,1.9498,2.2094;.4668,.8679,.2534;-.3545,-.2123,-1.4359;-.1202,-1.1951,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0359,1.1979;-3.6817,-1.4706,1.502; 0.7932671 0.3070275 0.2649814 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= 330 329 329 330 330 MxSgAt= 32 MxSgA2= 32. 1 open 1 0 1 -733.385163010054 -733.488903233078 -0.103740223024 -733.595042335797 -0.106139102719 -733.613326550539 -0.018284214742 -733.617677641113 -0.004351090573 -733.618187105146 -0.000509464033 -733.618584391686 -0.000397286540 -733.618734026439 -0.000149634753 -733.618805833901 -0.000071807462 -733.618818390528 -0.000012556627 -733.618824098190 -0.000005707662 -733.618826508440 -0.000002410250 -733.618829010530 -0.000002502091 -733.618831322557 -0.000002312027 -733.618832444804 -0.000001122247 -733.618832560258 -0.000000115454 -733.618832622429 -0.000000062171 -733.618832630686 -0.000000008257 -733.618832634145 -0.000000003458 -733.618832635453 -0.000000001309 -733.618832636100 -0.000000000647 -733.618832636164 -0.000000000063 -733.618832636176 -0.000000000013 -733.618832636181 -0.000000000005 -733.618832636 24 0.8075 7.259031369757e+02 -3.984869462944e+03 1.385019746641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145497946 LenY= 3145388605 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8075 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9628 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 3.09D-14 1.01D-09 XBig12= 1.98D-01 1.22D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.09D-14 1.01D-09 XBig12= 3.07D-02 3.78D-02. 93 vectors produced by pass 2 Test12= 3.09D-14 1.01D-09 XBig12= 8.37D-04 6.24D-03. 93 vectors produced by pass 3 Test12= 3.09D-14 1.01D-09 XBig12= 1.54D-05 8.08D-04. 93 vectors produced by pass 4 Test12= 3.09D-14 1.01D-09 XBig12= 2.18D-07 6.26D-05. 93 vectors produced by pass 5 Test12= 3.09D-14 1.01D-09 XBig12= 2.29D-09 5.47D-06. 93 vectors produced by pass 6 Test12= 3.09D-14 1.01D-09 XBig12= 2.37D-11 4.60D-07. 71 vectors produced by pass 7 Test12= 3.09D-14 1.01D-09 XBig12= 2.02D-13 3.69D-08. 18 vectors produced by pass 8 Test12= 3.09D-14 1.01D-09 XBig12= 1.55D-15 3.41D-09. 4 vectors produced by pass 9 Test12= 3.09D-14 1.01D-09 XBig12= 8.13D-16 1.86D-09. 3 vectors produced by pass 10 Test12= 3.09D-14 1.01D-09 XBig12= 2.06D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 747 with 99 vectors. 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0.63774 0.63942 0.66198 0.67404 0.69998 0.70824 0.71076 0.71525 0.72831 0.73297 0.73794 0.74087 0.74821 0.74991 0.75377 0.76646 0.76978 0.77206 0.77347 0.78135 0.78417 0.79012 0.79549 0.80914 0.81546 0.82480 0.83185 0.84002 0.84682 0.85369 0.86442 0.89396 0.89422 0.89830 0.90537 0.93289 0.94171 0.96275 0.98119 0.98906 1.02521 1.03647 1.05506 1.06727 1.08654 1.10007 1.12080 1.14588 1.16151 1.17022 1.18568 1.19979 1.22381 1.23533 1.25418 1.27888 1.28185 1.28243 1.30681 1.32122 1.32720 1.35009 1.35459 1.37114 1.38550 1.39329 1.40431 1.40843 1.41572 1.43326 1.45162 1.46371 1.49302 1.50355 1.56595 1.59230 1.60500 1.61000 1.62165 1.64950 1.69663 1.70639 1.71417 1.73967 1.75351 1.75687 1.76948 1.77538 1.78720 1.79889 1.80943 1.81711 1.82048 1.82406 1.83056 1.83662 1.85187 1.85899 1.87252 1.87921 1.88807 1.90095 1.92236 1.92434 1.94000 1.94730 1.96217 1.97893 1.98556 1.99025 1.99471 2.00877 2.01292 2.02420 2.03550 2.03917 2.05694 2.06177 2.07401 2.07715 2.08148 2.08864 2.14205 2.15231 2.15770 2.17527 2.18703 2.19635 2.20564 2.24727 2.25767 2.27351 2.27789 2.30716 2.33621 2.33822 2.34356 2.36478 2.38224 2.39739 2.39853 2.40929 2.43846 2.45519 2.46268 2.49496 2.49764 2.51445 2.53616 2.54720 2.60002 2.60375 2.60804 2.64807 2.65659 2.71083 2.71747 2.73019 2.74990 2.75599 2.77631 2.78153 2.78254 2.80872 2.81483 2.81986 2.82725 2.83155 2.89095 2.90283 2.91663 2.93155 2.97561 2.98025 3.01173 3.02110 3.05453 3.06735 3.09896 3.14272 3.16379 3.16747 3.21315 3.29288 3.31326 3.32883 3.34009 3.39929 3.52618 3.57297 3.71718 3.74819 3.79193 2-A. 2.50178928e+00 -1.10859198e+00 1.09085666e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3589 -2.8178 0.2773 6.9608 -95.4309 -93.9337 -99.0288 0.1254 -9.2960 -7.6824 0.7002 2.1974 -2.8976 0.1254 -9.2960 -7.6824 106.9162 -29.1486 -5.7069 -10.8805 -37.6721 7.5704 -10.2018 -7.2041 3.7652 -8.5982 -3752.5255 -1291.9952 -655.1777 22.7575 -174.9386 1.0540 -45.8595 -7.5988 -29.3977 -750.7887 -731.8810 -322.9292 -39.0935 -8.0837 9.1636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -733.6188326 0.807467 0. 0.751991 7.648E-9 2.969E-6 0.5206028,1.6337276,-2.1543304,0.0932644,-6.9113798,-5.7117067 C01 [X(C13H15B1N1O2)] 2.5017893 -1.1085919 0.1090857 0.|0.|0.|0.|0.|0. 0.000005953 0.000002402 -0.000003728 -0.000001787 0.000000945 0.000002214 0.000004337 -0.000000952 0.000000479 -0.000005588 0.000001161 0.000003621 0.000003505 -0.000007867 0.000004090 -0.000008863 0.000002545 0.000003288 -0.000000178 0.000000023 0.000002816 0.000000388 -0.000000152 0.000000012 0.000000638 -0.000000498 0.000001688 -0.000000654 0.000000081 0.000002218 -0.000000225 -0.000000216 0.000000517 -0.000000729 -0.000000457 -0.000001045 -0.000000210 0.000000477 0.000000603 0.000001012 0.000000156 -0.000002289 0.000001196 -0.000000005 0.000000333 -0.000000520 -0.000000086 -0.000001396 -0.000000702 0.000001200 -0.000000069 -0.000000153 0.000000200 -0.000001875 -0.000001226 0.000000565 -0.000001448 0.000002121 0.000003735 0.000002061 0.000012653 -0.000007286 -0.000004312 0.000001274 0.000000707 -0.000000195 0.000000980 -0.000000672 0.000001383 -0.000010220 0.000004979 -0.000002810 0.000000733 -0.000000966 -0.000001783 -0.000006153 -0.000003186 0.000001100 -0.000000279 0.000002603 -0.000000810 0.000004723 -0.000000118 -0.000001430 -0.000001124 -0.000001146 -0.000000338 -0.000000013 0.000000310 -0.000001228 -0.000000744 0.000000617 -0.000000539 -0.000000143 0.000000900 -0.000001128 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:2.8125,.6811,-.5731;4.0048,.008,-.7361;4.2055,-1.2229,-.1024;3.1657,-1.7281,.686;1.9916,-1.018,.8162;1.7973,.1831,.1936;5.1423,-1.7692,-.2167;2.6194,1.6459,-1.039;4.78,.4565,-1.3586;3.2637,-2.6806,1.2081;1.157,-1.3749,1.4174;.2481,2.3815,-.1597;-.5725,.6249,1.4229;-.7882,2.8148,.5915;.7187,3.0088,-.9219;-1.2731,1.7751,1.5295;-.8016,-.2568,2.0257;-1.2489,3.8054,.5314;-2.1123,1.9498,2.2094;.4668,.8679,.2534;-.3545,-.2123,-1.4359;-.1202,-1.1951,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0359,1.1979;-3.6817,-1.4706,1.502; Gaussian 16 GINC-BERON02 GRUFOR coments ES64L-G16RevC.01 90 C1[X(C13H15BNO2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:2.8125,.6811,-.5731;4.0048,.008,-.7361;4.2055,-1.2229,-.1024;3.1657,-1.7281,.686;1.9916,-1.018,.8162;1.7973,.1831,.1936;5.1423,-1.7692,-.2167;2.6194,1.6459,-1.039;4.78,.4565,-1.3586;3.2637,-2.6806,1.2081;1.157,-1.3749,1.4174;.2481,2.3815,-.1597;-.5725,.6249,1.4229;-.7882,2.8148,.5915;.7187,3.0088,-.9219;-1.2731,1.7751,1.5295;-.8016,-.2568,2.0257;-1.2489,3.8054,.5314;-2.1123,1.9498,2.2094;.4668,.8679,.2534;-.3545,-.2123,-1.4359;-.1202,-1.1951,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0359,1.1979;-3.6817,-1.4706,1.502; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "26_COOMe_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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 21 21 24 24 26 26 27 29 29 29 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 27 28 29 30 31 32 1.3788 1.3662 1.0886 1.3989 1.0907 1.3992 1.0905 1.3783 1.0907 1.3667 1.0888 1.4976 1.3513 1.0935 1.5842 1.351 1.0924 1.5833 1.4819 1.0942 1.0941 2.1669 1.0937 1.0941 1.3747 1.0911 1.4645 1.3496 1.2094 1.4119 1.1 1.0966 1.1008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 20 20 20 22 22 23 21 21 25 24 24 27 26 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 26 26 26 27 29 29 29 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 22 23 24 23 24 24 25 26 26 27 28 28 29 30 31 32 31 32 32 122.0674 122.3743 115.5567 120.0036 118.77 121.2253 117.7969 121.1016 121.1013 120.0131 121.2198 118.767 122.0596 122.4297 115.5105 118.0586 121.0582 120.6588 122.2468 105.5043 132.0971 122.3313 105.5499 132.0025 112.2004 125.6402 122.1548 112.1886 125.6501 122.1581 123.3107 122.8545 94.4555 104.3952 102.7474 104.5071 93.9071 94.2232 106.553 116.5574 118.3992 118.8664 121.4136 123.8299 114.2571 112.9461 124.6231 122.4304 115.8005 111.2723 106.4725 110.8597 110.0387 108.2165 109.9836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 20 20 22 22 23 23 21 21 25 25 24 28 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 26 26 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 27 27 29 29 29 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 27 28 27 28 29 29 30 31 32 -0.226 -179.8556 179.3051 -0.3245 0.3529 -174.2392 -179.2081 6.1998 -0.0021 -179.8293 179.6182 -0.209 0.0912 -179.767 179.9185 0.0603 0.0411 179.8608 179.9028 -0.2776 -0.2598 174.3549 179.9089 -5.4764 -19.3773 -160.5019 89.0462 166.1709 25.0463 -85.4056 178.6226 -0.6075 2.6009 -176.6292 -150.8606 -3.8395 105.0183 33.675 -179.3039 -70.446 -178.9524 0.41 -2.439 176.9234 150.9901 3.7769 -103.7841 -32.9751 179.8117 72.2507 -0.1125 -179.5005 179.1484 -0.2395 53.527 -63.4994 174.7004 179.1458 62.1195 -59.6807 -72.0809 170.8927 49.0925 86.1255 -85.2959 -169.8988 18.6798 -18.4451 170.1335 -7.3284 172.8743 -179.302 0.9008 176.0116 -4.186 59.385 179.2902 -61.1026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04319 0.00078 0.00291 0.00344 0.00723 0.00758 0.00893 0.01187 0.01414 0.01491 0.01534 0.01641 0.01690 0.01725 0.02030 0.02224 0.02250 0.02373 0.02451 0.02703 0.02837 0.02853 0.03112 0.03270 0.03532 0.04420 0.04851 0.05371 0.06430 0.06819 0.07267 0.08190 0.08266 0.08458 0.08996 0.09292 0.10493 0.10777 0.11233 0.11306 0.11467 0.11952 0.12332 0.12562 0.13063 0.13307 0.14673 0.17569 0.18203 0.18661 0.19002 0.19133 0.20058 0.20183 0.20848 0.21333 0.21614 0.23058 0.25836 0.25997 0.27929 0.30113 0.30887 0.34265 0.34469 0.35283 0.35789 0.35954 0.35974 0.36068 0.36200 0.36404 0.36834 0.36882 0.36962 0.37028 0.37696 0.37769 0.40208 0.40731 0.42848 0.44282 0.45066 0.47645 0.48491 0.50279 0.51267 0.54480 0.56747 0.90034 R22 D68 D69 R12 D67 1 0.77689 0.18732 0.17998 -0.17936 -0.17423 D66 R25 D38 A37 D48 Angle between quadratic step and forces= 78.80 degrees. 1 2 0.00006467 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.60562 2.58170 2.05724 2.64345 2.06112 2.64420 2.06071 2.60462 2.06105 2.58276 2.05748 2.83000 2.55356 2.06649 2.99363 2.55302 2.06436 2.99202 2.80042 2.06768 2.06746 4.09476 2.06676 2.06750 2.59785 2.06193 2.76747 2.55036 2.28545 2.66814 2.07878 2.07229 2.08013 2.13048 2.13583 2.01685 2.09446 2.07293 2.11578 2.05594 2.11362 2.11362 2.09462 2.11568 2.07287 2.13034 2.13680 2.01604 2.06051 2.11286 2.10589 2.13361 1.84140 2.30553 2.13508 1.84219 2.30388 1.95827 2.19284 2.13200 1.95806 2.19301 2.13206 2.15218 2.14422 1.64856 1.82204 1.79328 1.82399 1.63899 1.64450 1.85970 2.03431 2.06646 2.07461 2.11907 2.16124 1.99416 1.97128 2.17508 2.13681 2.02110 1.94207 1.85830 1.93487 1.92054 1.88873 1.91958 -0.00395 -3.13907 3.12946 -0.00566 0.00616 -3.04105 -3.12777 0.10821 -0.00004 -3.13861 3.13493 -0.00365 0.00159 -3.13753 3.14017 0.00105 0.00072 3.13916 3.13990 -0.00484 -0.00453 3.04307 3.14000 -0.09558 -0.33820 -2.80129 1.55415 2.90023 0.43714 -1.49061 3.11755 -0.01060 0.04539 -3.08276 -2.63301 -0.06701 1.83292 0.58774 -3.12944 -1.22952 -3.12331 0.00716 -0.04257 3.08790 2.63527 0.06592 -1.81137 -0.57552 3.13831 1.26101 -0.00196 -3.13287 3.12673 -0.00418 0.93422 -1.10827 3.04910 3.12668 1.08419 -1.04162 -1.25805 2.98264 0.85683 1.50317 -1.48869 -2.96529 0.32602 -0.32193 2.96939 -0.12791 3.01723 -3.12941 0.01572 3.07198 -0.07306 1.03646 3.12920 -1.06644 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-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 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00005 0.00003 0.00002 0.00006 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00006 0.00004 0.00007 -0.00000 0.00004 -0.00007 -0.00009 -0.00003 -0.00005 -0.00001 0.00000 -0.00011 -0.00011 -0.00011 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 -0.00000 0.00004 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 -0.00001 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 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00005 0.00003 0.00002 0.00006 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00006 0.00004 0.00007 -0.00000 0.00004 -0.00007 -0.00009 -0.00003 -0.00005 -0.00001 0.00000 -0.00011 -0.00011 -0.00011 2.60562 2.58170 2.05724 2.64345 2.06112 2.64420 2.06071 2.60461 2.06105 2.58277 2.05748 2.83001 2.55355 2.06649 2.99363 2.55302 2.06436 2.99203 2.80042 2.06768 2.06746 4.09470 2.06676 2.06750 2.59789 2.06193 2.76747 2.55035 2.28544 2.66814 2.07878 2.07229 2.08013 2.13048 2.13584 2.01684 2.09446 2.07293 2.11578 2.05594 2.11362 2.11362 2.09463 2.11568 2.07287 2.13034 2.13680 2.01604 2.06051 2.11285 2.10591 2.13361 1.84140 2.30553 2.13508 1.84219 2.30388 1.95827 2.19284 2.13200 1.95806 2.19301 2.13206 2.15217 2.14420 1.64856 1.82204 1.79329 1.82402 1.63900 1.64453 1.85969 2.03430 2.06646 2.07460 2.11906 2.16124 1.99416 1.97128 2.17508 2.13682 2.02110 1.94207 1.85830 1.93486 1.92054 1.88874 1.91957 -0.00394 -3.13907 3.12947 -0.00566 0.00614 -3.04106 -3.12779 0.10819 -0.00003 -3.13861 3.13494 -0.00364 0.00158 -3.13754 3.14016 0.00104 0.00071 3.13915 3.13990 -0.00485 -0.00452 3.04307 3.14002 -0.09557 -0.33818 -2.80123 1.55417 2.90025 0.43720 -1.49058 3.11758 -0.01058 0.04541 -3.08275 -2.63301 -0.06704 1.83292 0.58773 -3.12948 -1.22953 -3.12332 0.00715 -0.04259 3.08788 2.63527 0.06595 -1.81136 -0.57554 3.13833 1.26101 -0.00196 -3.13288 3.12674 -0.00417 0.93419 -1.10830 3.04907 3.12665 1.08416 -1.04165 -1.25807 2.98262 0.85681 1.50320 -1.48863 -2.96526 0.32610 -0.32193 2.96943 -0.12797 3.01714 -3.12944 0.01567 3.07197 -0.07306 1.03635 3.12910 -1.06656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000335 0.000065 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.402114e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 21 21 24 24 26 26 27 29 29 29 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 27 28 29 30 31 32 1.3788 1.3662 1.0886 1.3989 1.0907 1.3992 1.0905 1.3783 1.0907 1.3667 1.0888 1.4976 1.3513 1.0935 1.5842 1.351 1.0924 1.5833 1.4819 1.0942 1.0941 2.1669 1.0937 1.0941 1.3747 1.0911 1.4645 1.3496 1.2094 1.4119 1.1 1.0966 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 20 20 20 22 22 23 21 21 25 24 24 27 26 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 26 26 26 27 29 29 29 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 22 23 24 23 24 24 25 26 26 27 28 28 29 30 31 32 31 32 32 122.0674 122.3743 115.5567 120.0036 118.77 121.2253 117.7969 121.1016 121.1013 120.0131 121.2198 118.767 122.0596 122.4297 115.5105 118.0586 121.0582 120.6588 122.2468 105.5043 132.0971 122.3313 105.5499 132.0025 112.2004 125.6402 122.1548 112.1886 125.6501 122.1581 123.3107 122.8545 94.4555 104.3952 102.7474 104.5071 93.9071 94.2232 106.553 116.5574 118.3992 118.8664 121.4136 123.8299 114.2571 112.9461 124.6231 122.4304 115.8005 111.2723 106.4725 110.8597 110.0387 108.2165 109.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 20 20 22 22 23 23 21 21 25 25 24 28 26 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 26 26 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 27 27 29 29 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 27 28 27 28 29 29 30 31 -0.226 -179.8556 179.3051 -0.3245 0.3529 -174.2392 -179.2081 6.1998 -0.0021 -179.8293 179.6182 -0.209 0.0912 -179.767 179.9185 0.0603 0.0411 179.8608 179.9028 -0.2776 -0.2598 174.3549 179.9089 -5.4764 -19.3773 -160.5019 89.0462 166.1709 25.0463 -85.4056 178.6226 -0.6075 2.6009 -176.6292 -150.8606 -3.8395 105.0183 33.675 -179.3039 -70.446 -178.9524 0.41 -2.439 176.9234 150.9901 3.7769 -103.7841 -32.9751 179.8117 72.2507 -0.1125 -179.5005 179.1484 -0.2395 53.527 -63.4994 174.7004 179.1458 62.1195 -59.6807 -72.0809 170.8927 49.0925 86.1255 -85.2959 -169.8988 18.6798 -18.4451 170.1335 -7.3284 172.8743 -179.302 0.9008 176.0116 -4.186 59.385 179.2902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 330 A 313 A 313 530 330 61 60 1140.3523081743 32 32 32 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 -0.0245614832 0.000000 1.378833 0.000000 2.405613 1.398855 0.000000 2.741219 2.395885 1.399249 0.000000 2.343284 2.741367 2.405613 1.378304 0.000000 1.366174 2.401628 2.804179 2.401567 1.366740 0.000000 3.399808 2.172991 1.090483 2.173343 3.399704 3.894662 0.000000 1.088643 2.166518 3.409183 3.828539 3.306369 2.082021 4.324776 0.000000 2.130360 1.090698 2.174468 3.399791 3.831307 3.373469 2.527578 2.486968 0.000000 3.831128 3.399666 2.174735 1.090662 2.129824 3.373475 2.527855 4.917651 4.327660 0.000000 3.306074 3.828820 3.409710 2.166715 1.088774 2.082105 4.325318 4.159060 4.917963 2.487334 0.000000 3.104613 4.480932 5.353099 5.110433 3.943197 2.712565 6.417525 2.633911 5.067681 6.048962 4.174216 0.000000 3.930045 5.098332 5.345023 4.478109 3.105085 2.705973 6.409223 4.158282 6.034388 5.068387 2.643914 2.502712 0.000000 4.344462 5.710848 6.459195 6.023322 4.740066 3.710704 7.539030 3.954344 6.353715 6.855500 4.692522 1.351283 2.352333 0.000000 3.150207 4.453964 5.543998 5.568748 4.566832 3.223688 6.549368 2.341776 4.816558 6.586582 4.988084 1.093540 3.584385 2.144454 0.000000 4.723373 6.009318 6.454887 5.717237 4.355270 3.707662 7.534471 4.665377 6.835209 6.367021 3.980001 2.352726 1.350999 1.481919 3.390971 0.000000 4.549241 5.549704 5.525661 4.438369 3.137572 3.210104 6.530360 4.971538 6.566339 4.803108 2.335871 3.583121 1.092411 3.390006 4.654433 2.144100 0.000000 5.241825 6.605208 7.445524 7.080449 5.817861 4.745011 8.513718 4.700407 7.150911 7.930350 5.780093 2.178587 3.371673 1.094171 2.572591 2.262568 4.351447 0.000000 5.797039 7.061532 7.438027 6.610976 5.252692 4.740240 8.505622 5.747462 7.903428 7.165510 4.729623 3.371984 2.178319 2.262503 4.352078 1.094051 2.573119 2.646565 0.000000 2.494031 3.773008 4.298267 3.769621 2.489601 1.497570 5.388397 2.628516 4.622890 4.617972 2.619409 1.584160 1.583310 2.340933 2.455215 2.340711 2.452557 3.413260 3.412965 0.000000 3.401871 4.420624 4.857266 4.380861 3.350414 2.728029 5.841697 3.529115 5.178494 5.116135 3.431815 2.952907 2.986796 3.669016 3.433842 3.686091 3.490614 4.562077 4.588295 2.166852 0.000000 3.509632 4.305963 4.421352 3.739148 2.802062 2.653627 5.353841 3.946707 5.182259 4.313772 2.754942 3.696262 3.077332 4.371786 4.287737 4.078729 3.256199 5.355065 4.926312 2.492859 1.093681 0.000000 2.952726 3.910778 4.579845 4.428475 3.596518 2.748316 5.517819 2.901500 4.493965 5.289920 3.979952 2.957265 3.719381 3.961770 3.087834 4.326038 4.360462 4.775840 5.311782 2.498281 1.094073 1.860939 0.000000 4.618404 5.737101 6.207482 5.649415 4.510862 3.877958 7.205670 4.571049 6.463836 6.321917 4.367952 3.244221 3.189581 3.515165 3.771512 3.486709 3.688395 4.212358 4.172540 2.877923 1.374720 2.125128 2.130508 0.000000 5.035184 6.218815 6.878041 6.468247 5.333203 4.493063 7.880769 4.750475 6.820442 7.226556 5.289027 3.230219 3.804116 3.420874 3.529187 3.755347 4.472438 3.870593 4.392311 3.387833 2.155004 3.102574 2.490233 1.091126 0.000000 5.692288 6.779660 7.035712 6.229037 5.039006 4.703487 8.025006 5.785672 7.616987 6.713346 4.577586 4.191636 3.290181 4.070535 4.922862 3.547643 3.425277 4.722657 3.900561 3.641569 2.505240 2.744682 3.476123 1.464480 2.155973 0.000000 5.653089 6.581211 6.567781 5.576085 4.472244 4.512316 7.499634 5.993925 7.521452 5.872762 3.825608 4.726049 3.202214 4.699532 5.570722 3.865334 2.932209 5.516634 4.206574 3.739606 2.762030 2.445422 3.838292 2.346741 3.309820 1.349591 0.000000 6.760037 7.907050 8.213203 7.398750 6.171257 5.784060 9.215863 6.752120 8.719145 7.871400 5.656234 4.863128 4.042353 4.461965 5.561534 3.948810 4.170128 4.880161 4.017177 4.583729 3.613703 3.950328 4.496331 2.370656 2.599951 1.209405 2.243809 0.000000 6.895687 7.789971 7.639761 6.510520 5.445271 5.666597 8.533950 7.285466 8.776232 6.630426 4.608326 5.857242 3.987077 5.597133 6.777511 4.520652 3.425555 6.330620 4.544164 4.885616 4.167672 3.781389 5.248619 3.644371 4.486759 2.339577 1.411919 2.625977 0.000000 7.731024 8.622224 8.503922 7.424896 6.400738 6.568257 9.376358 8.064846 9.570184 7.541101 5.619564 6.607994 4.954418 6.328764 7.458049 5.361446 4.485521 6.969777 5.330564 5.753757 4.741313 4.434920 5.773467 4.027908 4.741294 2.647814 2.081007 2.592872 1.100042 0.000000 6.998803 7.742949 7.397030 6.174603 5.256444 5.739420 8.211924 7.536897 8.769521 6.121076 4.340406 6.385214 4.315731 6.231914 7.331138 5.072717 3.548510 7.057033 5.140027 5.207055 4.595882 3.966198 5.655969 4.363772 5.314544 3.236485 2.018447 3.696002 1.096606 1.799815 0.000000 7.149181 8.141097 8.052523 6.900680 5.732512 5.870827 8.994796 7.474822 9.137681 7.056149 4.840375 5.748301 3.750289 5.250292 6.730748 4.041829 3.168959 5.890393 3.829162 4.923203 4.613507 4.371058 5.700943 3.987345 4.706048 2.654176 2.076536 2.661345 1.100755 1.782923 1.799795 0.000000 C13H15BNO2(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 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:2.8125,.6811,-.5731;4.0048,.008,-.7361;4.2055,-1.2229,-.1024;3.1657,-1.7281,.686;1.9916,-1.018,.8162;1.7973,.1831,.1936;5.1423,-1.7692,-.2167;2.6194,1.6459,-1.039;4.78,.4565,-1.3586;3.2637,-2.6806,1.2081;1.157,-1.3749,1.4174;.2481,2.3815,-.1597;-.5725,.6249,1.4229;-.7882,2.8148,.5915;.7187,3.0088,-.9219;-1.2731,1.7751,1.5295;-.8016,-.2568,2.0257;-1.2489,3.8054,.5314;-2.1123,1.9498,2.2094;.4668,.8679,.2534;-.3545,-.2123,-1.4359;-.1202,-1.1951,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0359,1.1979;-3.6817,-1.4706,1.502; 0.7932671 0.3070275 0.2649814 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= 330 329 329 330 330 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -733.618832636184 -733.618832636 1 0.8075 7.259031368601e+02 -3.984869461030e+03 1.385019744842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145497946 LenY= 3145388605 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. 0.8075 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9628 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.09D-14 1.01D-09 XBig12= 4.86D+02 1.77D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.09D-14 1.01D-09 XBig12= 5.41D+01 1.58D+00. 96 vectors produced by pass 2 Test12= 3.09D-14 1.01D-09 XBig12= 2.29D+00 2.43D-01. 96 vectors produced by pass 3 Test12= 3.09D-14 1.01D-09 XBig12= 4.91D-02 2.73D-02. 96 vectors produced by pass 4 Test12= 3.09D-14 1.01D-09 XBig12= 5.98D-04 3.00D-03. 96 vectors produced by pass 5 Test12= 3.09D-14 1.01D-09 XBig12= 6.56D-06 3.05D-04. 96 vectors produced by pass 6 Test12= 3.09D-14 1.01D-09 XBig12= 6.95D-08 2.29D-05. 70 vectors produced by pass 7 Test12= 3.09D-14 1.01D-09 XBig12= 6.29D-10 1.95D-06. 17 vectors produced by pass 8 Test12= 3.09D-14 1.01D-09 XBig12= 4.81D-12 1.72D-07. 3 vectors produced by pass 9 Test12= 3.09D-14 1.01D-09 XBig12= 3.47D-14 1.52D-08. 1 vectors produced by pass 10 Test12= 3.09D-14 1.01D-09 XBig12= 3.64D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.90D-15 Solved reduced A of dimension 763 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.663 -59.450 172.546 11.490 -13.492 130.865 309.381 -45.870 190.387 -3.482 -17.872 154.965 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 C C C C C N H H H H H C C C H C H H H B C H H C H C O O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 0.03720 -0.03007 0.04638 -0.03005 0.03666 -0.04081 -0.00382 -0.00296 0.00134 0.00133 -0.00296 -0.01811 -0.01676 0.00699 0.00005 0.00539 -0.00004 -0.00091 -0.00082 0.06296 -0.05996 0.00540 0.00538 0.07458 -0.00608 -0.02688 -0.00258 0.03380 -0.00086 0.00037 0.00001 0.00043 41.81552 -33.80731 52.13571 -33.78380 41.21213 -13.18630 -17.09538 -13.22146 5.99202 5.96075 -13.22133 -20.35975 -18.84098 7.86081 0.20126 6.05565 -0.17891 -4.07838 -3.66143 90.31392 -67.40522 24.11876 24.06589 83.84039 -27.18441 -30.21398 1.56632 -20.48661 -0.96922 1.66305 0.03321 1.92629 14.92082 -12.06329 18.60332 -12.05490 14.70551 -4.70520 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -733.6188326 0.807467 0. 0.751991 3.323E-9 2.975E-6 0.2573006 0.2734066 -733.345426 -733.3444818 -733.4076792 0.5206113,1.633724,-2.1543353,0.0932629,-6.9113804,-5.711709 C01 [X(C13H15B1N1O2)] 2.5017919 -1.1085926 0.1090858 -1.9985872 0.3740102 -0.2828855 -0.4053802 0.1689811 -0.0835127 1.2958618 -0.3092745 0.1680933 0.9443039 -0.1238258 0.0217013 -0.8506924 0.1567453 -0.1553779 0.0818455 -0.1063876 -0.0098639 -1.1895332 0.2083651 -0.1805667 0.6483415 -0.1883977 0.0778803 0.1102893 -0.0430166 -0.0647744 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AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:2.8125,.6811,-.5731;4.0048,.008,-.7361;4.2055,-1.2229,-.1024;3.1657,-1.7281,.686;1.9916,-1.018,.8162;1.7973,.1831,.1936;5.1423,-1.7692,-.2167;2.6194,1.6459,-1.039;4.78,.4565,-1.3586;3.2637,-2.6806,1.2081;1.157,-1.3749,1.4174;.2481,2.3815,-.1597;-.5725,.6249,1.4229;-.7882,2.8148,.5915;.7187,3.0088,-.9219;-1.2731,1.7751,1.5295;-.8016,-.2568,2.0257;-1.2489,3.8054,.5314;-2.1123,1.9498,2.2094;.4668,.8679,.2534;-.3545,-.2123,-1.4359;-.1202,-1.1951,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0359,1.1979;-3.6817,-1.4706,1.502; Gaussian 16 18-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 90 C1[X(C13H15BNO2)] 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 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:2.8125,.6811,-.5731;4.0048,.008,-.7361;4.2055,-1.2229,-.1024;3.1657,-1.7281,.686;1.9916,-1.018,.8162;1.7973,.1831,.1936;5.1423,-1.7692,-.2167;2.6194,1.6459,-1.039;4.78,.4565,-1.3586;3.2637,-2.6806,1.2081;1.157,-1.3749,1.4174;.2481,2.3815,-.1597;-.5725,.6249,1.4229;-.7882,2.8148,.5915;.7187,3.0088,-.9219;-1.2731,1.7751,1.5295;-.8016,-.2568,2.0257;-1.2489,3.8054,.5314;-2.1123,1.9498,2.2094;.4668,.8679,.2534;-.3545,-.2123,-1.4359;-.1202,-1.1951,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0359,1.1979;-3.6817,-1.4706,1.502; chk=26_COOMe_TS.chk Mem=24000MB NProc=24 #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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "26_COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 837 A 737 A 737 1122 837 61 60 1140.3523081743 32 32 32 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 -0.0245614832 0.000000 1.378833 0.000000 2.405613 1.398855 0.000000 2.741219 2.395885 1.399249 0.000000 2.343284 2.741367 2.405613 1.378304 0.000000 1.366174 2.401628 2.804179 2.401567 1.366740 0.000000 3.399808 2.172991 1.090483 2.173343 3.399704 3.894662 0.000000 1.088643 2.166518 3.409183 3.828539 3.306369 2.082021 4.324776 0.000000 2.130360 1.090698 2.174468 3.399791 3.831307 3.373469 2.527578 2.486968 0.000000 3.831128 3.399666 2.174735 1.090662 2.129824 3.373475 2.527855 4.917651 4.327660 0.000000 3.306074 3.828820 3.409710 2.166715 1.088774 2.082105 4.325318 4.159060 4.917963 2.487334 0.000000 3.104613 4.480932 5.353099 5.110433 3.943197 2.712565 6.417525 2.633911 5.067681 6.048962 4.174216 0.000000 3.930045 5.098332 5.345023 4.478109 3.105085 2.705973 6.409223 4.158282 6.034388 5.068387 2.643914 2.502712 0.000000 4.344462 5.710848 6.459195 6.023322 4.740066 3.710704 7.539030 3.954344 6.353715 6.855500 4.692522 1.351283 2.352333 0.000000 3.150207 4.453964 5.543998 5.568748 4.566832 3.223688 6.549368 2.341776 4.816558 6.586582 4.988084 1.093540 3.584385 2.144454 0.000000 4.723373 6.009318 6.454887 5.717237 4.355270 3.707662 7.534471 4.665377 6.835209 6.367021 3.980001 2.352726 1.350999 1.481919 3.390971 0.000000 4.549241 5.549704 5.525661 4.438369 3.137572 3.210104 6.530360 4.971538 6.566339 4.803108 2.335871 3.583121 1.092411 3.390006 4.654433 2.144100 0.000000 5.241825 6.605208 7.445524 7.080449 5.817861 4.745011 8.513718 4.700407 7.150911 7.930350 5.780093 2.178587 3.371673 1.094171 2.572591 2.262568 4.351447 0.000000 5.797039 7.061532 7.438027 6.610976 5.252692 4.740240 8.505622 5.747462 7.903428 7.165510 4.729623 3.371984 2.178319 2.262503 4.352078 1.094051 2.573119 2.646565 0.000000 2.494031 3.773008 4.298267 3.769621 2.489601 1.497570 5.388397 2.628516 4.622890 4.617972 2.619409 1.584160 1.583310 2.340933 2.455215 2.340711 2.452557 3.413260 3.412965 0.000000 3.401871 4.420624 4.857266 4.380861 3.350414 2.728029 5.841697 3.529115 5.178494 5.116135 3.431815 2.952907 2.986796 3.669016 3.433842 3.686091 3.490614 4.562077 4.588295 2.166852 0.000000 3.509632 4.305963 4.421352 3.739148 2.802062 2.653627 5.353841 3.946707 5.182259 4.313772 2.754942 3.696262 3.077332 4.371786 4.287737 4.078729 3.256199 5.355065 4.926312 2.492859 1.093681 0.000000 2.952726 3.910778 4.579845 4.428475 3.596518 2.748316 5.517819 2.901500 4.493965 5.289920 3.979952 2.957265 3.719381 3.961770 3.087834 4.326038 4.360462 4.775840 5.311782 2.498281 1.094073 1.860939 0.000000 4.618404 5.737101 6.207482 5.649415 4.510862 3.877958 7.205670 4.571049 6.463836 6.321917 4.367952 3.244221 3.189581 3.515165 3.771512 3.486709 3.688395 4.212358 4.172540 2.877923 1.374720 2.125128 2.130508 0.000000 5.035184 6.218815 6.878041 6.468247 5.333203 4.493063 7.880769 4.750475 6.820442 7.226556 5.289027 3.230219 3.804116 3.420874 3.529187 3.755347 4.472438 3.870593 4.392311 3.387833 2.155004 3.102574 2.490233 1.091126 0.000000 5.692288 6.779660 7.035712 6.229037 5.039006 4.703487 8.025006 5.785672 7.616987 6.713346 4.577586 4.191636 3.290181 4.070535 4.922862 3.547643 3.425277 4.722657 3.900561 3.641569 2.505240 2.744682 3.476123 1.464480 2.155973 0.000000 5.653089 6.581211 6.567781 5.576085 4.472244 4.512316 7.499634 5.993925 7.521452 5.872762 3.825608 4.726049 3.202214 4.699532 5.570722 3.865334 2.932209 5.516634 4.206574 3.739606 2.762030 2.445422 3.838292 2.346741 3.309820 1.349591 0.000000 6.760037 7.907050 8.213203 7.398750 6.171257 5.784060 9.215863 6.752120 8.719145 7.871400 5.656234 4.863128 4.042353 4.461965 5.561534 3.948810 4.170128 4.880161 4.017177 4.583729 3.613703 3.950328 4.496331 2.370656 2.599951 1.209405 2.243809 0.000000 6.895687 7.789971 7.639761 6.510520 5.445271 5.666597 8.533950 7.285466 8.776232 6.630426 4.608326 5.857242 3.987077 5.597133 6.777511 4.520652 3.425555 6.330620 4.544164 4.885616 4.167672 3.781389 5.248619 3.644371 4.486759 2.339577 1.411919 2.625977 0.000000 7.731024 8.622224 8.503922 7.424896 6.400738 6.568257 9.376358 8.064846 9.570184 7.541101 5.619564 6.607994 4.954418 6.328764 7.458049 5.361446 4.485521 6.969777 5.330564 5.753757 4.741313 4.434920 5.773467 4.027908 4.741294 2.647814 2.081007 2.592872 1.100042 0.000000 6.998803 7.742949 7.397030 6.174603 5.256444 5.739420 8.211924 7.536897 8.769521 6.121076 4.340406 6.385214 4.315731 6.231914 7.331138 5.072717 3.548510 7.057033 5.140027 5.207055 4.595882 3.966198 5.655969 4.363772 5.314544 3.236485 2.018447 3.696002 1.096606 1.799815 0.000000 7.149181 8.141097 8.052523 6.900680 5.732512 5.870827 8.994796 7.474822 9.137681 7.056149 4.840375 5.748301 3.750289 5.250292 6.730748 4.041829 3.168959 5.890393 3.829162 4.923203 4.613507 4.371058 5.700943 3.987345 4.706048 2.654176 2.076536 2.661345 1.100755 1.782923 1.799795 0.000000 C13H15BNO2(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 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;/rC:2.8125,.6811,-.5731;4.0048,.008,-.7361;4.2055,-1.2229,-.1024;3.1657,-1.7281,.686;1.9916,-1.018,.8162;1.7973,.1831,.1936;5.1423,-1.7692,-.2167;2.6194,1.6459,-1.039;4.78,.4565,-1.3586;3.2637,-2.6806,1.2081;1.157,-1.3749,1.4174;.2481,2.3815,-.1597;-.5725,.6249,1.4229;-.7882,2.8148,.5915;.7187,3.0088,-.9219;-1.2731,1.7751,1.5295;-.8016,-.2568,2.0257;-1.2489,3.8054,.5314;-2.1123,1.9498,2.2094;.4668,.8679,.2534;-.3545,-.2123,-1.4359;-.1202,-1.1951,-1.017;.364,.1985,-2.1513;-1.6746,.1588,-1.5337;-1.9754,1.0495,-2.0875;-2.7576,-.474,-.7778;-2.3535,-1.5635,-.0915;-3.9017,-.0825,-.758;-3.3297,-2.1702,.7285;-4.199,-2.497,.139;-2.8471,-3.0359,1.1979;-3.6817,-1.4706,1.502; 0.7932671 0.3070275 0.2649814 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= 830 828 830 830 830 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -734.045818139815 -734.228636799954 -0.182818660139 -734.417685713969 -0.189048914015 -734.417922528863 -0.000236814893 -734.417968070153 -0.000045541290 -734.417987841240 -0.000019771087 -734.417989876789 -0.000002035549 -734.417991151753 -0.000001274964 -734.417992148272 -0.000000996519 -734.417992813296 -0.000000665023 -734.417992994247 -0.000000180951 -734.417993061756 -0.000000067509 -734.417993092303 -0.000000030547 -734.417993099975 -0.000000007672 -734.417993101354 -0.000000001379 -734.417993101519 -0.000000000165 -734.417993101571 -0.000000000052 -734.417993102 17 0.8048 7.305123094728e+02 -3.990928925186e+03 1.385670875921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144298844 LenY= 3143597438 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. 0.8048 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 C C C C C N H H H H H C C C H C H H H B C H H C H C O O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 0.01321 -0.01524 0.01616 -0.01525 0.01285 -0.02464 -0.00365 -0.00280 0.00126 0.00125 -0.00280 -0.01261 -0.01231 0.00226 0.00002 0.00183 -0.00004 -0.00091 -0.00083 0.03468 -0.03506 0.00578 0.00576 0.02429 -0.00597 -0.01973 -0.00318 0.01131 -0.00067 0.00042 0.00000 0.00048 14.84776 -17.13134 18.16508 -17.14679 14.44254 -7.96076 -16.30202 -12.52013 5.61971 5.57835 -12.50799 -14.17582 -13.84258 2.53852 0.10070 2.05616 -0.19229 -4.04677 -3.70981 49.74243 -39.41685 25.85341 25.73428 27.30449 -26.70272 -22.18111 1.92988 -6.85687 -0.75701 1.85578 0.00697 2.12823 5.29805 -6.11289 6.48175 -6.11840 5.15346 -2.84060 -5.81697 -4.46749 2.00525 1.99049 -4.46316 -5.05829 -4.93938 0.90581 0.03593 0.73369 -0.06861 -1.44399 -1.32375 17.74934 -14.06491 9.22514 9.18263 9.74292 -9.52820 -7.91477 0.68863 -2.44670 -0.27012 0.66219 0.00249 0.75941 4.95268 -5.71440 6.05922 -5.71955 4.81751 -2.65542 -5.43777 -4.17626 1.87453 1.86074 -4.17222 -4.72855 -4.61739 0.84676 0.03359 0.68586 -0.06414 -1.34986 -1.23746 16.59229 -13.14804 8.62377 8.58403 9.10780 -8.90707 -7.39882 0.64374 -2.28721 -0.25251 0.61902 0.00232 0.70990 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 -0.066336 0.029614 -0.074564 0.033904 -0.060168 -0.007967 0.010974 -0.008080 0.001053 0.004803 0.004319 0.009572 0.006556 0.010475 -0.000846 0.011417 0.000565 -0.001943 0.001404 -0.033642 0.074064 0.009393 0.004354 -0.223044 -0.026773 0.011207 -0.018315 -0.161344 -0.000884 -0.000056 -0.000421 -0.000280 -0.032916 0.017908 -0.046538 0.011373 -0.036491 0.033734 -0.005165 0.008243 0.002009 -0.002683 -0.006330 -0.009586 -0.002673 -0.016556 0.002773 -0.019141 -0.002314 0.005001 -0.003891 -0.021393 -0.001848 -0.007531 -0.001483 0.000987 0.019517 -0.002116 0.004005 0.020889 0.000797 0.001101 0.000707 -0.000494 0.099252 -0.047523 0.121101 -0.045276 0.096659 -0.025767 -0.005809 -0.000162 -0.003062 -0.002119 0.002010 0.000014 -0.003883 0.006081 -0.001927 0.007724 0.001749 -0.003058 0.002487 0.055035 -0.072217 -0.001862 -0.002871 0.222057 0.007256 -0.009090 0.014311 0.140456 0.000087 -0.001045 -0.000287 0.000773 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 0.052850 -0.029801 0.068758 -0.026367 0.055844 -0.031107 -0.012243 -0.001257 -0.004187 -0.001506 0.007664 -0.002398 0.001005 0.014070 0.000083 0.011598 0.001098 -0.001837 0.000009 0.047788 -0.038765 -0.000280 -0.005288 0.081214 -0.007194 0.005666 0.012300 0.085337 0.000931 0.001433 0.000710 0.000733 0.092999 -0.040280 0.122562 -0.045297 0.091863 -0.065684 0.002534 0.005088 0.000632 -0.002736 -0.005957 0.001567 0.010486 0.036231 0.000492 0.029178 -0.001426 0.002097 -0.002651 0.074418 -0.044771 0.000605 0.005763 0.108709 0.012072 -0.002837 0.010800 0.106420 -0.000090 -0.000528 -0.000299 -0.001032 0.120703 -0.056059 0.154886 -0.053765 0.119774 -0.024288 0.009319 -0.006471 -0.001279 0.000043 -0.001716 -0.008569 -0.004234 0.016210 -0.001881 0.013857 -0.001519 0.000757 0.001977 0.087114 -0.098165 0.004862 0.002845 0.334741 -0.012622 -0.005619 0.025887 0.270032 -0.001256 -0.001262 -0.001247 -0.001576 0.845 0.201 -0.4955 -0.3965 0.8573 -0.3284 0.3588 0.4739 0.8041 -0.1083 -0.1036 0.2119 -14.533 -13.901 28.434 -5.186 -4.96 10.146 -4.848 -4.637 9.484 1 C 13 0.3614 0.4764 0.8015 0.6929 0.438 -0.5728 -0.624 0.7623 -0.1718 -0.099 0.0441 0.0549 -13.286 5.914 7.372 -4.741 2.11 2.63 -4.432 1.973 2.459 2 C 13 0.3467 0.7265 -0.5933 0.8589 -0.5001 -0.1106 0.377 0.4712 0.7974 -0.1402 -0.1304 0.2706 -18.814 -17.496 36.309 -6.713 -6.243 12.956 -6.276 -5.836 12.111 3 C 13 0.3681 0.4786 0.7972 -0.0649 0.8685 -0.4914 0.9275 -0.1292 -0.3507 -0.0985 0.0438 0.0547 -13.214 5.873 7.341 -4.715 2.096 2.619 -4.408 1.959 2.449 4 C 13 -0.2868 0.877 -0.3856 0.8837 0.0868 -0.4598 0.3698 0.4727 0.7999 -0.1074 -0.1025 0.2099 -14.414 -13.753 28.167 -5.143 -4.907 10.051 -4.808 -4.587 9.395 5 C 13 0.641 0.2893 0.711 0.2968 0.7608 -0.5771 0.7079 -0.5809 -0.4018 -0.0949 0.04 0.0548 -3.659 1.544 2.115 -1.306 0.551 0.755 -1.22 0.515 0.706 6 N 14 0.3499 0.7251 -0.5932 0.3735 0.4727 0.7982 0.8591 -0.5008 -0.1055 -0.0187 9.0E-4 0.0178 -9.975 0.478 9.497 -3.559 0.171 3.389 -3.327 0.159 3.168 7 H 1 0.8691 -0.107 -0.4829 0.4616 0.5262 0.7141 -0.1777 0.8436 -0.5067 -0.0108 -0.0016 0.0124 -5.737 -0.876 6.613 -2.047 -0.313 2.36 -1.914 -0.292 2.206 8 H 1 0.2383 0.3908 0.8891 0.7187 0.5448 -0.4321 -0.6532 0.742 -0.151 -0.0035 -0.0025 0.006 -1.843 -1.334 3.177 -0.658 -0.476 1.134 -0.615 -0.445 1.06 9 H 1 0.3446 0.6387 0.688 -0.0892 0.7519 -0.6533 0.9345 -0.1638 -0.3161 -0.0035 -0.0025 0.006 -1.841 -1.356 3.197 -0.657 -0.484 1.141 -0.614 -0.452 1.066 10 H 1 -0.4933 0.862 -0.1168 0.4056 0.3467 0.8457 0.7695 0.3698 -0.5207 -0.0105 -0.0015 0.012 -5.593 -0.827 6.42 -1.996 -0.295 2.291 -1.866 -0.276 2.142 11 H 1 0.0533 0.865 0.4989 -0.4063 -0.4376 0.8021 0.9122 -0.2455 0.3281 -0.0147 0.0039 0.0108 -1.969 0.523 1.447 -0.703 0.187 0.516 -0.657 0.174 0.483 12 C 13 -0.4636 0.4008 0.7902 0.2871 0.9117 -0.294 0.8382 -0.0905 0.5377 -0.0122 -0.001 0.0132 -1.635 -0.133 1.768 -0.583 -0.047 0.631 -0.545 -0.044 0.59 13 C 13 -0.5708 -0.3361 0.7492 -0.4468 0.8926 0.0601 0.6889 0.3004 0.6597 -0.0288 -0.0225 0.0513 -3.864 -3.02 6.884 -1.379 -1.078 2.456 -1.289 -1.007 2.296 14 C 13 -0.2544 0.3169 0.9137 0.9669 0.1029 0.2335 -0.02 0.9429 -0.3326 -0.0027 -7.0E-4 0.0034 -1.449 -0.383 1.832 -0.517 -0.137 0.654 -0.483 -0.128 0.611 15 H 1 0.0631 0.8978 -0.4358 0.7164 -0.3448 -0.6065 0.6948 0.2739 0.665 -0.0251 -0.0189 0.0439 -3.362 -2.532 5.893 -1.199 -0.903 2.103 -1.121 -0.844 1.966 16 C 13 -0.1965 0.9487 0.2476 0.8237 0.0228 0.5665 -0.5318 -0.3153 0.786 -0.0029 -4.0E-4 0.0033 -1.567 -0.205 1.773 -0.559 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-BERON02 GRUFOR 2024-06-18T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-734.4179931 S2=0.804833 S2-1=0. S2A=0.751807 RMSD=8.622e-09 Dipole=2.6579731,-1.0866145,0.1231184 Quadrupole=0.2988571,1.9515747,-2.2504318,-0.3960795,-7.2386932,-5.9351886 PG=C01 [X(C13H15B1N1O2)] 0 2.812508 0.68109 -0.573119 0 4.004782 0.007959 -0.736083 0 4.205458 -1.22287 -0.102376 0 3.165687 -1.728101 0.685986 0 1.991585 -1.017993 0.816191 0 1.797333 0.1831 0.1936 0 5.142292 -1.769162 -0.216658 0 2.619398 1.645868 -1.039011 0 4.780007 0.456472 -1.358566 0 3.263666 -2.680622 1.208142 0 1.156953 -1.374935 1.417365 0 0.248075 2.381503 -0.159719 0 -0.572476 0.624896 1.422872 0 -0.788241 2.814798 0.591461 0 0.718676 3.008754 -0.921901 0 -1.273112 1.775083 1.529531 0 -0.801645 -0.256841 2.025684 0 -1.248919 3.805443 0.531399 0 -2.112306 1.949824 2.209359 0 0.466843 0.867889 0.25341 0 -0.354537 -0.212317 -1.435891 0 -0.12016 -1.195053 -1.01704 0 0.364047 0.198512 -2.15133 0 -1.674595 0.158803 -1.533734 0 -1.975386 1.049537 -2.087516 0 -2.757599 -0.473964 -0.777818 0 -2.353476 -1.56347 -0.091482 0 -3.90172 -0.082483 -0.758037 0 -3.329665 -2.170206 0.728543 0 -4.199005 -2.497003 0.139015 0 -2.847085 -3.035853 1.197923 0 -3.681738 -1.470551 1.50197