Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 54 55 280 (5D, 7F) def2SVP 81 81 C1[X(C9H14BN4O)] C1[X(C9H14BN4O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 190.93349999999998 0 2 AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17;20,25,22,24/E:(2,3)(4,5)(8,9)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2;1.3,3.3/rA:29nC3C3C3HHNHNHC3C3CHHBN2N2HHC3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;;s20;s20;s22;s22;s24;s25;s25;s25;s20;/rC:1.5303,-.3263,-.2329;3.3114,1.0047,-.6313;3.7285,-.0067,.1729;3.8596,1.842,-1.0508;4.7092,-.2169,.5873;1.9646,.7951,-.8657;1.3376,1.3448,-1.4396;2.6278,-.808,.4086;2.582,-1.6616,.9514;-1.9989,-.8524,-1.2008;-1.2609,-2.6663,.381;-2.432,-1.9981,-.3109;-2.7511,-.497,-1.9295;-1.4598,-3.6634,.8148;.0877,-.8356,-.1467;-.8617,-.2869,-1.1359;-.0996,-2.1465,.4842;-3.1331,-1.6007,.4522;-3.0273,-2.7351,-.8788;-.4616,.5308,1.6221;.4856,.45,2.1565;-.8435,1.7359,1.138;-.1426,2.5759,1.028;-2.095,1.9498,.6756;-2.1846,2.7675,-.4612;-3.2502,2.9336,-.6664;-1.7023,3.7495,-.2929;-1.7174,2.2753,-1.3319;-1.2182,-.2272,1.8289; /usr/local/CompChem/Gaussian/g16/g16 Output=46_OMe_TS.log chk=46_OMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 14 14 1 1 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 2 2 1 1 0 1 0 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 15 15 15 15 20 20 20 22 22 24 25 25 25 6 8 15 3 4 6 5 8 7 9 12 13 16 12 14 17 18 19 16 17 20 29 21 22 29 23 24 25 26 27 28 1.3588 1.3595 1.5323 1.3577 1.0852 1.383 1.0852 1.3817 1.0122 1.0126 1.5139 1.1059 1.2718 1.5155 1.1054 1.2765 1.1099 1.1046 1.4768 1.4668 2.3017 2.4451 1.0905 1.3537 1.0908 1.0995 1.3512 1.4033 1.0978 1.1069 1.1039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 12 12 14 10 10 10 11 11 18 1 1 1 1 16 16 16 17 17 10 11 15 15 21 21 22 20 20 23 22 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 17 20 20 20 20 20 22 22 22 24 25 25 25 25 25 25 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 13 16 16 14 17 17 11 18 19 18 19 19 16 17 20 29 17 20 29 20 29 15 15 21 22 22 29 29 23 24 24 25 26 27 28 27 28 28 104.7224 126.9678 128.0078 130.4315 106.6561 122.9121 130.3981 106.7583 122.8433 110.9388 120.946 128.0929 110.9227 121.0054 128.052 115.8468 124.2141 119.9283 115.9673 124.0746 119.9578 112.3997 108.2978 110.9125 109.3952 110.9153 104.5827 116.3649 116.1963 94.0448 117.7439 122.5533 98.0929 96.0514 99.7592 78.8502 116.3495 116.4463 97.2019 108.7222 119.0922 117.2643 119.3902 122.413 121.6388 115.8049 115.3751 107.5481 111.4671 110.6174 108.4939 109.3169 109.3366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 15 15 6 6 15 15 6 6 6 6 8 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 13 16 16 16 12 13 14 14 14 17 17 17 12 14 1 17 20 29 1 16 20 29 1 1 16 16 17 17 15 15 21 21 29 29 20 23 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 24 24 24 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 12 12 16 16 12 12 12 12 12 12 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 24 24 25 25 25 2 7 2 7 3 9 3 9 16 17 20 29 16 17 20 29 5 8 5 8 1 7 1 7 1 9 1 9 11 18 19 11 18 19 15 15 10 18 19 10 18 19 15 15 10 10 10 10 11 11 11 11 21 22 21 22 21 22 23 24 23 24 23 24 25 25 26 27 28 0.4166 178.8297 174.4794 -7.1075 -0.3911 -178.8918 -174.3704 7.1289 18.1765 174.12 -82.9258 -95.005 -169.1179 -13.1745 89.7798 77.7006 0.041 -179.7608 179.8411 0.0393 -0.2909 -178.5615 179.5279 1.2572 0.2241 178.5921 -179.5963 -1.2282 164.5414 -74.4877 39.7324 -16.6547 104.3163 -141.4637 1.9716 -179.2705 -163.7215 75.9396 -38.914 16.467 -103.872 141.2745 -1.6072 178.5883 169.6092 15.3273 -91.7643 -65.2899 -169.8055 -15.4837 90.733 74.6112 -38.5107 85.5651 -155.8803 -31.8045 78.9546 -156.9696 -93.763 81.702 16.1174 -168.4176 172.3329 -12.2021 -141.4637 34.2843 -174.6534 -55.8478 66.029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 295 A 280 A 473 295 982.6683267237 29 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 7 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02588 0.00137 0.00228 0.00541 0.00563 0.00619 0.00795 0.00910 0.01059 0.01136 0.01232 0.01520 0.01775 0.01871 0.02060 0.02232 0.02395 0.02755 0.02850 0.03218 0.03568 0.03955 0.04074 0.04279 0.04396 0.05000 0.05315 0.06132 0.07495 0.07970 0.08545 0.08925 0.09475 0.09562 0.10107 0.10535 0.10829 0.12232 0.12454 0.13051 0.13213 0.13749 0.14060 0.16368 0.17308 0.18735 0.19200 0.21693 0.22724 0.23498 0.23576 0.23715 0.24625 0.25252 0.27755 0.30132 0.31855 0.32622 0.32794 0.32960 0.33154 0.33404 0.33437 0.33718 0.34741 0.34928 0.35058 0.36828 0.38279 0.38500 0.39828 0.41286 0.45195 0.46403 0.47460 0.48492 0.48625 0.55628 0.57515 0.62496 0.74162 4.194387893e-14 0.00000000e+00 Linear search 1 2 0.00033134 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.55801 2.55923 2.91940 2.56625 2.05056 2.61445 2.05075 2.61099 1.91386 1.91478 2.86233 2.09003 2.39937 2.86452 2.08948 2.40677 2.09629 2.08648 2.80507 2.78851 4.13046 4.58928 2.06504 2.60227 2.06667 2.07697 2.55615 2.64923 2.07508 2.09228 2.08682 1.83155 2.21351 2.23085 2.27812 1.85934 2.14571 2.27724 1.86132 2.14461 1.93628 2.10961 2.23724 1.93629 2.10877 2.23804 2.02259 2.16586 2.09459 2.02352 2.16491 2.09475 1.96004 1.88965 1.93762 1.90602 1.93660 1.82841 2.01197 2.00509 1.66097 2.09302 2.12444 1.75851 1.69239 1.78682 1.43499 2.03023 2.03090 1.75775 1.92033 2.05606 2.01743 2.05080 2.14403 2.10685 2.02628 2.01745 1.87875 1.94667 1.92978 1.89258 1.90613 1.90899 -0.00143 3.12919 3.01826 -0.13431 0.00177 -3.12686 -3.01629 0.13827 0.40755 3.01360 -1.41585 -1.60391 -2.88334 -0.27728 1.57646 1.38840 0.00036 -3.13492 3.13581 0.00052 0.00057 -3.12904 3.13660 0.00699 -0.00146 3.12596 -3.13734 -0.00992 2.83997 -1.33741 0.66051 -0.32032 1.78550 -2.49977 0.02693 -3.13408 -2.82804 1.35881 -0.64802 0.31549 -1.78085 2.49551 -0.01758 3.12602 2.88181 0.31569 -1.63833 -1.17018 -2.88812 -0.31992 1.61942 1.31037 -0.75081 1.43164 -2.79239 -0.60994 1.28943 -2.81131 -1.60581 1.41335 0.39388 -2.87015 2.93496 -0.32906 -2.42970 0.59740 -3.03918 -0.96510 1.16319 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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2.86232 2.09003 2.39936 2.86452 2.08948 2.40677 2.09629 2.08648 2.80508 2.78851 4.13039 4.58921 2.06504 2.60231 2.06667 2.07697 2.55615 2.64923 2.07508 2.09227 2.08682 1.83155 2.21345 2.23090 2.27812 1.85934 2.14571 2.27724 1.86132 2.14461 1.93628 2.10959 2.23726 1.93629 2.10878 2.23803 2.02259 2.16587 2.09458 2.02352 2.16492 2.09475 1.96005 1.88965 1.93761 1.90603 1.93659 1.82841 2.01194 2.00515 1.66088 2.09286 2.12443 1.75853 1.69260 1.78684 1.43488 2.03023 2.03090 1.75779 1.92038 2.05599 2.01742 2.05084 2.14401 2.10685 2.02629 2.01744 1.87874 1.94667 1.92979 1.89258 1.90613 1.90899 -0.00140 3.12912 3.01828 -0.13438 0.00174 -3.12681 -3.01630 0.13834 0.40736 3.01345 -1.41600 -1.60424 -2.88353 -0.27744 1.57629 1.38805 0.00036 -3.13495 3.13583 0.00052 0.00056 -3.12895 3.13661 0.00710 -0.00144 3.12589 -3.13735 -0.01002 2.84004 -1.33731 0.66060 -0.32024 1.78559 -2.49969 0.02689 -3.13412 -2.82811 1.35872 -0.64811 0.31542 -1.78094 2.49542 -0.01755 3.12605 2.88186 0.31568 -1.63838 -1.17019 -2.88814 -0.31991 1.61947 1.31056 -0.75041 1.43200 -2.79194 -0.60953 1.28986 -2.81091 -1.60582 1.41329 0.39391 -2.87017 2.93493 -0.32914 -2.42978 0.59726 -3.03939 -0.96531 1.16298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000001 0.001563 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.952636e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 15 15 15 15 20 20 20 22 22 24 25 25 25 6 8 15 3 4 6 5 8 7 9 12 13 16 12 14 17 18 19 16 17 20 29 21 22 29 23 24 25 26 27 28 1.3536 1.3543 1.5449 1.358 1.0851 1.3835 1.0852 1.3817 1.0128 1.0133 1.5147 1.106 1.2697 1.5158 1.1057 1.2736 1.1093 1.1041 1.4844 1.4756 2.1857 2.4285 1.0928 1.3771 1.0936 1.0991 1.3527 1.4019 1.0981 1.1072 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 12 12 14 10 10 10 11 11 18 1 1 1 1 16 16 16 17 17 10 11 15 15 21 21 22 20 20 23 22 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 17 20 20 20 20 20 22 22 22 24 25 25 25 25 25 25 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 13 16 16 14 17 17 11 18 19 18 19 19 16 17 20 29 17 20 29 20 29 15 15 21 22 22 29 29 23 24 24 25 26 27 28 27 28 28 104.9399 126.8246 127.818 130.5267 106.5325 122.9399 130.4762 106.6456 122.8772 110.9405 120.8717 128.1843 110.9415 120.8234 128.2302 115.8857 124.0947 120.0109 115.9392 124.0403 120.0204 112.302 108.2688 111.0177 109.2068 110.9589 104.76 115.2773 114.8835 95.1667 119.921 121.7212 100.7555 96.9669 102.3771 82.2187 116.3234 116.362 100.7118 110.027 117.8037 115.59 117.5024 122.8436 120.7136 116.0974 115.5916 107.6442 111.536 110.5685 108.4371 109.213 109.3773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 15 15 6 6 15 15 6 6 6 6 8 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 13 16 16 16 12 13 14 14 14 17 17 17 12 14 1 17 20 29 1 16 20 29 1 1 16 16 17 17 15 15 21 21 29 29 20 23 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 24 24 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 12 12 16 16 12 12 12 12 12 12 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 24 24 25 25 2 7 2 7 3 9 3 9 16 17 20 29 16 17 20 29 5 8 5 8 1 7 1 7 1 9 1 9 11 18 19 11 18 19 15 15 10 18 19 10 18 19 15 15 10 10 10 10 11 11 11 11 21 22 21 22 21 22 23 24 23 24 23 24 25 25 26 27 -0.0818 179.2894 172.9334 -7.6953 0.1013 -179.1561 -172.8206 7.9221 23.3506 172.6664 -81.1221 -91.8971 -165.2029 -15.8872 90.3244 79.5493 0.0208 -179.6177 179.6685 0.0299 0.0328 -179.2806 179.7137 0.4002 -0.0836 179.1045 -179.7563 -0.5682 162.7181 -76.6278 37.8444 -18.3528 102.3014 -143.2264 1.5428 -179.5698 -162.0346 77.854 -37.1286 18.0762 -102.0352 142.9822 -1.0073 179.1077 165.1155 18.0877 -93.8693 -67.0466 -165.4772 -18.3301 92.7859 75.0785 -43.018 82.0271 -159.9919 -34.9468 73.8789 -161.076 -92.0064 80.9789 22.5674 -164.4473 168.1611 -18.8537 -139.2113 34.2282 -174.1323 -55.2962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0215780674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.93349999999998 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AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17;20,25,22,24/E:(2,3)(4,5)(8,9)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2;1.3,3.3/rA:29nC3C3C3HHNHNHC3C3CHHBN2N2HHC3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;;s20;s20;s22;s22;s24;s25;s25;s25;s20;/rC:1.4803,-.3665,-.2235;3.2976,.9012,-.6424;3.6945,-.1405,.133;3.8659,1.7256,-1.0606;4.6754,-.3971,.52;1.9388,.743,-.8489;1.3151,1.33,-1.3894;2.5689,-.9039,.3767;2.497,-1.7628,.9095;-2.0523,-.8283,-1.2009;-1.3452,-2.6615,.372;-2.5059,-1.9713,-.3166;-2.7861,-.4767,-1.9499;-1.5526,-3.6698,.7756;.0067,-.8086,-.084;-.9181,-.2649,-1.11;-.1866,-2.1489,.5024;-3.1958,-1.5644,.4509;-3.1143,-2.6954,-.8863;-.4353,.509,1.603;.4637,.3718,2.2089;-.7163,1.7783,1.1489;.0515,2.5579,1.0451;-1.9443,2.0854,.6719;-1.9646,2.9017,-.4676;-3.0124,3.1541,-.6776;-1.4038,3.8422,-.3039;-1.5386,2.3675,-1.3352;-1.2816,-.1339,1.861; 0.7649224 0.5219903 0.3727848 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= 295 295 295 295 295 MxSgAt= 29 MxSgA2= 29. 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= 295 295 295 295 295 MxSgAt= 29 MxSgA2= 29. 1 0.7833 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8727 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 2.73D-14 1.11D-09 XBig12= 1.89D-01 1.66D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.73D-14 1.11D-09 XBig12= 2.70D-02 6.89D-02. 84 vectors produced by pass 2 Test12= 2.73D-14 1.11D-09 XBig12= 1.13D-03 9.40D-03. 84 vectors produced by pass 3 Test12= 2.73D-14 1.11D-09 XBig12= 1.80D-05 8.43D-04. 84 vectors produced by pass 4 Test12= 2.73D-14 1.11D-09 XBig12= 3.10D-07 1.14D-04. 84 vectors produced by pass 5 Test12= 2.73D-14 1.11D-09 XBig12= 3.46D-09 6.98D-06. 84 vectors produced by pass 6 Test12= 2.73D-14 1.11D-09 XBig12= 2.92D-11 6.76D-07. 67 vectors produced by pass 7 Test12= 2.73D-14 1.11D-09 XBig12= 2.32D-13 4.14D-08. 14 vectors produced by pass 8 Test12= 2.73D-14 1.11D-09 XBig12= 2.02D-15 3.93D-09. 1 vectors produced by pass 9 Test12= 2.73D-14 1.11D-09 XBig12= 2.88D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 670 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 204.713 16.248 171.813 6.466 -13.984 124.302 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 C C C H H N H N H C C C H H B N N H H C H C H O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 14 14 1 1 13 1 13 1 17 13 1 1 1 1 -0.01514 -0.00124 -0.00447 -0.00041 -0.00019 0.03116 -0.00184 0.03325 -0.00191 0.03054 0.04047 -0.01657 -0.00230 -0.00319 0.06234 -0.03132 -0.04355 0.01319 0.00653 -0.03810 0.00465 0.06221 -0.00473 0.03134 0.01007 -0.00015 0.00070 0.00041 0.00468 -17.01990 -1.39395 -5.02902 -1.83100 -0.84018 10.06643 -8.20779 10.74431 -8.53620 34.33372 45.49583 -18.62230 -10.26696 -14.26725 89.41869 -10.11867 -14.07005 58.95297 29.19588 -42.82917 20.77449 69.93971 -21.14167 -19.00013 11.32104 -0.64957 3.13175 1.81652 20.92100 -6.07312 -0.49740 -1.79448 -0.65335 -0.29980 3.59195 -2.92874 3.83384 -3.04593 12.25112 16.23404 -6.64490 -3.66351 -5.09091 31.90681 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-0.000006729 -0.000004724 0.000002445 0.000002376 0.000005173 0.000001544 0.000001134 -0.000003378 -0.000000518 -0.000000582 0.000000307 0.000000871 -0.000001989 0.000000027 -0.000002990 -0.000001149 -0.000001870 0.000001258 0.000000657 -0.000001064 -0.000000223 0.000001747 -0.000000327 -0.000000849 0.000000235 -0.000001516 0.003050200 -0.007586393 -0.009808687 -0.000000514 0.000001703 -0.000000347 0.000001998 0.000003988 -0.000001409 -0.000001166 -0.000000246 -0.000001584 -0.000000090 0.000000724 -0.000002456 -0.003050013 0.007577140 0.009806622 0.000000080 -0.000000539 0.000000583 -0.000005195 0.000001894 0.000001395 -0.000001072 -0.000000040 0.000001304 0.000004667 -0.000002236 0.000003279 0.000000198 0.000001056 -0.000002435 0.000001134 0.000000223 0.000000873 0.000000562 -0.000000286 0.000001451 0.000000120 0.000008083 -0.000001395 -0.000000984 0.000000289 0.000002464 0.009808687 0.001935611 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7895 0.7906 0.7907 0.7907 0.7907 open 1 1 1 -669.705830542891 -669.705833846410 -0.000003303519 -669.705834044059 -0.000000197649 -669.705834053281 -0.000000009222 -669.705834057731 -0.000000004450 -669.705834058347 -0.000000000617 -669.705834058646 -0.000000000299 -669.705834058672 -0.000000000025 -669.705834058701 -0.000000000029 -669.705834058701 0.000000000000 -669.705834058706 -0.000000000005 -669.705834058712 -0.000000000006 -669.705834059 12 0.7907 6.627971794420e+02 -3.525202985802e+03 1.208796330879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572682438 LenY= 1572594972 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. 0.7907 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C H H N H N H C C C H H B N N H H C H C H O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 14 14 1 1 13 1 13 1 17 13 1 1 1 1 -0.01505 0.00004 -0.00434 -0.00038 -0.00009 0.02459 -0.00140 0.02616 -0.00149 0.02505 0.03326 -0.01332 -0.00187 -0.00265 0.07123 -0.02562 -0.03689 0.01061 0.00485 -0.06604 0.00573 0.09814 -0.00732 0.04879 0.01614 -0.00020 0.00112 0.00062 0.00629 -16.91449 0.05007 -4.87869 -1.69877 -0.39548 7.94509 -6.27571 8.45230 -6.67455 28.16030 37.39314 -14.97182 -8.35174 -11.85779 102.16656 -8.27910 -11.92024 47.43704 21.67434 -74.23899 25.62050 110.33197 -32.72251 -29.57519 18.14645 -0.88942 5.02490 2.77547 28.10177 -6.03551 0.01787 -1.74084 -0.60616 -0.14112 2.83500 -2.23933 3.01599 -2.38164 10.04830 13.34280 -5.34232 -2.98011 -4.23115 36.45557 -2.95419 -4.25344 16.92672 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0.925 -0.502 -0.363 0.865 25 C 13 0.7367 0.598 -0.3158 -0.1609 0.6086 0.777 0.6568 -0.5216 0.5445 -0.0033 -0.0027 0.006 -1.75 -1.453 3.203 -0.624 -0.518 1.143 -0.584 -0.485 1.068 26 H 1 0.5585 0.4582 0.6915 0.8194 -0.1748 -0.5459 -0.1292 0.8715 -0.473 -0.0038 -0.0035 0.0073 -2.032 -1.87 3.903 -0.725 -0.667 1.393 -0.678 -0.624 1.302 27 H 1 0.4987 0.8562 0.1347 0.8269 -0.4234 -0.37 0.2598 -0.2959 0.9192 -0.0042 -0.0027 0.0069 -2.25 -1.447 3.697 -0.803 -0.516 1.319 -0.75 -0.483 1.233 28 H 1 PT7757.100S 2024-09-26T17:38:45.000 -19.26153 -14.51107 -14.51100 -14.38459 -14.38260 -10.35428 -10.35354 -10.35306 -10.33371 -10.32369 -10.31512 -10.31321 -10.28673 -10.26956 -6.81391 -1.14509 -1.13845 -1.00937 -0.98239 -0.92904 -0.87514 -0.83902 -0.81022 -0.75949 -0.75583 -0.72700 -0.68627 -0.66191 -0.65306 -0.62750 -0.59130 -0.58269 -0.56071 -0.55333 -0.55070 -0.54301 -0.54160 -0.53591 -0.51962 -0.50882 -0.49972 -0.47430 -0.45798 -0.45604 -0.42452 -0.42113 -0.42075 -0.40381 -0.37293 -0.36813 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0.90810 0.92688 0.93059 0.96876 0.99923 1.01300 1.03512 1.04996 1.06604 1.08093 1.10198 1.10770 1.11963 1.14982 1.16639 1.18787 1.19392 1.22647 1.23738 1.25048 1.25689 1.26371 1.26933 1.30004 1.33309 1.33875 1.37293 1.37737 1.39401 1.40689 1.41256 1.43170 1.44831 1.46811 1.47254 1.51521 1.53499 1.54283 1.56526 1.58608 1.61322 1.62013 1.66544 1.66706 1.67974 1.68593 1.71250 1.73112 1.74915 1.76428 1.78788 1.79747 1.80191 1.81342 1.83276 1.83912 1.84481 1.84931 1.86922 1.88267 1.88903 1.90404 1.91797 1.93879 1.94595 1.95876 1.96172 1.96748 1.97898 1.98389 2.00708 2.01063 2.01435 2.02451 2.03406 2.05566 2.08727 2.09249 2.10276 2.10764 2.11857 2.12188 2.13827 2.14334 2.21795 2.22225 2.25229 2.27454 2.29278 2.33012 2.33984 2.34480 2.35563 2.38720 2.40738 2.42019 2.44039 2.45443 2.46681 2.48833 2.52725 2.54044 2.56162 2.56714 2.58553 2.59741 2.63085 2.65178 2.66196 2.73595 2.74208 2.75447 2.76663 2.79706 2.80339 2.82580 2.82685 2.85811 2.90523 2.91067 2.91311 2.91890 2.92966 2.93904 2.95743 2.98420 3.00418 3.01291 3.01510 3.08831 3.10034 3.12064 3.13661 3.19932 3.20499 3.24054 3.28714 3.34688 3.35580 3.49524 3.50121 3.50825 3.63908 3.68223 3.71195 2-A. 1.54326570e+00 6.32141485e-01 -4.23184500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9226 1.6067 -1.0756 4.3732 -69.4676 -83.9218 -91.2011 4.0945 3.6242 -6.5590 12.0626 -2.3917 -9.6709 4.0945 3.6242 -6.5590 52.9360 30.0404 -2.9784 0.4539 -8.2662 -1.9035 5.2226 3.1841 -13.5852 -6.2185 -1967.7622 -1445.8975 -489.6938 -11.5876 52.2022 -12.3674 -29.0472 3.5186 -18.7373 -557.7683 -449.7426 -331.1020 -57.9543 12.9891 4.7406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -669.7058341 0.790691 0. 0.750711 2.656E-9 2.543E-6 8.679535,-1.5334519,-7.1460831,3.5010161,2.9352617,-4.7647619 C01 [X(C9H14B1N4O1)] 1.5171314 0.6943328 -0.4202038 0.000004318 0.000001295 0.000003840 -0.000000517 -0.000000176 0.000000752 -0.000000491 -0.000001571 0.000000096 0.000000308 0.000000899 0.000002842 -0.000000268 -0.000000468 0.000001380 0.000000414 -0.000000526 0.000003617 0.000000070 0.000000271 0.000000283 -0.000002090 0.000003561 0.000000882 -0.000000807 -0.000001738 -0.000000898 -0.000000251 0.000001894 -0.000001296 -0.000001189 -0.000001634 -0.000002362 0.000000363 0.000000753 -0.000001992 0.000000482 0.000002011 -0.000001269 -0.000000668 -0.000000344 -0.000002903 0.000000609 -0.000002735 -0.000003253 -0.000000669 0.000001006 -0.000000030 0.000000046 -0.000000696 -0.000003143 -0.000001003 -0.000000534 -0.000002606 0.000000457 0.000000852 -0.000003529 0.000001071 -0.000012482 0.000004380 -0.000000074 0.000000333 -0.000002123 -0.000000076 0.000012477 -0.000002727 0.000000099 -0.000000687 0.000002302 -0.000002341 0.000000274 0.000001301 0.000000551 -0.000000334 0.000002213 0.000000247 0.000000587 0.000001430 0.000000137 0.000000448 0.000002638 0.000001098 0.000000959 0.000001243 0.000000175 -0.000003697 -0.000001068 190.93349999999998 AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17;20,25,22,24/E:(2,3)(4,5)(8,9)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2;1.3,3.3/rA:29nC3C3C3HHNHNHC3C3CHHBN2N2HHC3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;;s20;s20;s22;s22;s24;s25;s25;s25;s20;/rC:1.4888,-.3012,-.2156;3.2534,1.0395,-.6325;3.6906,.0171,.1471;3.7885,1.8856,-1.0512;4.68,-.1976,.5378;1.903,.8247,-.8427;1.2573,1.3839,-1.3868;2.5968,-.7915,.3895;2.5588,-1.6512,.9244;-2.0185,-.9114,-1.2026;-1.2412,-2.7096,.3776;-2.4273,-2.0698,-.3164;-2.7639,-.5925,-1.9549;-1.408,-3.7245,.7834;.0343,-.8036,-.0794;-.9089,-.3013,-1.1097;-.1052,-2.1491,.5101;-3.1359,-1.6898,.4478;-3.0034,-2.82,-.886;-.4672,.4992,1.6025;.4347,.4009,2.2115;-.799,1.7546,1.144;-.0638,2.5649,1.0404;-2.0371,2.0093,.6624;-2.0875,2.821,-.4795;-3.1442,3.0293,-.6934;-1.5667,3.7843,-.3167;-1.637,2.3025,-1.3442;-1.287,-.1775,1.8597; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 81 C1[X(C9H14BN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.93349999999998 AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17;20,25,22,24/E:(2,3)(4,5)(8,9)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2;1.3,3.3/rA:29nC3C3C3HHNHNHC3C3CHHBN2N2HHC3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;;s20;s20;s22;s22;s24;s25;s25;s25;s20;/rC:1.4888,-.3012,-.2156;3.2534,1.0395,-.6325;3.6906,.0171,.1471;3.7885,1.8856,-1.0512;4.68,-.1976,.5378;1.903,.8247,-.8427;1.2573,1.3839,-1.3868;2.5968,-.7915,.3895;2.5588,-1.6512,.9244;-2.0185,-.9114,-1.2026;-1.2412,-2.7096,.3776;-2.4273,-2.0698,-.3164;-2.7639,-.5925,-1.9549;-1.408,-3.7245,.7834;.0343,-.8036,-.0794;-.9089,-.3013,-1.1097;-.1052,-2.1491,.5101;-3.1359,-1.6898,.4478;-3.0034,-2.82,-.886;-.4672,.4992,1.6025;.4347,.4009,2.2115;-.799,1.7546,1.144;-.0638,2.5649,1.0404;-2.0371,2.0093,.6624;-2.0875,2.821,-.4795;-3.1442,3.0293,-.6934;-1.5667,3.7843,-.3167;-1.637,2.3025,-1.3442;-1.287,-.1775,1.8597; 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 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 14 14 1 1 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 2 2 1 1 0 1 0 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "46_OMe_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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 15 15 15 15 20 20 20 22 22 24 25 25 25 6 8 15 3 4 6 5 8 7 9 12 13 16 12 14 17 18 19 16 17 20 29 21 22 29 23 24 25 26 27 28 1.3536 1.3543 1.5449 1.358 1.0851 1.3835 1.0852 1.3817 1.0128 1.0133 1.5147 1.106 1.2697 1.5158 1.1057 1.2736 1.1093 1.1041 1.4844 1.4756 2.1857 2.4285 1.0928 1.3771 1.0936 1.0991 1.3527 1.4019 1.0981 1.1072 1.1043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 12 12 14 10 10 10 11 11 18 1 1 1 1 16 16 16 17 17 10 11 15 15 21 21 22 20 20 23 22 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 17 20 20 20 20 20 22 22 22 24 25 25 25 25 25 25 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 13 16 16 14 17 17 11 18 19 18 19 19 16 17 20 29 17 20 29 20 29 15 15 21 22 22 29 29 23 24 24 25 26 27 28 27 28 28 104.9399 126.8246 127.818 130.5267 106.5325 122.9399 130.4762 106.6456 122.8772 110.9405 120.8717 128.1843 110.9415 120.8234 128.2302 115.8857 124.0947 120.0109 115.9392 124.0403 120.0204 112.302 108.2688 111.0177 109.2068 110.9589 104.76 115.2773 114.8835 95.1667 119.921 121.7212 100.7555 96.9669 102.3771 82.2187 116.3234 116.362 100.7118 110.027 117.8037 115.59 117.5024 122.8436 120.7136 116.0974 115.5916 107.6442 111.536 110.5685 108.4371 109.213 109.3773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 15 15 6 6 15 15 6 6 6 6 8 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 13 16 16 16 12 13 14 14 14 17 17 17 12 14 1 17 20 29 1 16 20 29 1 1 16 16 17 17 15 15 21 21 29 29 20 23 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 24 24 24 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 12 12 16 16 12 12 12 12 12 12 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 24 24 25 25 25 2 7 2 7 3 9 3 9 16 17 20 29 16 17 20 29 5 8 5 8 1 7 1 7 1 9 1 9 11 18 19 11 18 19 15 15 10 18 19 10 18 19 15 15 10 10 10 10 11 11 11 11 21 22 21 22 21 22 23 24 23 24 23 24 25 25 26 27 28 -0.0818 179.2894 172.9334 -7.6953 0.1013 -179.1561 -172.8206 7.9221 23.3506 172.6664 -81.1221 -91.8971 -165.2029 -15.8872 90.3244 79.5493 0.0208 -179.6177 179.6685 0.0299 0.0328 -179.2806 179.7137 0.4002 -0.0836 179.1045 -179.7563 -0.5682 162.7181 -76.6278 37.8444 -18.3528 102.3014 -143.2264 1.5428 -179.5698 -162.0346 77.854 -37.1286 18.0762 -102.0352 142.9822 -1.0073 179.1077 165.1155 18.0877 -93.8693 -67.0466 -165.4772 -18.3301 92.7859 75.0785 -43.018 82.0271 -159.9919 -34.9468 73.8789 -161.076 -92.0064 80.9789 22.5674 -164.4473 168.1611 -18.8537 -139.2113 34.2282 -174.1323 -55.2962 66.6459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03703 0.00137 0.00217 0.00533 0.00577 0.00615 0.00779 0.00883 0.00950 0.01036 0.01240 0.01555 0.01665 0.01855 0.01905 0.02151 0.02287 0.02625 0.02847 0.03184 0.03773 0.04058 0.04293 0.04459 0.04762 0.05042 0.05402 0.06769 0.07485 0.08110 0.08554 0.08907 0.09462 0.09563 0.10132 0.10534 0.10840 0.12262 0.12461 0.13072 0.13270 0.13666 0.14097 0.16969 0.17657 0.18692 0.19024 0.21601 0.22374 0.23556 0.23628 0.23734 0.24505 0.25252 0.27385 0.30102 0.31517 0.32405 0.32509 0.32753 0.32837 0.33111 0.33417 0.33504 0.34947 0.34987 0.35224 0.36239 0.38344 0.38525 0.40293 0.41247 0.45083 0.45656 0.46874 0.48355 0.48504 0.51024 0.57884 0.64081 0.75470 R21 D64 D63 D61 R22 1 -0.77257 -0.25345 -0.21379 0.18391 -0.16531 R24 D62 D9 D45 D49 Angle between quadratic step and forces= 75.99 degrees. 1 2 0.00032120 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.55801 2.55923 2.91940 2.56625 2.05056 2.61445 2.05075 2.61099 1.91386 1.91478 2.86233 2.09003 2.39937 2.86452 2.08948 2.40677 2.09629 2.08648 2.80507 2.78851 4.13046 4.58928 2.06504 2.60227 2.06667 2.07697 2.55615 2.64923 2.07508 2.09228 2.08682 1.83155 2.21351 2.23085 2.27812 1.85934 2.14571 2.27724 1.86132 2.14461 1.93628 2.10961 2.23724 1.93629 2.10877 2.23804 2.02259 2.16586 2.09459 2.02352 2.16491 2.09475 1.96004 1.88965 1.93762 1.90602 1.93660 1.82841 2.01197 2.00509 1.66097 2.09302 2.12444 1.75851 1.69239 1.78682 1.43499 2.03023 2.03090 1.75775 1.92033 2.05606 2.01743 2.05080 2.14403 2.10685 2.02628 2.01745 1.87875 1.94667 1.92978 1.89258 1.90613 1.90899 -0.00143 3.12919 3.01826 -0.13431 0.00177 -3.12686 -3.01629 0.13827 0.40755 3.01360 -1.41585 -1.60391 -2.88334 -0.27728 1.57646 1.38840 0.00036 -3.13492 3.13581 0.00052 0.00057 -3.12904 3.13660 0.00699 -0.00146 3.12596 -3.13734 -0.00992 2.83997 -1.33741 0.66051 -0.32032 1.78550 -2.49977 0.02693 -3.13408 -2.82804 1.35881 -0.64802 0.31549 -1.78085 2.49551 -0.01758 3.12602 2.88181 0.31569 -1.63833 -1.17018 -2.88812 -0.31992 1.61942 1.31037 -0.75081 1.43164 -2.79239 -0.60994 1.28943 -2.81131 -1.60581 1.41335 0.39388 -2.87015 2.93496 -0.32906 -2.42970 0.59740 -3.03918 -0.96510 1.16319 -0.00000 -0.00000 0.00000 -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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-0.00006 0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00006 0.00002 -0.00007 -0.00003 0.00005 -0.00001 0.00006 -0.00018 -0.00014 -0.00015 -0.00032 -0.00019 -0.00014 -0.00016 -0.00033 -0.00000 -0.00003 0.00002 -0.00000 -0.00001 0.00008 0.00001 0.00011 0.00002 -0.00007 -0.00001 -0.00009 0.00007 0.00009 0.00008 0.00007 0.00009 0.00008 -0.00003 -0.00003 -0.00007 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 0.00003 0.00003 0.00005 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00018 0.00038 0.00035 0.00043 0.00039 0.00042 0.00038 -0.00002 -0.00005 0.00001 -0.00003 -0.00003 -0.00006 -0.00010 -0.00014 -0.00018 -0.00018 -0.00019 -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 0.00001 -0.00000 -0.00003 -0.00005 -0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00005 -0.00008 -0.00014 -0.00000 0.00001 0.00020 0.00001 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00006 0.00002 -0.00007 -0.00003 0.00005 -0.00001 0.00006 -0.00018 -0.00014 -0.00015 -0.00032 -0.00019 -0.00014 -0.00016 -0.00033 -0.00000 -0.00003 0.00002 -0.00000 -0.00001 0.00008 0.00001 0.00011 0.00002 -0.00007 -0.00001 -0.00009 0.00007 0.00009 0.00008 0.00007 0.00009 0.00008 -0.00003 -0.00003 -0.00007 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 0.00003 0.00003 0.00005 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00018 0.00038 0.00035 0.00043 0.00039 0.00042 0.00038 -0.00002 -0.00005 0.00001 -0.00003 -0.00003 -0.00006 -0.00010 -0.00014 -0.00018 -0.00018 -0.00019 2.55800 2.55922 2.91940 2.56625 2.05056 2.61444 2.05075 2.61100 1.91386 1.91477 2.86232 2.09003 2.39936 2.86452 2.08948 2.40677 2.09629 2.08648 2.80508 2.78851 4.13043 4.58923 2.06504 2.60231 2.06667 2.07697 2.55615 2.64923 2.07508 2.09227 2.08682 1.83155 2.21345 2.23089 2.27812 1.85934 2.14571 2.27724 1.86132 2.14461 1.93628 2.10959 2.23726 1.93629 2.10878 2.23803 2.02259 2.16587 2.09458 2.02352 2.16492 2.09475 1.96005 1.88965 1.93761 1.90603 1.93659 1.82841 2.01194 2.00515 1.66089 2.09287 2.12444 1.75853 1.69259 1.78683 1.43487 2.03023 2.03090 1.75778 1.92036 2.05600 2.01743 2.05083 2.14402 2.10685 2.02629 2.01744 1.87874 1.94667 1.92979 1.89258 1.90613 1.90899 -0.00140 3.12913 3.01828 -0.13437 0.00174 -3.12681 -3.01630 0.13833 0.40736 3.01346 -1.41600 -1.60423 -2.88352 -0.27743 1.57630 1.38807 0.00036 -3.13495 3.13583 0.00052 0.00056 -3.12895 3.13661 0.00709 -0.00144 3.12590 -3.13735 -0.01001 2.84003 -1.33732 0.66059 -0.32025 1.78558 -2.49969 0.02689 -3.13412 -2.82810 1.35873 -0.64810 0.31542 -1.78093 2.49543 -0.01755 3.12605 2.88186 0.31568 -1.63836 -1.17018 -2.88815 -0.31991 1.61946 1.31054 -0.75042 1.43199 -2.79196 -0.60954 1.28985 -2.81093 -1.60583 1.41330 0.39388 -2.87017 2.93493 -0.32912 -2.42980 0.59726 -3.03936 -0.96528 1.16300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000001 0.001524 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.740563e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 15 15 15 15 20 20 20 22 22 24 25 25 25 6 8 15 3 4 6 5 8 7 9 12 13 16 12 14 17 18 19 16 17 20 29 21 22 29 23 24 25 26 27 28 1.3536 1.3543 1.5449 1.358 1.0851 1.3835 1.0852 1.3817 1.0128 1.0133 1.5147 1.106 1.2697 1.5158 1.1057 1.2736 1.1093 1.1041 1.4844 1.4756 2.1857 2.4285 1.0928 1.3771 1.0936 1.0991 1.3527 1.4019 1.0981 1.1072 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 12 12 14 10 10 10 11 11 18 1 1 1 1 16 16 16 17 17 10 11 15 15 21 21 22 20 20 23 22 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 17 20 20 20 20 20 22 22 22 24 25 25 25 25 25 25 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 13 16 16 14 17 17 11 18 19 18 19 19 16 17 20 29 17 20 29 20 29 15 15 21 22 22 29 29 23 24 24 25 26 27 28 27 28 28 104.9399 126.8246 127.818 130.5267 106.5325 122.9399 130.4762 106.6456 122.8772 110.9405 120.8717 128.1843 110.9415 120.8234 128.2302 115.8857 124.0947 120.0109 115.9392 124.0403 120.0204 112.302 108.2688 111.0177 109.2068 110.9589 104.76 115.2773 114.8835 95.1667 119.921 121.7212 100.7555 96.9669 102.3771 82.2187 116.3234 116.362 100.7118 110.027 117.8037 115.59 117.5024 122.8436 120.7136 116.0974 115.5916 107.6442 111.536 110.5685 108.4371 109.213 109.3773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 15 15 6 6 15 15 6 6 6 6 8 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 13 16 16 16 12 13 14 14 14 17 17 17 12 14 1 17 20 29 1 16 20 29 1 1 16 16 17 17 15 15 21 21 29 29 20 23 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 24 24 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 12 12 16 16 12 12 12 12 12 12 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 24 24 25 25 2 7 2 7 3 9 3 9 16 17 20 29 16 17 20 29 5 8 5 8 1 7 1 7 1 9 1 9 11 18 19 11 18 19 15 15 10 18 19 10 18 19 15 15 10 10 10 10 11 11 11 11 21 22 21 22 21 22 23 24 23 24 23 24 25 25 26 27 -0.0818 179.2894 172.9334 -7.6953 0.1013 -179.1561 -172.8206 7.9221 23.3506 172.6664 -81.1221 -91.8971 -165.2029 -15.8872 90.3244 79.5493 0.0208 -179.6177 179.6685 0.0299 0.0328 -179.2806 179.7137 0.4002 -0.0836 179.1045 -179.7563 -0.5682 162.7181 -76.6278 37.8444 -18.3528 102.3014 -143.2264 1.5428 -179.5698 -162.0346 77.854 -37.1286 18.0762 -102.0352 142.9822 -1.0073 179.1077 165.1155 18.0877 -93.8693 -67.0466 -165.4772 -18.3301 92.7859 75.0785 -43.018 82.0271 -159.9919 -34.9468 73.8789 -161.076 -92.0064 80.9789 22.5674 -164.4473 168.1611 -18.8537 -139.2113 34.2282 -174.1323 -55.2962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 295 A 280 A 280 473 295 55 54 983.9251779382 29 29 29 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 -0.0215365159 0.000000 2.255012 0.000000 2.254040 1.358000 0.000000 3.281565 1.085111 2.221869 0.000000 3.280556 2.221511 1.085209 2.767551 0.000000 1.353638 1.383507 2.197160 2.173524 3.265396 0.000000 2.065172 2.161525 3.184659 2.602166 4.233241 1.012771 0.000000 1.354284 2.197304 1.381679 3.265344 2.171312 2.147473 3.111568 0.000000 2.065677 3.185325 2.160653 4.233672 2.600378 3.111713 4.030836 1.013256 0.000000 3.694283 5.650145 5.939491 6.447247 6.957620 4.303629 4.004137 4.883625 5.101289 0.000000 3.688535 5.939500 5.640104 6.960953 6.434029 4.885271 5.110023 4.290615 3.982381 2.516868 0.000000 4.298128 6.483667 6.480620 7.404088 7.399219 5.235054 5.162341 5.231967 5.155190 1.514679 1.515836 0.000000 4.603839 6.373384 6.815441 7.063347 7.860084 5.002458 4.516477 5.854251 6.143468 1.105997 3.498723 2.231640 0.000000 4.594427 6.813928 6.356143 7.864005 7.040148 5.856775 6.157083 4.979574 4.478195 3.497205 1.105705 2.233075 4.375630 0.000000 1.544881 3.750434 3.754139 4.719116 4.725578 2.593415 2.826689 2.605080 2.845949 2.342432 2.338494 2.778251 3.375134 3.369938 0.000000 2.558989 4.398889 4.778726 5.181796 5.827593 3.040641 2.758426 3.844162 4.240861 1.269689 2.850003 2.462210 2.059145 3.943553 1.484380 0.000000 2.546084 4.770066 4.385528 5.820455 5.167986 3.834894 4.235221 3.026333 2.741686 2.850569 1.273609 2.466014 3.945569 2.062466 1.475618 2.585377 0.000000 4.874052 7.031318 7.043080 7.935826 7.957591 5.777372 5.666878 5.802924 5.714754 2.139686 2.152837 1.109311 2.667435 2.690402 3.333664 3.051792 3.065874 0.000000 5.193628 7.355804 7.343444 8.264348 8.242522 6.112098 6.006416 6.091279 5.965055 2.170933 2.171214 1.104119 2.482266 2.479982 3.734152 3.283436 3.286099 1.753209 0.000000 2.787885 4.373807 4.431475 5.203386 5.302179 3.420934 3.562667 3.539117 3.773711 3.502076 3.520714 3.758129 4.372744 4.404025 2.185743 2.862134 2.887488 3.639595 4.862229 0.000000 2.737722 4.054770 3.874233 4.908908 4.602376 3.415224 3.819821 3.068555 3.221715 4.404155 3.980822 4.548166 5.345709 4.738566 2.619069 3.650894 3.112666 4.497894 5.638186 1.092771 0.000000 3.362911 4.482136 4.916225 5.087375 5.847931 3.480324 3.281907 4.310835 4.787766 3.755133 4.550989 4.405652 4.355706 5.524599 2.955561 3.052521 4.015189 4.220106 5.468682 1.377063 2.119971 0.000000 3.493230 4.016077 4.624316 4.435751 5.512469 3.231484 3.005174 4.332152 4.966586 4.575631 5.444787 5.376555 5.121604 6.436589 3.551084 3.681304 4.743905 5.281241 6.430319 2.178530 2.510614 1.099086 0.000000 4.305987 5.532339 6.086114 6.073646 7.071454 4.380969 3.929803 5.421414 5.881356 3.465378 4.793968 4.212966 3.761276 5.769463 3.571150 3.122807 4.587733 3.864778 5.162627 2.372490 3.331191 1.352655 2.084621 0.000000 4.754773 5.632269 6.452962 5.977371 7.479701 4.476725 3.751793 5.978932 6.599980 3.802394 5.660202 4.905262 3.779634 6.700750 4.218942 3.396283 5.441536 4.722930 5.729247 3.514370 4.411393 2.330936 2.543839 1.401912 0.000000 5.725868 6.700193 7.516265 7.035502 8.552608 5.509689 4.749863 6.980690 7.553073 4.129819 6.140276 5.163001 3.853932 7.128047 5.017036 4.032688 6.123672 4.855110 5.854100 4.340383 5.306248 3.240526 3.565227 2.025921 1.098083 0.000000 5.102772 5.555838 6.484307 5.729110 7.457029 4.590758 3.857738 6.226683 6.935811 4.799899 6.539045 5.917057 4.824247 7.590678 4.865036 4.213546 6.166462 5.745704 6.782717 3.960360 4.673927 2.615911 2.363774 2.081053 1.107185 1.789038 0.000000 4.221863 5.100805 5.985875 5.449386 7.049647 3.868736 3.036885 5.523023 6.195461 3.239571 5.314367 4.560474 3.165999 6.395650 3.747115 2.713836 5.059826 4.625639 5.321356 3.647416 4.533428 2.682146 2.868849 2.067035 1.104299 1.795370 1.804622 0.000000 3.468042 5.320446 5.267536 6.204021 6.111680 4.299197 4.410342 4.197855 4.223339 3.232849 2.934280 3.101049 4.111476 3.708663 2.428542 2.995950 2.665497 2.774706 4.179400 1.093635 1.850020 2.117368 3.112617 2.603525 3.886359 4.500158 4.528945 4.066736 0.000000 C9H14BN4O(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 0 190.93349999999998 AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17;20,25,22,24/E:(2,3)(4,5)(8,9)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2;1.3,3.3/rA:29nC3C3C3HHNHNHC3C3CHHBN2N2HHC3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;;s20;s20;s22;s22;s24;s25;s25;s25;s20;/rC:1.4803,-.3665,-.2235;3.2976,.9012,-.6424;3.6945,-.1405,.133;3.8659,1.7256,-1.0606;4.6754,-.3971,.52;1.9388,.743,-.8489;1.3151,1.33,-1.3894;2.5689,-.9039,.3767;2.497,-1.7628,.9095;-2.0523,-.8283,-1.2009;-1.3452,-2.6615,.372;-2.5059,-1.9713,-.3166;-2.7861,-.4767,-1.9499;-1.5526,-3.6698,.7756;.0067,-.8086,-.084;-.9181,-.2649,-1.11;-.1866,-2.1489,.5024;-3.1958,-1.5644,.4509;-3.1143,-2.6954,-.8863;-.4353,.509,1.603;.4637,.3718,2.2089;-.7163,1.7783,1.1489;.0515,2.5579,1.0451;-1.9443,2.0854,.6719;-1.9646,2.9017,-.4676;-3.0124,3.1541,-.6776;-1.4038,3.8422,-.3039;-1.5386,2.3675,-1.3352;-1.2816,-.1339,1.861; 0.7649224 0.5219903 0.3727848 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= 295 295 295 295 295 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -669.705834058694 -669.705834059 1 0.7907 6.627971791469e+02 -3.525202986696e+03 1.208796332068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572682438 LenY= 1572594972 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. 0.7907 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8727 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.73D-14 1.11D-09 XBig12= 2.11D+02 8.41D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.73D-14 1.11D-09 XBig12= 2.69D+01 1.03D+00. 87 vectors produced by pass 2 Test12= 2.73D-14 1.11D-09 XBig12= 8.58D-01 1.61D-01. 87 vectors produced by pass 3 Test12= 2.73D-14 1.11D-09 XBig12= 1.88D-02 3.05D-02. 87 vectors produced by pass 4 Test12= 2.73D-14 1.11D-09 XBig12= 2.43D-04 1.75D-03. 87 vectors produced by pass 5 Test12= 2.73D-14 1.11D-09 XBig12= 2.12D-06 1.17D-04. 87 vectors produced by pass 6 Test12= 2.73D-14 1.11D-09 XBig12= 1.86D-08 1.25D-05. 66 vectors produced by pass 7 Test12= 2.73D-14 1.11D-09 XBig12= 1.59D-10 1.01D-06. 12 vectors produced by pass 8 Test12= 2.73D-14 1.11D-09 XBig12= 1.22D-12 8.01D-08. 3 vectors produced by pass 9 Test12= 2.73D-14 1.11D-09 XBig12= 1.06D-14 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 690 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.830 12.794 171.250 -0.350 -1.320 108.374 198.813 11.092 175.140 3.436 -7.915 127.262 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 C C C H H N H N H C C C H H B N N H H C H C H O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 14 14 1 1 13 1 13 1 17 13 1 1 1 1 -0.01505 0.00004 -0.00434 -0.00038 -0.00009 0.02459 -0.00140 0.02616 -0.00149 0.02505 0.03326 -0.01332 -0.00187 -0.00265 0.07123 -0.02562 -0.03689 0.01061 0.00485 -0.06604 0.00573 0.09814 -0.00732 0.04879 0.01614 -0.00020 0.00112 0.00062 0.00629 -16.91450 0.05007 -4.87869 -1.69877 -0.39548 7.94508 -6.27571 8.45230 -6.67454 28.16037 37.39316 -14.97184 -8.35175 -11.85779 102.16655 -8.27912 -11.92024 47.43706 21.67437 -74.23899 25.62050 110.33197 -32.72252 -29.57519 18.14644 -0.88942 5.02490 2.77547 28.10177 -6.03551 0.01786 -1.74084 -0.60616 -0.14112 2.83500 -2.23933 3.01599 -2.38164 10.04832 13.34281 -5.34232 -2.98011 -4.23116 36.45557 -2.95420 -4.25344 16.92672 7.73395 -26.49032 9.14203 39.36919 -11.67621 -10.55316 6.47510 -0.31737 1.79301 0.99036 10.02741 -5.64207 0.01670 -1.62735 -0.56665 -0.13192 2.65019 -2.09335 2.81938 -2.22639 9.39329 12.47302 -4.99407 -2.78585 -3.95533 34.07909 -2.76162 -3.97616 15.82330 7.22979 -24.76346 8.54608 36.80278 -10.91506 -9.86522 6.05300 -0.29668 1.67613 0.92580 9.37374 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 -0.062605 -0.007852 0.002976 0.000671 0.002648 -0.083706 -0.001135 -0.091080 -0.007627 -0.040149 -0.069602 -0.001196 0.000318 -0.010595 -0.071144 0.031761 0.061078 0.002360 0.001314 0.056788 -0.009065 -0.219973 0.003561 -0.150619 -0.006462 0.000739 -0.003419 -0.002436 -0.008158 0.009746 -0.001879 0.000193 0.000529 -0.001168 -0.018356 0.001334 -0.019769 0.006724 0.004777 -0.036270 0.000965 -0.003746 0.011338 0.000541 -0.000218 0.018820 -0.000773 -0.000010 0.049751 0.009428 -0.183761 0.002844 0.039381 0.004577 -0.000548 0.004649 -0.002971 0.005788 0.052859 0.009731 -0.003169 -0.001200 -0.001480 0.102062 -0.000199 0.110849 0.000903 0.035372 0.105872 0.000231 0.003429 -0.000743 0.070604 -0.031543 -0.079898 -0.001587 -0.001304 -0.106539 -0.000363 0.403735 -0.006405 0.111238 0.001885 -0.000191 -0.001229 0.005407 0.002370 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 -0.002228 0.000037 0.001230 0.002573 -0.000318 -0.019169 -0.008809 -0.027737 -0.001671 -0.041859 -0.039761 -0.000234 -0.005120 0.002563 -0.029537 0.041759 0.031026 -0.000172 0.001912 0.033881 -0.001690 -0.073713 0.032515 -0.071704 -0.004644 -0.003235 -0.001296 -0.001383 -0.007650 0.001699 -0.003597 0.001195 -0.001680 0.000965 -0.034458 0.000687 -0.040768 -0.000133 -0.044235 -0.077451 -0.000315 0.006578 -0.005047 -0.044574 0.033799 0.045462 -0.001715 0.001947 0.072102 -0.005342 -0.211480 -0.015229 -0.091899 0.004656 0.003250 0.000544 0.002202 0.002171 0.086493 0.015164 0.000751 -0.000861 -0.000199 0.116949 -0.003701 0.133464 -0.007698 0.078977 0.098784 0.001919 -0.000282 -0.005144 0.125355 -0.054083 -0.077313 -0.000316 0.000303 -0.112305 -0.003145 0.267718 0.006555 0.229549 -0.014355 -0.002373 -0.004557 -0.002796 -0.001932 0.9077 0.3307 -0.2582 -0.4195 0.7152 -0.559 -2.0E-4 0.6157 0.788 -0.0639 -0.0565 0.1204 -8.575 -7.587 16.162 -3.06 -2.707 5.767 -2.86 -2.531 5.391 1 C 13 -0.379 0.7429 -0.5517 0.9195 0.3693 -0.1345 -0.1038 0.5583 0.8231 -0.0132 -0.0073 0.0205 -1.766 -0.981 2.747 -0.63 -0.35 0.98 -0.589 -0.327 0.916 2 C 13 -0.1527 -0.1489 0.977 -0.381 0.921 0.0808 0.9119 0.3599 0.1974 -0.0035 -3.0E-4 0.0037 -0.466 -0.034 0.499 -0.166 -0.012 0.178 -0.155 -0.011 0.167 3 C 13 0.6679 -0.3961 0.6301 -0.2631 0.6663 0.6977 0.6962 0.6318 -0.3408 -0.0024 -0.0014 0.0038 -1.301 -0.741 2.043 -0.464 -0.265 0.729 -0.434 -0.247 0.681 4 H 1 -0.1937 0.2301 0.9537 0.133 0.9693 -0.2069 0.972 -0.0868 0.2184 -0.0017 -0.0012 0.0029 -0.92 -0.624 1.544 -0.328 -0.223 0.551 -0.307 -0.208 0.515 5 H 1 0.6908 -0.5574 0.4605 0.7077 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1.059 0.473 21 0.964 1.020 0.440 0.899246e-88 -88.046121 -202.733687 0.104380e+21 20.018616 46.094566 0.200910e+06 5.303002 12.210613 0.200000e+01 0.301030 0.693147 0.115474e+09 8.062485 18.564558 0.224957e+07 6.352099 14.626248 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9226 1.6067 -1.0756 4.3733 -69.4676 -83.9218 -91.2011 4.0945 3.6242 -6.5590 12.0626 -2.3917 -9.6709 4.0945 3.6242 -6.5590 52.9360 30.0404 -2.9784 0.4539 -8.2662 -1.9035 5.2226 3.1841 -13.5852 -6.2185 -1967.7622 -1445.8975 -489.6938 -11.5876 52.2022 -12.3674 -29.0472 3.5186 -18.7373 -557.7683 -449.7426 -331.1020 -57.9543 12.9891 4.7406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -669.7058341 0.790691 0. 0.750711 6.701E-10 2.545E-6 0.2349399 0.2496581 -669.456176 -669.4552318 -669.514416 8.6795349,-1.5334524,-7.1460826,3.501014,2.9352618,-4.7647623 C01 [X(C9H14B1N4O1)] 1.517132 0.6943326 -0.4202037 2.1988699 -0.1292391 -0.5222628 0.8729747 0.0579799 -0.3336772 -0.0331807 -0.1346011 0.1446288 0.0204351 -0.0811353 0.2486188 0.0461443 -0.0651328 -0.0428298 0.0056493 -0.0766083 -0.0306516 -0.03024 0.2403205 -0.0790939 -0.0730214 0.1923704 -0.1290792 0.0564697 -0.1422423 -0.0540495 0.0607881 -0.0201511 -0.0009387 -0.0364535 0.0854863 0.0448532 -0.0112387 0.0435434 0.1404548 0.0397978 -0.0061632 -0.0218231 -0.0151441 0.1166049 0.0393161 -0.0289101 0.0307897 0.1421696 -0.4150708 0.1546997 -0.1300009 -1.1175746 -0.3185822 0.3438101 0.5574378 0.1670045 -0.4336226 0.1355563 0.0036854 0.0262337 0.0278523 0.2409066 -0.0257026 -0.0236188 -0.0405246 0.2986615 -1.1589871 -0.1303269 0.2536674 0.6465094 -0.4064323 0.045167 -0.7691825 0.1207354 -0.1363466 0.1986977 -0.037593 0.023629 -0.114332 0.3145697 0.0004842 0.0811421 -0.0310176 0.2675568 0.3226673 0.1414185 0.0621579 0.0495036 0.251866 -0.2917797 -0.0163771 -0.3062392 0.2280547 0.2921191 -0.2071695 0.1894087 -0.1490377 0.1856892 -0.2125864 0.1188914 -0.2305893 0.04833 -0.2251356 -0.1081759 -0.135356 0.0563698 -0.0847559 0.2854972 0.0209183 0.3824774 0.0217398 -0.1021136 0.0075974 -0.1249572 0.0553383 0.0039738 0.0618717 -0.1355912 0.0285411 -0.096682 0.0039839 -0.0523337 -0.0047256 -0.0611087 -0.2274834 0.0948607 0.012372 0.0818864 0.0072139 -0.3903009 0.3867579 0.4553288 -0.003116 0.1772122 -0.0979062 0.6554374 -0.2985279 -0.0097893 -0.3523252 -0.034821 0.0247415 -0.2112379 -0.5283457 0.1119159 -0.0031498 0.2356968 -0.353439 -0.3884566 0.2797635 -0.1603403 0.2586711 -0.0705229 0.1189094 -0.2950543 -0.015723 -0.3380548 -0.0582954 -0.073431 0.0141742 0.0673823 0.0661276 -0.0536539 0.1128737 0.0007781 0.0200135 -0.030613 -0.0941603 -0.0580489 -0.1180869 -0.0598748 -0.0496687 -0.1100136 -0.0853748 0.0166127 0.0192214 -0.3157137 -0.2195594 -0.7214995 0.4797162 0.6504812 -0.3656019 0.3593881 0.1204686 -0.0222435 0.0277357 -0.0695407 -0.0076778 0.0390478 0.0013082 -0.0265792 -0.0526229 -0.0605368 1.0061138 -0.8278827 0.256551 0.4841174 -0.1239856 -0.6056552 0.4250135 -0.4255419 -0.027744 -0.0446302 -0.0423352 -0.0534911 -0.0675565 -0.0746095 0.0205173 0.0070237 0.0608015 0.1103487 -1.2656607 1.1088042 -0.0696354 0.3730966 -1.0043336 0.1581463 -0.5167594 0.7603845 -0.4986619 0.3045933 -0.0210263 0.0523174 -0.3197973 0.887117 -0.1411474 0.3082043 -0.5001681 0.5109575 -0.1260431 0.1002585 -0.0504009 0.0285944 0.0160439 0.0225421 -0.0483498 0.0534789 0.0479465 0.0190917 -0.1533917 -0.0136296 -0.0000236 -0.1983545 0.0145634 -0.0607606 -0.0273091 -0.0038251 0.0353516 -0.0542515 0.0718317 0.0453827 0.0106981 -0.0636402 -0.0506325 0.0621668 -0.076134 -0.0471713 -0.0617403 0.0351442 0.0037307 0.0370035 0.0330827 0.1335668 -0.0205822 -0.0056202 214.69685|14.5977284|172.3763493|0.0053756|-1.4580206|108.3806977 0.000004335 0.000001284 0.000003855 -0.000000505 -0.000000177 0.000000756 -0.000000500 -0.000001581 0.000000099 0.000000309 0.000000902 0.000002841 -0.000000272 -0.000000466 0.000001378 0.000000412 -0.000000530 0.000003619 0.000000065 0.000000275 0.000000278 -0.000002100 0.000003569 0.000000875 -0.000000807 -0.000001726 -0.000000906 -0.000000229 0.000001911 -0.000001302 -0.000001150 -0.000001628 -0.000002353 0.000000355 0.000000750 -0.000001988 0.000000477 0.000002010 -0.000001272 -0.000000672 -0.000000346 -0.000002905 0.000000603 -0.000002758 -0.000003256 -0.000000671 0.000000998 -0.000000020 0.000000026 -0.000000682 -0.000003155 -0.000001010 -0.000000530 -0.000002600 0.000000451 0.000000844 -0.000003535 0.000001075 -0.000012486 0.000004383 -0.000000075 0.000000333 -0.000002122 -0.000000078 0.000012487 -0.000002727 0.000000100 -0.000000685 0.000002303 -0.000002343 0.000000272 0.000001299 0.000000552 -0.000000335 0.000002219 0.000000243 0.000000588 0.000001429 0.000000137 0.000000450 0.000002638 0.000001100 0.000000957 0.000001240 0.000000174 -0.000003700 -0.000001068 190.93349999999998 AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17;20,25,22,24/E:(2,3)(4,5)(8,9)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2;1.3,3.3/rA:29nC3C3C3HHNHNHC3C3CHHBN2N2HHC3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;;s20;s20;s22;s22;s24;s25;s25;s25;s20;/rC:1.4888,-.3012,-.2156;3.2534,1.0395,-.6325;3.6906,.0171,.1471;3.7885,1.8856,-1.0512;4.68,-.1976,.5378;1.903,.8247,-.8427;1.2573,1.3839,-1.3868;2.5968,-.7915,.3895;2.5588,-1.6512,.9244;-2.0185,-.9114,-1.2026;-1.2412,-2.7096,.3776;-2.4273,-2.0698,-.3164;-2.7639,-.5925,-1.9549;-1.408,-3.7245,.7834;.0343,-.8036,-.0794;-.9089,-.3013,-1.1097;-.1052,-2.1491,.5101;-3.1359,-1.6898,.4478;-3.0034,-2.82,-.886;-.4672,.4992,1.6025;.4347,.4009,2.2115;-.799,1.7546,1.144;-.0638,2.5649,1.0404;-2.0371,2.0093,.6624;-2.0875,2.821,-.4795;-3.1442,3.0293,-.6934;-1.5667,3.7843,-.3167;-1.637,2.3025,-1.3442;-1.287,-.1775,1.8597; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C9H14BN4O)] 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 0 190.93349999999998 AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17;20,25,22,24/E:(2,3)(4,5)(8,9)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2;1.3,3.3/rA:29nC3C3C3HHNHNHC3C3CHHBN2N2HHC3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;;s20;s20;s22;s22;s24;s25;s25;s25;s20;/rC:1.4888,-.3012,-.2156;3.2534,1.0395,-.6325;3.6906,.0171,.1471;3.7885,1.8856,-1.0512;4.68,-.1976,.5378;1.903,.8247,-.8427;1.2573,1.3839,-1.3868;2.5968,-.7915,.3895;2.5588,-1.6512,.9244;-2.0185,-.9114,-1.2026;-1.2412,-2.7096,.3776;-2.4273,-2.0698,-.3164;-2.7639,-.5925,-1.9549;-1.408,-3.7245,.7834;.0343,-.8036,-.0794;-.9089,-.3013,-1.1097;-.1052,-2.1491,.5101;-3.1359,-1.6898,.4478;-3.0034,-2.82,-.886;-.4672,.4992,1.6025;.4347,.4009,2.2115;-.799,1.7546,1.144;-.0638,2.5649,1.0404;-2.0371,2.0093,.6624;-2.0875,2.821,-.4795;-3.1442,3.0293,-.6934;-1.5667,3.7843,-.3167;-1.637,2.3025,-1.3442;-1.287,-.1775,1.8597; chk=46_OMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 14 14 1 1 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 2 2 1 1 0 1 0 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "46_OMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 750 A 661 A 661 1003 750 55 54 983.9251779382 29 29 29 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 -0.0215365159 0.000000 2.255012 0.000000 2.254040 1.358000 0.000000 3.281565 1.085111 2.221869 0.000000 3.280556 2.221511 1.085209 2.767551 0.000000 1.353638 1.383507 2.197160 2.173524 3.265396 0.000000 2.065172 2.161525 3.184659 2.602166 4.233241 1.012771 0.000000 1.354284 2.197304 1.381679 3.265344 2.171312 2.147473 3.111568 0.000000 2.065677 3.185325 2.160653 4.233672 2.600378 3.111713 4.030836 1.013256 0.000000 3.694283 5.650145 5.939491 6.447247 6.957620 4.303629 4.004137 4.883625 5.101289 0.000000 3.688535 5.939500 5.640104 6.960953 6.434029 4.885271 5.110023 4.290615 3.982381 2.516868 0.000000 4.298128 6.483667 6.480620 7.404088 7.399219 5.235054 5.162341 5.231967 5.155190 1.514679 1.515836 0.000000 4.603839 6.373384 6.815441 7.063347 7.860084 5.002458 4.516477 5.854251 6.143468 1.105997 3.498723 2.231640 0.000000 4.594427 6.813928 6.356143 7.864005 7.040148 5.856775 6.157083 4.979574 4.478195 3.497205 1.105705 2.233075 4.375630 0.000000 1.544881 3.750434 3.754139 4.719116 4.725578 2.593415 2.826689 2.605080 2.845949 2.342432 2.338494 2.778251 3.375134 3.369938 0.000000 2.558989 4.398889 4.778726 5.181796 5.827593 3.040641 2.758426 3.844162 4.240861 1.269689 2.850003 2.462210 2.059145 3.943553 1.484380 0.000000 2.546084 4.770066 4.385528 5.820455 5.167986 3.834894 4.235221 3.026333 2.741686 2.850569 1.273609 2.466014 3.945569 2.062466 1.475618 2.585377 0.000000 4.874052 7.031318 7.043080 7.935826 7.957591 5.777372 5.666878 5.802924 5.714754 2.139686 2.152837 1.109311 2.667435 2.690402 3.333664 3.051792 3.065874 0.000000 5.193628 7.355804 7.343444 8.264348 8.242522 6.112098 6.006416 6.091279 5.965055 2.170933 2.171214 1.104119 2.482266 2.479982 3.734152 3.283436 3.286099 1.753209 0.000000 2.787885 4.373807 4.431475 5.203386 5.302179 3.420934 3.562667 3.539117 3.773711 3.502076 3.520714 3.758129 4.372744 4.404025 2.185743 2.862134 2.887488 3.639595 4.862229 0.000000 2.737722 4.054770 3.874233 4.908908 4.602376 3.415224 3.819821 3.068555 3.221715 4.404155 3.980822 4.548166 5.345709 4.738566 2.619069 3.650894 3.112666 4.497894 5.638186 1.092771 0.000000 3.362911 4.482136 4.916225 5.087375 5.847931 3.480324 3.281907 4.310835 4.787766 3.755133 4.550989 4.405652 4.355706 5.524599 2.955561 3.052521 4.015189 4.220106 5.468682 1.377063 2.119971 0.000000 3.493230 4.016077 4.624316 4.435751 5.512469 3.231484 3.005174 4.332152 4.966586 4.575631 5.444787 5.376555 5.121604 6.436589 3.551084 3.681304 4.743905 5.281241 6.430319 2.178530 2.510614 1.099086 0.000000 4.305987 5.532339 6.086114 6.073646 7.071454 4.380969 3.929803 5.421414 5.881356 3.465378 4.793968 4.212966 3.761276 5.769463 3.571150 3.122807 4.587733 3.864778 5.162627 2.372490 3.331191 1.352655 2.084621 0.000000 4.754773 5.632269 6.452962 5.977371 7.479701 4.476725 3.751793 5.978932 6.599980 3.802394 5.660202 4.905262 3.779634 6.700750 4.218942 3.396283 5.441536 4.722930 5.729247 3.514370 4.411393 2.330936 2.543839 1.401912 0.000000 5.725868 6.700193 7.516265 7.035502 8.552608 5.509689 4.749863 6.980690 7.553073 4.129819 6.140276 5.163001 3.853932 7.128047 5.017036 4.032688 6.123672 4.855110 5.854100 4.340383 5.306248 3.240526 3.565227 2.025921 1.098083 0.000000 5.102772 5.555838 6.484307 5.729110 7.457029 4.590758 3.857738 6.226683 6.935811 4.799899 6.539045 5.917057 4.824247 7.590678 4.865036 4.213546 6.166462 5.745704 6.782717 3.960360 4.673927 2.615911 2.363774 2.081053 1.107185 1.789038 0.000000 4.221863 5.100805 5.985875 5.449386 7.049647 3.868736 3.036885 5.523023 6.195461 3.239571 5.314367 4.560474 3.165999 6.395650 3.747115 2.713836 5.059826 4.625639 5.321356 3.647416 4.533428 2.682146 2.868849 2.067035 1.104299 1.795370 1.804622 0.000000 3.468042 5.320446 5.267536 6.204021 6.111680 4.299197 4.410342 4.197855 4.223339 3.232849 2.934280 3.101049 4.111476 3.708663 2.428542 2.995950 2.665497 2.774706 4.179400 1.093635 1.850020 2.117368 3.112617 2.603525 3.886359 4.500158 4.528945 4.066736 0.000000 C9H14BN4O(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 0 190.93349999999998 AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17;20,25,22,24/E:(2,3)(4,5)(8,9)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2;1.3,3.3/rA:29nC3C3C3HHNHNHC3C3CHHBN2N2HHC3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;;s20;s20;s22;s22;s24;s25;s25;s25;s20;/rC:1.4803,-.3665,-.2235;3.2976,.9012,-.6424;3.6945,-.1405,.133;3.8659,1.7256,-1.0606;4.6754,-.3971,.52;1.9388,.743,-.8489;1.3151,1.33,-1.3894;2.5689,-.9039,.3767;2.497,-1.7628,.9095;-2.0523,-.8283,-1.2009;-1.3452,-2.6615,.372;-2.5059,-1.9713,-.3166;-2.7861,-.4767,-1.9499;-1.5526,-3.6698,.7756;.0067,-.8086,-.084;-.9181,-.2649,-1.11;-.1866,-2.1489,.5024;-3.1958,-1.5644,.4509;-3.1143,-2.6954,-.8863;-.4353,.509,1.603;.4637,.3718,2.2089;-.7163,1.7783,1.1489;.0515,2.5579,1.0451;-1.9443,2.0854,.6719;-1.9646,2.9017,-.4676;-3.0124,3.1541,-.6776;-1.4038,3.8422,-.3039;-1.5386,2.3675,-1.3352;-1.2816,-.1339,1.861; 0.7649224 0.5219903 0.3727848 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= 745 745 745 745 745 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -670.089135153818 -670.260347111879 -0.171211958061 -670.437937326068 -0.177590214189 -670.438220605643 -0.000283279575 -670.438271573645 -0.000050968002 -670.438279963285 -0.000008389639 -670.438281145761 -0.000001182476 -670.438281444079 -0.000000298318 -670.438281584963 -0.000000140884 -670.438281645964 -0.000000061001 -670.438281664761 -0.000000018797 -670.438281671523 -0.000000006762 -670.438281672918 -0.000000001395 -670.438281673328 -0.000000000410 -670.438281673449 -0.000000000121 -670.438281673485 -0.000000000036 -670.438281673 16 0.7890 6.669492712546e+02 -3.530607224819e+03 1.209316030469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571722800 LenY= 1571159550 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. 0.7890 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 C C C H H N H N H C C C H H B N N H H C H C H O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 14 14 1 1 13 1 13 1 17 13 1 1 1 1 -0.01864 -0.00121 -0.00343 -0.00042 -0.00008 0.01103 -0.00140 0.01115 -0.00150 0.01046 0.01206 -0.00928 -0.00185 -0.00262 0.03799 -0.01232 -0.01765 0.01112 0.00503 -0.03698 0.00599 0.03439 -0.00740 0.02858 0.01350 -0.00009 0.00101 0.00056 0.00646 -20.95424 -1.36517 -3.85745 -1.88861 -0.36643 3.56482 -6.24133 3.60399 -6.70802 11.76292 13.55584 -10.42792 -8.28378 -11.71718 54.49439 -3.97912 -5.70198 49.69504 22.48018 -41.56734 26.78351 38.66377 -33.09091 -17.32352 15.18194 -0.41016 4.49322 2.49371 28.86471 -7.47700 -0.48713 -1.37644 -0.67390 -0.13075 1.27202 -2.22706 1.28599 -2.39359 4.19730 4.83706 -3.72094 -2.95586 -4.18098 19.44495 -1.41985 -2.03461 17.73242 8.02149 -14.83226 9.55702 13.79620 -11.80766 -6.18146 5.41729 -0.14635 1.60329 0.88982 10.29965 -6.98958 -0.45537 -1.28671 -0.62997 -0.12223 1.18910 -2.08188 1.20216 -2.23755 3.92369 4.52174 -3.47838 -2.76317 -3.90843 18.17737 -1.32729 -1.90198 16.57648 7.49858 -13.86537 8.93402 12.89685 -11.03794 -5.77850 5.06415 -0.13681 1.49878 0.83181 9.62823 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 -0.067248 -0.009152 0.003578 0.000438 0.002511 -0.086368 -0.001442 -0.095785 -0.007599 -0.040362 -0.069697 -0.001271 0.000335 -0.010390 -0.074697 0.032761 0.061790 0.002507 0.001298 0.058542 -0.008752 -0.225809 0.001834 -0.156307 -0.006303 0.000769 -0.003295 -0.002150 -0.007335 0.010637 -0.001971 0.000457 0.000573 -0.001060 -0.018936 0.001330 -0.021407 0.006406 0.004296 -0.036998 0.000830 -0.003682 0.010813 0.000686 -0.001108 0.017491 -0.000871 0.000038 0.049563 0.009028 -0.185698 0.001672 0.044092 0.005059 -0.000618 0.004558 -0.002924 0.005195 0.056612 0.011123 -0.004035 -0.001012 -0.001451 0.105304 0.000112 0.117193 0.001193 0.036066 0.106695 0.000441 0.003347 -0.000423 0.074011 -0.031653 -0.079280 -0.001636 -0.001336 -0.108106 -0.000276 0.411507 -0.003507 0.112214 0.001244 -0.000151 -0.001262 0.005073 0.002140 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 -0.000878 -0.000080 0.001466 0.002570 -0.000338 -0.019103 -0.008740 -0.028886 -0.001755 -0.041997 -0.040378 -0.000273 -0.005128 0.002434 -0.031136 0.042375 0.032090 -0.000125 0.001992 0.035317 -0.001233 -0.076964 0.030809 -0.069479 -0.004792 -0.003107 -0.001317 -0.001343 -0.007198 0.003530 -0.003812 0.001488 -0.001766 0.000915 -0.034521 0.000027 -0.042836 -0.000302 -0.044912 -0.078854 -0.000450 0.006226 -0.005276 -0.046320 0.033395 0.046143 -0.001796 0.002015 0.073199 -0.004961 -0.215642 -0.016444 -0.088089 0.004594 0.003076 0.000554 0.002238 0.002310 0.091989 0.016923 -0.000155 -0.000814 -0.000202 0.120307 -0.002895 0.140424 -0.007132 0.079921 0.100404 0.002340 -0.000010 -0.004579 0.131030 -0.055261 -0.079851 -0.000247 0.000170 -0.114509 -0.003472 0.277368 0.008004 0.235751 -0.014145 -0.002264 -0.004432 -0.002816 -0.002299 0.9294 0.2842 -0.2354 -0.3688 0.7353 -0.5686 0.0115 0.6153 0.7882 -0.0684 -0.0601 0.1285 -9.18 -8.059 17.239 -3.276 -2.876 6.151 -3.062 -2.688 5.75 1 C 13 -0.3844 0.7423 -0.5488 0.9178 0.3711 -0.141 -0.099 0.5579 0.824 -0.0144 -0.0086 0.023 -1.938 -1.154 3.091 -0.691 -0.412 1.103 -0.646 -0.385 1.031 2 C 13 -0.2 0.0923 0.9754 -0.318 0.9355 -0.1538 0.9267 0.341 0.1578 -0.0044 -0.0 0.0044 -0.584 -0.002 0.587 -0.209 -0.001 0.209 -0.195 -0.001 0.196 3 C 13 0.7004 -0.4246 0.5737 -0.2132 0.6427 0.7359 0.6811 0.6377 -0.3596 -0.0026 -0.0012 0.0038 -1.369 -0.646 2.015 -0.489 -0.231 0.719 -0.457 -0.216 0.672 4 H 1 -0.1926 0.2082 0.9589 0.1388 0.9732 -0.1835 0.9714 -0.0978 0.2163 -0.0017 -0.0011 0.0027 -0.895 -0.571 1.467 -0.32 -0.204 0.523 -0.299 -0.191 0.489 5 H 1 0.6883 -0.5619 0.4589 0.711 0.6481 -0.2728 -0.1441 0.514 0.8456 -0.0938 -0.0905 0.1843 -3.617 -3.492 7.109 -1.291 -1.246 2.537 -1.207 -1.165 2.371 6 N 14 0.729 0.6548 0.1996 -0.3066 0.0516 0.9504 -0.612 0.7541 -0.2384 -0.0093 -1.0E-4 0.0093 -4.953 -0.029 4.982 -1.768 -0.01 1.778 -1.652 -0.01 1.662 7 H 1 0.3489 0.8247 -0.4451 0.9225 -0.2187 0.3179 -0.1649 0.5216 0.8371 -0.1094 -0.1037 0.2131 -4.22 -3.999 8.219 -1.506 -1.427 2.933 -1.408 -1.334 2.742 8 N 14 0.9574 0.2126 0.1953 -0.2809 0.5301 0.8 -0.0665 0.8208 -0.5673 -0.0081 -0.0034 0.0115 -4.296 -1.828 6.124 -1.533 -0.652 2.185 -1.433 -0.61 2.043 9 H 1 0.7412 0.6467 -0.18 0.5734 -0.4706 0.6706 -0.3489 0.6003 0.7196 -0.0661 -0.0584 0.1245 -8.869 -7.84 16.709 -3.165 -2.797 5.962 -2.958 -2.615 5.573 10 C 13 0.9459 0.1379 0.2938 0.011 0.8911 -0.4537 -0.3243 0.4323 0.8414 -0.1001 -0.0886 0.1887 -13.429 -11.891 25.32 -4.792 -4.243 9.035 -4.479 -3.966 8.446 11 C 13 0.3177 -0.6168 0.7202 0.941 0.2984 -0.1595 -0.1166 0.7284 0.6752 -0.0018 -0.0013 0.003 -0.236 -0.172 0.408 -0.084 -0.061 0.146 -0.079 -0.057 0.136 12 C 13 0.6414 0.6888 -0.3378 -0.3986 0.6754 0.6204 0.6555 -0.2632 0.7078 -0.0085 -7.0E-4 0.0091 -4.509 -0.355 4.864 -1.609 -0.127 1.736 -1.504 -0.118 1.623 13 H 1 0.9209 -0.0195 0.3894 -0.3469 0.4149 0.8412 0.1779 0.9097 -0.3753 -0.0127 -5.0E-4 0.0132 -6.761 -0.27 7.031 -2.413 -0.096 2.509 -2.255 -0.09 2.345 14 H 1 -0.2313 0.7456 -0.6249 0.95 0.3115 0.02 -0.2095 0.5891 0.7804 -0.0995 -0.0859 0.1854 -17.031 -14.704 31.735 -6.077 -5.247 11.324 -5.681 -4.905 10.586 15 B 11 -0.381 0.5895 0.7123 0.4677 -0.5416 0.6985 0.7976 0.5992 -0.0694 -0.0953 0.0336 0.0617 -3.674 1.294 2.379 -1.311 0.462 0.849 -1.225 0.432 0.794 16 N 14 -0.2676 0.479 0.836 -0.2848 0.7896 -0.5436 0.9205 0.3835 0.0749 -0.1398 0.0609 0.0789 -5.392 2.348 3.044 -1.924 0.838 1.086 -1.799 0.783 1.015 17 N 14 0.3447 0.1821 0.9209 -0.0567 0.9832 -0.1732 0.937 -0.0075 -0.3492 -0.0024 -8.0E-4 0.0032 -1.258 -0.438 1.695 -0.449 -0.156 0.605 -0.42 -0.146 0.566 18 H 1 -0.5521 0.351 0.7563 -0.2442 0.7992 -0.5492 0.7972 0.4879 0.3556 -0.0027 -7.0E-4 0.0034 -1.456 -0.367 1.823 -0.519 -0.131 0.65 -0.486 -0.122 0.608 19 H 1 -0.3058 0.4405 0.8441 0.9468 0.2339 0.221 -0.1001 0.8668 -0.4886 -0.1944 0.0843 0.11 -26.084 11.319 14.765 -9.307 4.039 5.269 -8.701 3.776 4.925 20 C 13 0.8898 0.1283 0.438 -0.4558 0.2993 0.8383 0.0235 0.9455 -0.3248 -0.0114 0.0012 0.0102 -6.067 0.631 5.437 -2.165 0.225 1.94 -2.024 0.21 1.813 21 H 1 -0.5726 0.69 -0.4427 0.7735 0.6337 -0.0129 -0.2716 0.3498 0.8966 -0.2998 -0.2853 0.585 -40.227 -38.281 78.508 -14.354 -13.66 28.014 -13.418 -12.769 26.187 22 C 13 0.6559 -0.6029 0.4542 -0.1895 0.451 0.8722 0.7307 0.6581 -0.1815 -0.0379 0.0042 0.0337 -20.208 2.244 17.964 -7.211 0.801 6.41 -6.741 0.748 5.992 23 H 1 0.9525 -0.0237 0.3035 0.2108 0.7706 -0.6015 -0.2196 0.6369 0.739 -0.1826 -0.1589 0.3416 13.216 11.501 -24.717 4.716 4.104 -8.82 4.408 3.836 -8.245 24 O 17 -0.0918 0.6392 0.7635 0.9633 0.2511 -0.0945 -0.2521 0.7269 -0.6388 -0.0111 -0.008 0.0192 -1.496 -1.074 2.57 -0.534 -0.383 0.917 -0.499 -0.358 0.857 25 C 13 0.7045 0.6775 -0.2116 -0.2593 0.5231 0.8119 0.6607 -0.5171 0.5442 -0.0031 -0.0026 0.0057 -1.677 -1.383 3.06 -0.598 -0.493 1.092 -0.559 -0.461 1.021 26 H 1 0.4872 0.4707 0.7356 0.8628 -0.1292 -0.4888 -0.135 0.8728 -0.4691 -0.0037 -0.0034 0.0071 -1.991 -1.821 3.811 -0.71 -0.65 1.36 -0.664 -0.607 1.271 27 H 1 0.4182 0.892 0.1718 0.8652 -0.3334 -0.3746 0.2768 -0.3053 0.9111 -0.0041 -0.0026 0.0067 -2.185 -1.388 3.573 -0.78 -0.495 1.275 -0.729 -0.463 1.192 28 H 1 PT5643.100S 2024-09-26T17:52:52.000 -19.26027 -14.49978 -14.49969 -14.37849 -14.37768 -10.34353 -10.34186 -10.34099 -10.32006 -10.31361 -10.30558 -10.30417 -10.27854 -10.25810 -6.80783 -1.15364 -1.15162 -1.01883 -0.99398 -0.94207 -0.88167 -0.84797 -0.82091 -0.76604 -0.76115 -0.72980 -0.69089 -0.67133 -0.66023 -0.63292 -0.58938 -0.58426 -0.56114 -0.55412 -0.55269 -0.54519 -0.54034 -0.53888 -0.52410 -0.51075 -0.50432 -0.47635 -0.46142 -0.45848 -0.42732 -0.42379 -0.42061 -0.40775 -0.37687 -0.37166 -0.34618 -0.33835 -0.30308 -0.27642 -0.17101 0.07025 0.07701 0.08219 0.08547 0.10045 0.12206 0.13009 0.14119 0.14711 0.15547 0.16099 0.17021 0.17251 0.17788 0.18470 0.18906 0.19827 0.20315 0.21236 0.22172 0.22542 0.23561 0.24621 0.24986 0.25407 0.27179 0.27581 0.28164 0.28648 0.29259 0.30107 0.30519 0.31757 0.32080 0.32482 0.33265 0.33698 0.34523 0.35329 0.36201 0.36830 0.37899 0.38580 0.39333 0.39769 0.40427 0.41335 0.42369 0.42637 0.43127 0.43618 0.44362 0.45307 0.45916 0.46380 0.46860 0.47267 0.47714 0.48005 0.48723 0.49059 0.49459 0.50121 0.50874 0.51106 0.51553 0.52228 0.53145 0.53323 0.53840 0.54441 0.54562 0.55400 0.56439 0.56784 0.57528 0.58142 0.58934 0.59197 0.60226 0.60308 0.60900 0.61812 0.62287 0.63079 0.64467 0.64591 0.65597 0.66808 0.67006 0.68024 0.69342 0.69795 0.71001 0.71920 0.72152 0.73327 0.73874 0.75266 0.76345 0.76743 0.77759 0.78309 0.79488 0.80099 0.80564 0.82433 0.83014 0.83282 0.85417 0.85429 0.86902 0.87393 0.89079 0.89858 0.91788 0.92842 0.93093 0.94449 0.95220 0.95849 0.95978 0.96609 0.97930 1.00126 1.00364 1.01104 1.02061 1.02597 1.02800 1.03276 1.04157 1.05477 1.06554 1.07406 1.08041 1.09353 1.09900 1.10447 1.11404 1.12669 1.13162 1.13631 1.14015 1.14583 1.15226 1.16668 1.17379 1.17579 1.19560 1.20201 1.21151 1.21872 1.23556 1.24363 1.25026 1.25381 1.25808 1.26984 1.27401 1.28361 1.28888 1.29095 1.30725 1.31846 1.33394 1.34973 1.35613 1.36712 1.36859 1.37476 1.38706 1.39221 1.40068 1.41549 1.42390 1.42755 1.44031 1.44817 1.45372 1.47240 1.47516 1.48749 1.49238 1.50948 1.51997 1.52234 1.52519 1.52835 1.53687 1.54265 1.54991 1.55760 1.56511 1.57660 1.57868 1.59313 1.59692 1.61596 1.61987 1.63143 1.63422 1.64551 1.64781 1.65798 1.66648 1.68583 1.69883 1.70204 1.71258 1.71682 1.72577 1.74186 1.75010 1.75792 1.77233 1.78357 1.80238 1.81248 1.82612 1.83749 1.84865 1.86566 1.87339 1.87901 1.89476 1.90315 1.90977 1.92273 1.92735 1.93821 1.94190 1.96359 1.97101 1.98796 1.98979 2.01859 2.02283 2.04795 2.06203 2.07522 2.09074 2.10047 2.12176 2.15107 2.15824 2.16852 2.18193 2.18542 2.21852 2.22727 2.24491 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-670.4382817 S2=0.789028 S2-1=0. 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