Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 83 84 373 (5D, 7F) def2SVP 99 99 C1[X(C10H13BF6N5)] C1[X(C10H13BF6N5)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 314.94191919999986 0 2 AuxInfo=1/0/N:17,18,1,2,16,28,29,3,30,31,32,33,34,35,21,22,26,25;13,6,10,5;27/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,17.2,18.2;1.3;/rA:35nC3C3BHNCHHHCHHC3HHC3C3C3HHNNHHN2N2H0CCFFFFFF/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;;s1;s2;s28;s28;s28;s29;s29;s29;/rC:-1.0938,-1.0067,.2902;-.9605,.0718,-.7005;.9802,-.607,-.0839;.5023,2.8075,-.5339;1.2535,2.7334,1.4565;2.653,2.9642,1.2099;3.0255,2.3641,.3513;2.8315,4.0264,.9874;3.247,2.6936,2.0957;.36,3.2812,.4553;-.6828,3.1114,.7527;.5255,4.3659,.368;.9339,1.4994,1.996;-.1377,1.3385,2.1605;1.5618,1.2019,2.845;2.4423,-1.0675,-.3793;4.3816,-2.1947,-.3142;4.5171,-1.1962,-1.2264;5.0808,-2.9596,.0078;5.357,-.9204,-1.8556;3.1007,-2.0906,.1892;3.3132,-.5201,-1.2438;2.651,-2.6932,.871;3.0515,.2634,-1.8329;.2851,.3061,-.9986;.0637,-1.4872,.6421;1.203,.3962,1.0324;-2.3836,-1.5815,.8221;-2.0774,.9068,-1.2742;-3.2511,-.6132,1.1558;-2.9924,-2.3562,-.086;-2.1814,-2.3253,1.9062;-2.5545,1.778,-.3642;-3.1124,.1587,-1.672;-1.6711,1.6231,-2.3199; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=13_TS_TMA.log chk=13_TS_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 1 0 0 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 10 10 13 13 13 16 16 17 17 17 18 18 21 22 28 28 28 29 29 29 2 26 28 25 29 16 25 26 27 10 6 10 13 7 8 9 11 12 14 15 27 21 22 18 19 21 20 22 23 24 30 31 32 33 34 35 1.4705 1.3018 1.5089 1.302 1.5079 1.5611 1.4675 1.4636 1.5173 1.1059 1.4397 1.4494 1.3842 1.1118 1.0998 1.1003 1.0976 1.1007 1.096 1.0971 1.4893 1.3429 1.3436 1.3593 1.0851 1.3802 1.0851 1.3809 1.015 1.0146 1.3422 1.3399 1.3302 1.3471 1.3376 1.331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 26 1 1 25 16 16 16 25 25 26 6 6 10 5 5 5 7 7 8 4 4 4 5 5 11 5 5 5 14 14 15 3 3 21 18 18 19 17 17 20 16 16 17 16 16 18 2 1 3 1 1 1 30 30 31 2 2 2 33 33 34 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 25 26 27 28 28 28 28 28 28 29 29 29 29 29 29 26 28 28 25 29 29 25 26 27 26 27 27 10 13 13 7 8 9 8 9 9 5 11 12 11 12 12 14 15 27 15 27 27 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 3 3 13 30 31 32 31 32 32 33 34 35 34 35 35 111.8565 126.4659 121.609 111.8974 126.5365 121.4527 120.6121 120.1959 101.349 112.7549 96.7059 97.1576 114.8563 115.7293 117.6397 111.8008 110.3174 110.3309 108.1024 107.9418 108.233 112.124 107.3515 109.3841 109.8779 109.5469 108.4693 114.5274 114.2864 111.4971 113.8082 99.4926 101.3257 127.1425 127.4898 105.3649 130.746 106.3706 122.8829 130.7695 106.3311 122.8989 110.9819 121.2983 127.6879 110.9512 121.3991 127.6063 101.448 101.5771 159.9291 111.4255 111.6958 111.736 106.9755 107.4007 107.3443 111.312 112.117 111.7674 106.7695 106.9071 107.672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 26 26 28 28 2 28 2 2 2 26 26 26 1 29 1 1 1 25 25 25 25 25 26 26 27 27 16 26 27 16 25 27 16 25 26 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 5 14 15 3 3 22 22 3 3 21 21 19 19 21 21 18 18 19 19 17 17 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 2 2 2 2 26 26 28 28 28 28 28 28 25 25 29 29 29 29 29 29 16 16 16 16 16 16 25 25 25 26 26 26 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 27 27 27 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 25 29 25 29 3 3 30 31 32 30 31 32 3 3 33 34 35 33 34 35 21 22 21 22 21 22 2 2 2 1 1 1 13 13 13 7 8 9 7 8 9 4 11 12 4 11 12 14 15 27 14 15 27 3 3 3 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 -0.2349 -176.3786 -177.24 6.6162 4.197 -178.6309 -45.9937 73.5886 -166.1452 137.2703 -103.1474 17.1189 -3.854 172.5142 72.1593 -47.3686 -168.374 -103.6458 136.8263 15.8208 -164.9936 15.7051 -15.1918 165.5069 90.1057 -89.1956 158.5596 6.6871 -93.9951 -158.8285 -6.8258 93.5611 165.23 42.099 -71.935 -70.6611 49.667 169.2046 71.5977 -168.0742 -48.5366 64.0524 -176.6515 -57.5842 -77.453 41.8431 160.9104 -179.0536 47.1024 -67.0572 -37.8783 -171.7222 74.1181 -88.6142 32.5985 149.3999 -179.5894 2.315 -0.1644 -178.26 179.6139 -2.6066 0.1916 177.971 0.0443 179.7628 -179.6769 0.0417 0.0769 178.0206 -179.6715 -1.7279 -0.1479 -177.7554 179.5982 1.9907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 395 A 373 A 641 395 2005.0541908871 35 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 173 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01720 0.00034 0.00135 0.00175 0.00205 0.00273 0.00412 0.00706 0.00863 0.00982 0.01086 0.01302 0.01338 0.01467 0.01780 0.02081 0.02426 0.02490 0.02924 0.03373 0.03803 0.04021 0.04429 0.04605 0.05562 0.05584 0.06028 0.06071 0.06227 0.06420 0.06533 0.08575 0.09784 0.10453 0.10572 0.10899 0.11160 0.12413 0.12749 0.12906 0.13174 0.13399 0.13546 0.13835 0.14632 0.14821 0.15883 0.16373 0.17283 0.17501 0.17539 0.18061 0.20474 0.20810 0.22021 0.23413 0.24010 0.24358 0.24686 0.25445 0.25549 0.26194 0.27060 0.27276 0.27628 0.31362 0.31609 0.31648 0.33036 0.34220 0.34412 0.34556 0.35117 0.35319 0.35704 0.35989 0.36570 0.37037 0.38024 0.38483 0.38603 0.39100 0.39285 0.39688 0.40511 0.41920 0.42492 0.42803 0.45721 0.47518 0.47855 0.48621 0.48707 0.55174 0.55708 0.56129 0.59272 0.61021 0.69470 7.386572048e-10 0.00000000e+00 Linear search 1 2 0.00028353 0.00000020 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.81473 2.42539 2.85704 2.42630 2.85747 2.98423 2.84306 2.83807 2.45756 2.08733 2.73488 2.72838 2.58559 2.08683 2.07827 2.07899 2.07640 2.07918 2.06527 2.06600 3.54060 2.53393 2.53439 2.56680 2.05042 2.61080 2.05041 2.61181 1.91773 1.91676 2.53969 2.52943 2.51009 2.54114 2.52705 2.51270 1.95394 2.19875 2.12959 1.95461 2.20705 2.12030 2.00922 1.99349 1.87040 1.90537 1.81945 1.85015 2.02833 2.06655 2.07399 1.95676 1.91414 1.91317 1.89612 1.89355 1.88874 1.96426 1.88670 1.88176 1.91628 1.91921 1.89394 2.03349 2.02978 1.85626 2.05397 1.68112 1.71823 2.21556 2.22952 1.83797 2.28343 1.85470 2.14504 2.28368 1.85452 2.14497 1.93905 2.11541 2.22776 1.93854 2.11953 2.22416 1.79866 1.80042 2.84066 1.93946 1.94714 1.95248 1.86856 1.87532 1.87682 1.93988 1.95233 1.94981 1.86885 1.86830 1.88037 -0.00506 -3.09369 -3.10150 0.09306 0.09040 -3.09429 -0.83209 1.25178 -2.92813 2.35890 -1.84041 0.26286 -0.08309 3.00854 1.31620 -0.77179 -2.88139 -1.76779 2.42741 0.31780 -2.68516 0.47708 -0.46011 2.70213 1.58349 -1.53745 2.40635 0.13758 -1.83325 -2.41792 -0.14061 1.81004 2.85853 0.72104 -1.28903 -1.30957 0.79833 2.86963 1.33157 -2.84372 -0.77243 1.18493 -2.99586 -0.91321 -1.45398 0.64841 2.73106 3.09729 0.55520 -1.33690 -0.55798 -3.10007 1.29101 -0.14438 1.95064 -2.25079 -3.12353 0.06178 0.00113 -3.09674 3.12358 -0.06168 -0.00090 3.09703 0.00043 3.13685 -3.13607 0.00036 -0.00095 3.09342 -3.13795 -0.04358 0.00033 -3.09433 3.13727 0.04261 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -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 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 2.81474 2.42538 2.85705 2.42629 2.85747 2.98423 2.84308 2.83809 2.45749 2.08733 2.73488 2.72838 2.58560 2.08683 2.07827 2.07899 2.07640 2.07919 2.06527 2.06600 3.54091 2.53392 2.53439 2.56680 2.05042 2.61080 2.05041 2.61181 1.91773 1.91676 2.53970 2.52943 2.51009 2.54115 2.52704 2.51270 1.95394 2.19876 2.12958 1.95461 2.20706 2.12029 2.00920 1.99347 1.87045 1.90536 1.81948 1.85014 2.02831 2.06653 2.07402 1.95676 1.91414 1.91317 1.89612 1.89355 1.88874 1.96426 1.88671 1.88175 1.91628 1.91921 1.89394 2.03350 2.02977 1.85628 2.05397 1.68114 1.71819 2.21556 2.22952 1.83797 2.28343 1.85470 2.14504 2.28368 1.85452 2.14497 1.93905 2.11541 2.22776 1.93854 2.11953 2.22416 1.79867 1.80042 2.84055 1.93946 1.94715 1.95247 1.86857 1.87532 1.87682 1.93986 1.95234 1.94981 1.86886 1.86830 1.88037 -0.00506 -3.09368 -3.10153 0.09303 0.09041 -3.09424 -0.83204 1.25185 -2.92806 2.35891 -1.84039 0.26289 -0.08310 3.00853 1.31657 -0.77142 -2.88103 -1.76742 2.42777 0.31817 -2.68515 0.47711 -0.46016 2.70210 1.58345 -1.53748 2.40630 0.13760 -1.83324 -2.41787 -0.14062 1.81005 2.85981 0.72231 -1.28776 -1.30954 0.79836 2.86966 1.33158 -2.84371 -0.77241 1.18466 -2.99613 -0.91348 -1.45422 0.64818 2.73082 3.09749 0.55538 -1.33667 -0.55781 -3.09992 1.29121 -0.14575 1.94929 -2.25214 -3.12352 0.06181 0.00113 -3.09673 3.12357 -0.06166 -0.00090 3.09705 0.00043 3.13686 -3.13608 0.00035 -0.00094 3.09341 -3.13795 -0.04360 0.00034 -3.09436 3.13728 0.04258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001020 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.478041e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 10 10 13 13 13 16 16 17 17 17 18 18 21 22 28 28 28 29 29 29 2 26 28 25 29 16 25 26 27 10 6 10 13 7 8 9 11 12 14 15 27 21 22 18 19 21 20 22 23 24 30 31 32 33 34 35 1.4895 1.2835 1.5119 1.2839 1.5121 1.5792 1.5045 1.5018 1.3005 1.1046 1.4472 1.4438 1.3682 1.1043 1.0998 1.1002 1.0988 1.1003 1.0929 1.0933 1.8736 1.3409 1.3411 1.3583 1.085 1.3816 1.085 1.3821 1.0148 1.0143 1.3439 1.3385 1.3283 1.3447 1.3373 1.3297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 26 1 1 25 16 16 16 25 25 26 6 6 10 5 5 5 7 7 8 4 4 4 5 5 11 5 5 5 14 14 15 3 3 21 18 18 19 17 17 20 16 16 17 16 16 18 2 1 3 1 1 1 30 30 31 2 2 2 33 33 34 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 25 26 27 28 28 28 28 28 28 29 29 29 29 29 29 26 28 28 25 29 29 25 26 27 26 27 27 10 13 13 7 8 9 8 9 9 5 11 12 11 12 12 14 15 27 15 27 27 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 3 3 13 30 31 32 31 32 32 33 34 35 34 35 35 111.9525 125.9792 122.0166 111.9906 126.4545 121.4845 115.12 114.2185 107.1663 109.1699 104.247 106.0055 116.2149 118.4046 118.8309 112.1141 109.6722 109.6166 108.6395 108.4927 108.2167 112.5435 108.1001 107.8168 109.7946 109.9625 108.5146 116.5106 116.2976 106.3559 117.6838 96.3211 98.4474 126.9424 127.7419 105.3077 130.831 106.2665 122.9018 130.8454 106.2564 122.8976 111.0993 121.2043 127.6412 111.0701 121.44 127.4351 103.0557 103.1562 162.758 111.1231 111.5631 111.869 107.0606 107.448 107.5338 111.1468 111.8601 111.716 107.0774 107.0455 107.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 26 26 28 28 2 28 2 2 2 26 26 26 1 29 1 1 1 25 25 25 25 25 26 26 27 27 16 26 27 16 25 27 16 25 26 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 5 14 15 3 3 22 22 3 3 21 21 19 19 21 21 18 18 19 19 17 17 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 2 2 2 2 26 26 28 28 28 28 28 28 25 25 29 29 29 29 29 29 16 16 16 16 16 16 25 25 25 26 26 26 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 27 27 27 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 25 29 25 29 3 3 30 31 32 30 31 32 3 3 33 34 35 33 34 35 21 22 21 22 21 22 2 2 2 1 1 1 13 13 13 7 8 9 7 8 9 4 11 12 4 11 12 14 15 27 14 15 27 3 3 3 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 -0.29 -177.2551 -177.7028 5.332 5.1796 -177.2895 -47.675 71.7218 -167.7692 135.1553 -105.4479 15.061 -4.7608 172.3769 75.4129 -44.2201 -165.0913 -101.2869 139.0801 18.2088 -153.8486 27.3347 -26.3626 154.8208 90.7271 -88.0896 137.8736 7.8828 -105.0376 -138.5364 -8.0562 103.7076 163.7816 41.3126 -73.8562 -75.0326 45.741 164.4174 76.2933 -162.9332 -44.2568 67.8916 -171.6504 -52.3233 -83.3067 37.1513 156.4784 177.4619 31.8104 -76.5988 -31.9696 -177.6211 73.9697 -8.2725 111.7635 -128.9608 -178.9651 3.5398 0.0647 -177.4304 178.9682 -3.5339 -0.0513 177.4467 0.0244 179.7285 -179.6836 0.0205 -0.0542 177.24 -179.7911 -2.4969 0.0192 -177.2923 179.7526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0288747515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.94191919999986 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0.3218928 0.2055752 0.1806565 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= 393 393 393 393 393 MxSgAt= 35 MxSgA2= 35. 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= 393 393 393 393 393 MxSgAt= 35 MxSgA2= 35. 1 0.7637 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10599 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 4.83D-14 1.00D-09 XBig12= 2.14D-01 1.59D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.83D-14 1.00D-09 XBig12= 4.26D-02 4.38D-02. 102 vectors produced by pass 2 Test12= 4.83D-14 1.00D-09 XBig12= 1.89D-03 1.01D-02. 102 vectors produced by pass 3 Test12= 4.83D-14 1.00D-09 XBig12= 3.60D-05 1.19D-03. 102 vectors produced by pass 4 Test12= 4.83D-14 1.00D-09 XBig12= 5.61D-07 7.72D-05. 102 vectors produced by pass 5 Test12= 4.83D-14 1.00D-09 XBig12= 6.47D-09 7.80D-06. 102 vectors produced by pass 6 Test12= 4.83D-14 1.00D-09 XBig12= 6.24D-11 6.94D-07. 83 vectors produced by pass 7 Test12= 4.83D-14 1.00D-09 XBig12= 5.47D-13 5.35D-08. 17 vectors produced by pass 8 Test12= 4.83D-14 1.00D-09 XBig12= 4.47D-15 4.27D-09. 3 vectors produced by pass 9 Test12= 4.83D-14 1.00D-09 XBig12= 3.98D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 817 with 108 vectors. 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0.0751 -0.6647 0.7433 -0.0709 -0.0672 0.1381 -9.52 -9.012 18.533 -3.397 -3.216 6.613 -3.176 -3.006 6.182 2 C 13 0.9574 -0.0563 -0.2833 0.2268 0.7541 0.6163 0.1789 -0.6543 0.7348 -0.0584 -0.056 0.1144 -9.998 -9.595 19.593 -3.568 -3.424 6.991 -3.335 -3.201 6.536 3 B 11 0.9587 0.0589 -0.2784 -0.2107 0.8044 -0.5554 0.1913 0.5911 0.7836 -0.0037 2.0E-4 0.0035 -1.975 0.094 1.881 -0.705 0.033 0.671 -0.659 0.031 0.628 4 H 1 -0.5012 0.6659 0.5526 0.8525 0.2707 0.4471 -0.1481 -0.6952 0.7034 -0.1869 -0.1852 0.3721 -7.208 -7.143 14.351 -2.572 -2.549 5.121 -2.404 -2.383 4.787 5 N 14 0.0689 -0.1867 0.98 0.3443 0.9264 0.1523 0.9363 -0.327 -0.1281 -0.0078 -0.0047 0.0125 -1.047 -0.636 1.683 -0.374 -0.227 0.6 -0.349 -0.212 0.561 6 C 13 0.4938 0.4887 0.7192 -0.0362 0.8379 -0.5446 0.8688 -0.2429 -0.4314 -0.0038 -0.0016 0.0053 -2.016 -0.829 2.845 -0.719 -0.296 1.015 -0.673 -0.276 0.949 7 H 1 0.6201 0.4932 0.6101 -0.3098 -0.5606 0.768 0.7208 -0.6652 -0.1948 -0.0036 -0.0025 0.0061 -1.912 -1.349 3.261 -0.682 -0.481 1.163 -0.638 -0.45 1.088 8 H 1 -0.151 0.2937 0.9439 0.3252 0.9165 -0.2332 0.9335 -0.2717 0.2339 -0.0037 -0.0026 0.0064 -1.998 -1.408 3.406 -0.713 -0.503 1.215 -0.666 -0.47 1.136 9 H 1 0.8785 -0.0736 -0.472 -0.093 0.9428 -0.3201 0.4686 0.3251 0.8214 -0.0066 -9.0E-4 0.0075 -0.886 -0.12 1.006 -0.316 -0.043 0.359 -0.295 -0.04 0.335 10 C 13 -0.5042 0.1987 0.8404 -0.3803 0.8226 -0.4226 0.7753 0.5327 0.3392 -0.0043 -6.0E-4 0.0049 -2.283 -0.331 2.614 -0.815 -0.118 0.933 -0.762 -0.11 0.872 11 H 1 0.8891 -0.0104 -0.4576 0.3775 -0.5486 0.746 0.2588 0.836 0.4838 -0.0033 -0.0024 0.0057 -1.753 -1.275 3.027 -0.625 -0.455 1.08 -0.585 -0.425 1.01 12 H 1 0.0099 0.7198 0.6941 0.9686 -0.1794 0.1722 -0.2484 -0.6706 0.6989 -0.1732 -0.1683 0.3414 -23.237 -22.58 45.818 -8.292 -8.057 16.349 -7.751 -7.532 15.283 13 C 13 0.203 0.7318 0.6506 -0.084 -0.649 0.7562 0.9756 -0.2081 -0.0703 -0.0226 -7.0E-4 0.0233 -12.035 -0.387 12.422 -4.294 -0.138 4.432 -4.014 -0.129 4.144 14 H 1 0.698 -0.6425 -0.3162 0.4177 0.724 -0.5489 0.5816 0.2511 0.7738 -0.0211 -0.0037 0.0249 -11.275 -1.992 13.267 -4.023 -0.711 4.734 -3.761 -0.664 4.425 15 H 1 0.9878 -0.0336 0.1522 -0.0816 0.72 0.6891 -0.1327 -0.6931 0.7085 -0.0122 -0.0058 0.018 -1.637 -0.773 2.409 -0.584 -0.276 0.86 -0.546 -0.258 0.804 16 C 13 -0.2371 0.6891 0.6848 0.9529 0.302 0.0261 0.1888 -0.6587 0.7283 -0.004 -0.001 0.005 -0.542 -0.135 0.677 -0.193 -0.048 0.242 -0.181 -0.045 0.226 17 C 13 0.0365 0.7545 0.6553 0.9618 0.1514 -0.2279 0.2712 -0.6386 0.7202 -0.0062 -0.003 0.0092 -0.831 -0.407 1.238 -0.297 -0.145 0.442 -0.277 -0.136 0.413 18 C 13 -0.6021 0.6549 0.4566 0.2146 -0.4181 0.8827 0.769 0.6295 0.1111 -0.0011 -0.001 0.002 -0.58 -0.51 1.091 -0.207 -0.182 0.389 -0.194 -0.17 0.364 19 H 1 0.441 0.5893 0.6769 -0.2764 0.8068 -0.5223 0.8539 -0.0433 -0.5187 -0.0013 -9.0E-4 0.0022 -0.693 -0.482 1.175 -0.247 -0.172 0.419 -0.231 -0.161 0.392 20 H 1 -0.3616 0.6131 0.7024 0.875 0.4832 0.0287 0.3218 -0.625 0.7112 -0.0487 -0.0436 0.0923 -1.878 -1.68 3.558 -0.67 -0.6 1.27 -0.626 -0.561 1.187 21 N 14 0.1049 0.8049 0.584 0.9416 0.1085 -0.3187 0.32 -0.5833 0.7465 -0.0444 -0.0391 0.0835 -1.712 -1.509 3.22 -0.611 -0.538 1.149 -0.571 -0.503 1.074 22 N 14 0.37 -0.5755 0.7293 0.9054 0.3993 -0.1442 -0.2082 0.7137 0.6688 -0.0028 -0.0013 0.0041 -1.497 -0.685 2.182 -0.534 -0.244 0.779 -0.499 -0.229 0.728 23 H 1 0.5801 -0.4897 0.6509 0.8141 0.3756 -0.4429 -0.0276 0.7868 0.6166 -0.0025 -8.0E-4 0.0033 -1.356 -0.43 1.786 -0.484 -0.153 0.637 -0.452 -0.143 0.596 24 H 1 0.7448 0.5154 0.4238 0.6656 -0.5298 -0.5256 0.0464 -0.6736 0.7376 -0.1044 -0.0881 0.1925 -4.027 -3.399 7.426 -1.437 -1.213 2.65 -1.343 -1.134 2.477 25 N 14 0.857 -0.3432 -0.3844 0.5153 0.5618 0.6472 0.0062 0.7527 -0.6583 -0.082 -0.0692 0.1512 -3.161 -2.669 5.83 -1.128 -0.952 2.08 -1.054 -0.89 1.945 26 N 14 -0.2538 0.6709 0.6967 0.9654 0.1308 0.2256 0.0603 0.7299 -0.6809 -0.0385 -0.0342 0.0728 -20.561 -18.272 38.833 -7.337 -6.52 13.857 -6.859 -6.095 12.953 27 H 1 0.7116 0.5519 0.4348 -0.1629 0.7316 -0.662 0.6834 -0.4003 -0.6105 -0.0039 0.0013 0.0026 -0.521 0.173 0.348 -0.186 0.062 0.124 -0.174 0.058 0.116 28 C 13 0.806 -0.3516 -0.4761 0.1936 0.9168 -0.3493 0.5593 0.1893 0.8071 -0.0036 8.0E-4 0.0028 -0.486 0.104 0.382 -0.173 0.037 0.136 -0.162 0.035 0.127 29 C 13 0.1333 0.794 0.5932 -0.0706 -0.5894 0.8048 0.9886 -0.1491 -0.0225 -0.0148 -0.0137 0.0285 -7.442 -6.893 14.335 -2.655 -2.46 5.115 -2.482 -2.299 4.782 30 F 19 0.0245 -0.0763 0.9968 0.5295 0.8467 0.0518 0.848 -0.5265 -0.0612 -0.0222 -0.0216 0.0438 -11.134 -10.855 21.988 -3.973 -3.873 7.846 -3.714 -3.621 7.335 31 F 19 0.9638 0.2442 -0.1069 0.1278 -0.0713 0.9892 -0.2339 0.9671 0.0999 -0.004 -0.0026 0.0065 -1.997 -1.288 3.285 -0.712 -0.46 1.172 -0.666 -0.43 1.096 32 F 19 -0.2998 0.2191 0.9285 -0.6052 0.7086 -0.3626 0.7374 0.6707 0.0798 -0.0213 -0.0199 0.0412 -10.689 -10.017 20.706 -3.814 -3.574 7.388 -3.565 -3.341 6.907 33 F 19 -0.3413 0.7432 0.5754 0.118 -0.5735 0.8107 0.9325 0.3446 0.108 -0.0143 -0.0129 0.0272 -7.193 -6.481 13.674 -2.567 -2.313 4.879 -2.399 -2.162 4.561 34 F 19 -4.81621919e+00 -8.82747245e-02 9.23048328e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 6 5 1 7 6 1 1 1 6 1 1 6 1 1 6 6 6 1 1 7 7 1 1 7 7 1 6 6 9 9 9 9 9 9 -0.000016621 -0.000001660 -0.000003589 -0.000029799 -0.000005735 -0.000001527 -0.000727804 -0.003372434 -0.003714171 -0.000013514 -0.000009619 -0.000003014 -0.000000677 0.000011668 -0.000006521 -0.000013804 0.000004210 0.000010709 0.000003072 -0.000003699 -0.000002797 0.000000202 0.000000087 0.000001826 0.000001427 -0.000003580 -0.000001602 0.000012023 0.000012972 0.000016851 0.000000567 -0.000005131 -0.000002876 0.000001014 -0.000002105 0.000004186 0.006563067 -0.026900928 -0.023481529 -0.000001750 -0.000002625 -0.000004278 0.000000057 0.000001888 -0.000001796 -0.000002976 0.000005172 0.000008034 -0.000007904 -0.000013215 -0.000033002 0.000006792 0.000008828 0.000021330 0.000001851 0.000003437 0.000001353 0.000001278 0.000007267 0.000000840 0.000011963 0.000005183 0.000006273 -0.000003405 -0.000000275 -0.000018938 -0.000002444 -0.000000429 -0.000005950 -0.000004849 -0.000001770 -0.000004730 0.000022072 0.000013244 -0.000000681 0.000016969 0.000024541 0.000009492 -0.005844445 0.030231156 0.027213539 0.000017202 -0.000021509 -0.000001852 0.000023795 -0.000014630 -0.000035404 -0.000010569 0.000017635 0.000005637 0.000003905 -0.000000997 -0.000001849 0.000001805 0.000001624 -0.000012898 -0.000003937 0.000008588 0.000019047 -0.000005933 0.000004097 0.000013230 0.000001370 -0.000001254 0.000006658 0.030231156 0.005374085 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7657 0.7641 0.7611 0.7596 0.7593 0.7606 0.7611 0.7606 0.7607 0.7604 0.7604 0.7604 0.7601 0.7598 0.7603 0.7606 0.7614 0.7614 0.7610 0.7596 0.7641 0.7594 0.7569 0.7564 0.7572 0.7609 0.7594 0.7606 0.7615 0.7638 0.7629 0.7618 0.7636 0.7627 0.7621 0.7591 0.7600 0.7572 0.7573 0.7579 0.7590 0.7588 0.7616 0.7578 0.7582 0.7617 0.7595 0.7582 0.7593 0.7589 0.7587 0.7582 0.7622 0.7610 0.7576 0.7597 0.7597 0.7605 0.7635 0.7616 0.7578 0.7593 0.7571 0.7593 0.7594 0.7612 0.7635 0.7629 0.7617 0.7621 0.7635 0.7620 0.7609 0.7575 0.7607 0.7645 0.7664 0.7655 0.7608 0.7570 0.7588 0.7585 0.7602 0.7588 0.7580 0.7603 0.7602 0.7598 0.7608 0.7601 0.7591 0.7603 0.7599 0.7600 0.7589 0.7632 0.7602 0.7570 0.7587 0.7598 0.7579 0.7597 0.7602 0.7601 0.7600 0.7627 0.7661 0.7677 0.7652 0.7609 0.7650 0.7650 0.7665 0.7635 0.7591 0.7609 0.7581 0.7621 0.7658 0.7666 0.7671 0.7638 0.7621 0.7658 0.7663 0.7628 0.7646 0.7643 0.7607 0.7649 0.7650 0.7613 0.7578 0.7589 0.7594 0.7589 0.7598 0.7606 0.7602 0.7608 0.7599 0.7599 0.7600 0.7617 0.7602 0.7613 0.7600 0.7585 0.7600 0.7604 0.7602 0.7633 0.7596 0.7606 0.7610 0.7602 0.7622 0.7601 0.7605 0.7600 0.7616 0.7600 0.7604 0.7601 0.7601 0.7600 0.7601 0.7601 0.7601 0.7601 0.7601 open 1 1 1 -1285.19467265527 -1285.19467319338 -0.000000538103 -1285.19467322359 -0.000000030212 -1285.19467322483 -0.000000001239 -1285.19467322552 -0.000000000688 -1285.19467322566 -0.000000000146 -1285.19467322576 -0.000000000093 -1285.19467322580 -0.000000000044 -1285.19467322578 0.000000000017 -1285.19467322581 -0.000000000026 -1285.19467323 10 0.7601 1.275036535241e+03 -7.056234385108e+03 2.479070238248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572542240 LenY= 1572385774 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7601 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C B H N C H H H C H H C H H C C C H H N N H H N N H C C F F F F F F 13 13 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 1 13 13 19 19 19 19 19 19 0.00607 0.00505 0.03620 0.00523 0.07540 -0.00789 0.00548 0.00094 0.00157 -0.00277 0.00095 0.00095 0.15931 -0.00448 -0.00446 -0.01304 -0.00066 -0.00049 -0.00006 -0.00007 0.00610 0.00593 -0.00034 -0.00034 -0.00025 -0.00222 -0.01979 -0.00388 -0.00342 0.00663 0.00392 0.00007 0.00880 0.00179 -0.00009 6.82276 5.68073 51.92278 23.38677 24.36205 -8.86978 24.50049 4.18238 7.02483 -3.11082 4.24086 4.24804 179.09376 -20.03616 -19.95540 -14.65505 -0.73946 -0.54550 -0.25613 -0.30991 1.97155 1.91600 -1.52084 -1.50208 -0.08194 -0.71759 -88.43742 -4.36617 -3.84573 27.87902 16.49816 0.30755 37.02287 7.52417 -0.37806 2.43453 2.02702 18.52734 8.34498 8.69299 -3.16496 8.74238 1.49238 2.50663 -1.11002 1.51325 1.51580 63.90511 -7.14940 -7.12058 -5.22929 -0.26386 -0.19465 -0.09139 -0.11059 0.70350 0.68367 -0.54267 -0.53598 -0.02924 -0.25605 -31.55667 -1.55796 -1.37225 9.94793 5.88695 0.10974 13.21068 2.68481 -0.13490 2.27583 1.89489 17.31957 7.80099 8.12631 -2.95864 8.17248 1.39509 2.34323 -1.03766 1.41460 1.41699 59.73925 -6.68334 -6.65641 -4.88840 -0.24666 -0.18196 -0.08544 -0.10338 0.65764 0.63911 -0.50730 -0.50104 -0.02733 -0.23936 -29.49955 -1.45640 -1.28280 9.29944 5.50319 0.10259 12.34950 2.50979 -0.12611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.016489 -0.017662 -0.021047 0.003219 -0.226521 -0.005078 -0.003931 -0.000530 -0.005064 0.011289 0.002564 0.008954 -0.270731 -0.040795 0.005716 -0.007725 -0.000233 -0.000606 0.000709 0.000690 -0.016764 -0.016559 -0.000736 -0.000711 -0.021780 -0.013861 -0.025832 -0.000975 -0.001181 0.008998 0.002801 -0.001869 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0.8134 -0.4964 -0.0272 -0.0245 0.0517 -3.653 -3.288 6.94 -1.303 -1.173 2.477 -1.218 -1.097 2.315 2 C 13 -0.2126 0.5262 0.8234 0.9769 0.095 0.1915 0.0225 0.8451 -0.5342 -0.0223 -0.021 0.0433 -3.816 -3.599 7.415 -1.362 -1.284 2.646 -1.273 -1.201 2.474 3 B 11 0.1835 0.256 0.9491 0.6522 0.6907 -0.3124 0.7355 -0.6763 0.0402 -0.0058 -0.0023 0.0081 -3.101 -1.246 4.347 -1.107 -0.445 1.551 -1.034 -0.416 1.45 4 H 1 -0.3724 0.544 0.7519 0.887 -0.0296 0.4608 0.2729 0.8385 -0.4716 -0.2946 -0.2914 0.586 -11.361 -11.24 22.602 -4.054 -4.011 8.065 -3.79 -3.749 7.539 5 N 14 -0.3172 0.8985 -0.3034 0.9237 0.2203 -0.3134 0.2147 0.3796 0.8999 -0.0106 -0.0056 0.0162 -1.419 -0.748 2.168 -0.506 -0.267 0.773 -0.473 -0.25 0.723 6 C 13 0.9445 -0.1698 -0.2813 0.144 0.9834 -0.1103 0.2954 0.0637 0.9532 -0.0052 -0.0034 0.0085 -2.755 -1.793 4.548 -0.983 -0.64 1.623 -0.919 -0.598 1.517 7 H 1 0.8185 -0.3297 -0.4704 0.0153 0.8311 -0.5559 0.5743 0.4478 0.6853 -0.0055 -0.0041 0.0096 -2.94 -2.176 5.115 -1.049 -0.776 1.825 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3.15591 3.15971 3.16153 3.16314 3.16818 3.16983 3.17710 3.19273 3.21074 3.22336 3.25074 3.27803 3.29222 3.29589 3.30239 3.30645 3.35986 3.36846 3.40142 3.48013 3.53800 3.56986 3.59670 3.65384 3.67708 3.68073 3.69260 3.76881 3.78208 3.79818 3.96034 3.96416 3.97084 4.01721 2-A. -3.87504054e+00 5.90353466e-01 5.87027191e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8494 1.5005 0.1492 9.9641 -88.4764 -123.5044 -124.3157 11.4194 -6.3373 1.1402 23.6225 -11.4055 -12.2169 11.4194 -6.3373 1.1402 -136.5312 -20.8089 13.0731 8.6042 -36.6948 19.7593 -7.6939 -9.9043 11.9444 -21.9266 -3348.3487 -2337.0438 -1351.9256 158.2916 -89.9618 -25.6838 103.0642 -9.9657 40.8037 -1042.6963 -828.0005 -635.9987 89.0739 34.3848 -11.9318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1285.1946732 0.760082 0. 0.750047 3.0E-9 1.076E-6 6.5612036,2.9385064,-9.49971,-14.9027738,-5.4793629,1.8291064 C01 [X(C10H13B1F6N5)] 3.73329 -1.1925017 0.0915836 -0.000000119 -0.000001032 -0.000001620 -0.000000341 0.000001201 0.000001455 0.000000030 -0.000000637 0.000001864 -0.000001862 -0.000001175 -0.000001966 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0.000000834 0.000000247 -0.000000261 0.000000209 0.000001721 0.000000612 0.000001563 -0.000000160 0.000000227 0.000000931 -0.000000454 -0.000000481 0.000000148 314.94191919999986 AuxInfo=1/0/N:17,18,1,2,16,28,29,3,30,31,32,33,34,35,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,8.4,17.2,18.2;1.3/rA:35nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HCCFFFFFF/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s1;s2;s28;s28;s28;s29;s29;s29;/rC:-.7781,-.5778,.1474;-.3662,.3324,-.9574;1.4012,-.4093,.0968;-.8707,1.8454,1.2481;.9665,2.8617,1.5931;1.1733,3.5905,.36;1.0283,2.9523,-.5294;.4696,4.4339,.306;2.1964,3.9943,.3367;-.4045,2.5699,1.9393;-.451,2.152,2.9544;-1.0029,3.4928,1.9136;1.95,2.0112,2.0192;1.7805,1.5094,2.9752;2.9761,2.2929,1.7683;2.6198,-1.3631,-.2179;4.0846,-3.0612,-.1116;4.4831,-2.2374,-1.1154;4.5128,-3.9869,.2586;5.3271,-2.3026,-1.7941;2.9395,-2.499,.4189;3.5648,-1.2053,-1.1564;2.3532,-2.8693,1.1598;3.5356,-.4316,-1.8117;.9108,.4062,-1.0686;.233,-1.0956,.7447;1.8177,.4757,.9539;-2.1991,-.9324,.5229;-1.284,1.1554,-1.833;-2.9671,.1674,.6052;-2.7619,-1.7373,-.3864;-2.261,-1.5502,1.6971;-1.7535,2.2275,-1.1709;-2.3446,.4514,-2.2428;-.6566,1.6089,-2.9141; Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 99 C1[X(C10H13BF6N5)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.94191919999986 AuxInfo=1/0/N:17,18,1,2,16,28,29,3,30,31,32,33,34,35,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,8.4,17.2,18.2;1.3/rA:35nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HCCFFFFFF/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s1;s2;s28;s28;s28;s29;s29;s29;/rC:-.7781,-.5778,.1474;-.3662,.3324,-.9574;1.4012,-.4093,.0968;-.8707,1.8454,1.2481;.9665,2.8617,1.5931;1.1733,3.5905,.36;1.0283,2.9523,-.5294;.4696,4.4339,.306;2.1964,3.9943,.3367;-.4045,2.5699,1.9393;-.451,2.152,2.9544;-1.0029,3.4928,1.9136;1.95,2.0112,2.0192;1.7805,1.5094,2.9752;2.9761,2.2929,1.7683;2.6198,-1.3631,-.2179;4.0846,-3.0612,-.1116;4.4831,-2.2374,-1.1154;4.5128,-3.9869,.2586;5.3271,-2.3026,-1.7941;2.9395,-2.499,.4189;3.5648,-1.2053,-1.1564;2.3532,-2.8693,1.1598;3.5356,-.4316,-1.8117;.9108,.4062,-1.0686;.233,-1.0956,.7447;1.8177,.4757,.9539;-2.1991,-.9324,.5229;-1.284,1.1554,-1.833;-2.9671,.1674,.6052;-2.7619,-1.7373,-.3864;-2.261,-1.5502,1.6971;-1.7535,2.2275,-1.1709;-2.3446,.4514,-2.2428;-.6566,1.6089,-2.9141; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "13_TS_TMA.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 10 10 13 13 13 16 16 17 17 17 18 18 21 22 28 28 28 29 29 29 2 26 28 25 29 16 25 26 27 10 6 10 13 7 8 9 11 12 14 15 27 21 22 18 19 21 20 22 23 24 30 31 32 33 34 35 1.4895 1.2835 1.5119 1.2839 1.5121 1.5792 1.5045 1.5018 1.3005 1.1046 1.4472 1.4438 1.3682 1.1043 1.0998 1.1002 1.0988 1.1003 1.0929 1.0933 1.8736 1.3409 1.3411 1.3583 1.085 1.3816 1.085 1.3821 1.0148 1.0143 1.3439 1.3385 1.3283 1.3447 1.3373 1.3297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 26 1 1 25 16 16 16 25 25 26 6 6 10 5 5 5 7 7 8 4 4 4 5 5 11 5 5 5 14 14 15 3 3 21 18 18 19 17 17 20 16 16 17 16 16 18 2 1 3 1 1 1 30 30 31 2 2 2 33 33 34 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 25 26 27 28 28 28 28 28 28 29 29 29 29 29 29 26 28 28 25 29 29 25 26 27 26 27 27 10 13 13 7 8 9 8 9 9 5 11 12 11 12 12 14 15 27 15 27 27 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 3 3 13 30 31 32 31 32 32 33 34 35 34 35 35 111.9525 125.9792 122.0166 111.9906 126.4545 121.4845 115.12 114.2185 107.1663 109.1699 104.247 106.0055 116.2149 118.4046 118.8309 112.1141 109.6722 109.6166 108.6395 108.4927 108.2167 112.5435 108.1001 107.8168 109.7946 109.9625 108.5146 116.5106 116.2976 106.3559 117.6838 96.3211 98.4474 126.9424 127.7419 105.3077 130.831 106.2665 122.9018 130.8454 106.2564 122.8976 111.0993 121.2043 127.6412 111.0701 121.44 127.4351 103.0557 103.1562 162.758 111.1231 111.5631 111.869 107.0606 107.448 107.5338 111.1468 111.8601 111.716 107.0774 107.0455 107.7371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 26 26 28 28 2 28 2 2 2 26 26 26 1 29 1 1 1 25 25 25 25 25 26 26 27 27 16 26 27 16 25 27 16 25 26 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 5 14 15 3 3 22 22 3 3 21 21 19 19 21 21 18 18 19 19 17 17 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 2 2 2 2 26 26 28 28 28 28 28 28 25 25 29 29 29 29 29 29 16 16 16 16 16 16 25 25 25 26 26 26 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 27 27 27 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 25 29 25 29 3 3 30 31 32 30 31 32 3 3 33 34 35 33 34 35 21 22 21 22 21 22 2 2 2 1 1 1 13 13 13 7 8 9 7 8 9 4 11 12 4 11 12 14 15 27 14 15 27 3 3 3 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 -0.29 -177.2551 -177.7028 5.332 5.1796 -177.2895 -47.675 71.7218 -167.7692 135.1553 -105.4479 15.061 -4.7608 172.3769 75.4129 -44.2201 -165.0913 -101.2869 139.0801 18.2088 -153.8486 27.3347 -26.3626 154.8208 90.7271 -88.0896 137.8736 7.8828 -105.0376 -138.5364 -8.0562 103.7076 163.7816 41.3126 -73.8562 -75.0326 45.741 164.4174 76.2933 -162.9332 -44.2568 67.8916 -171.6504 -52.3233 -83.3067 37.1513 156.4784 177.4619 31.8104 -76.5988 -31.9696 -177.6211 73.9697 -8.2725 111.7635 -128.9608 -178.9651 3.5398 0.0647 -177.4304 178.9682 -3.5339 -0.0513 177.4467 0.0244 179.7285 -179.6836 0.0205 -0.0542 177.24 -179.7911 -2.4969 0.0192 -177.2923 179.7526 2.4411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01336 0.00030 0.00151 0.00165 0.00205 0.00237 0.00376 0.00631 0.00831 0.00910 0.01007 0.01033 0.01291 0.01441 0.01675 0.01954 0.02087 0.02202 0.02424 0.02502 0.03509 0.03973 0.04508 0.04608 0.05412 0.05615 0.05714 0.05951 0.06042 0.06109 0.06404 0.06679 0.08737 0.09786 0.10500 0.10680 0.11191 0.12192 0.12553 0.12738 0.12908 0.13190 0.13375 0.13808 0.14009 0.14829 0.15640 0.16427 0.17303 0.17342 0.17548 0.17595 0.19250 0.20447 0.20818 0.21360 0.23532 0.23970 0.24139 0.24680 0.24928 0.25275 0.26246 0.26786 0.26993 0.28432 0.30074 0.32019 0.33340 0.34245 0.34347 0.34401 0.34557 0.34867 0.36062 0.36444 0.36598 0.37449 0.37909 0.38501 0.38611 0.39116 0.39414 0.39591 0.39864 0.41770 0.42083 0.42878 0.46085 0.47571 0.47786 0.47974 0.48792 0.50867 0.56133 0.56313 0.60141 0.61797 0.68858 R21 R9 A30 D30 D27 1 0.92313 -0.20131 -0.11092 0.10765 -0.10460 A51 D23 D22 D48 D24 Angle between quadratic step and forces= 85.41 degrees. 1 2 0.00031656 0.00000029 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.81473 2.42539 2.85704 2.42630 2.85747 2.98423 2.84306 2.83807 2.45756 2.08733 2.73488 2.72838 2.58559 2.08683 2.07827 2.07899 2.07640 2.07918 2.06527 2.06600 3.54060 2.53393 2.53439 2.56680 2.05042 2.61080 2.05041 2.61181 1.91773 1.91676 2.53969 2.52943 2.51009 2.54114 2.52705 2.51270 1.95394 2.19875 2.12959 1.95461 2.20705 2.12030 2.00922 1.99349 1.87040 1.90537 1.81945 1.85015 2.02833 2.06655 2.07399 1.95676 1.91414 1.91317 1.89612 1.89355 1.88874 1.96426 1.88670 1.88176 1.91628 1.91921 1.89394 2.03349 2.02978 1.85626 2.05397 1.68112 1.71823 2.21556 2.22952 1.83797 2.28343 1.85470 2.14504 2.28368 1.85452 2.14497 1.93905 2.11541 2.22776 1.93854 2.11953 2.22416 1.79866 1.80042 2.84066 1.93946 1.94714 1.95248 1.86856 1.87532 1.87682 1.93988 1.95233 1.94981 1.86885 1.86830 1.88037 -0.00506 -3.09369 -3.10150 0.09306 0.09040 -3.09429 -0.83209 1.25178 -2.92813 2.35890 -1.84041 0.26286 -0.08309 3.00854 1.31620 -0.77179 -2.88139 -1.76779 2.42741 0.31780 -2.68516 0.47708 -0.46011 2.70213 1.58349 -1.53745 2.40635 0.13758 -1.83325 -2.41792 -0.14061 1.81004 2.85853 0.72104 -1.28903 -1.30957 0.79833 2.86963 1.33157 -2.84372 -0.77243 1.18493 -2.99586 -0.91321 -1.45398 0.64841 2.73106 3.09729 0.55520 -1.33690 -0.55798 -3.10007 1.29101 -0.14438 1.95064 -2.25079 -3.12353 0.06178 0.00113 -3.09674 3.12358 -0.06168 -0.00090 3.09703 0.00043 3.13685 -3.13607 0.00036 -0.00095 3.09342 -3.13795 -0.04358 0.00033 -3.09433 3.13727 0.04261 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -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 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00006 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00006 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00004 0.00001 0.00005 0.00004 0.00006 0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00044 0.00043 0.00043 0.00044 0.00044 0.00043 -0.00004 -0.00003 -0.00010 -0.00008 -0.00008 -0.00006 -0.00003 0.00001 0.00001 0.00005 -0.00001 0.00001 0.00140 0.00141 0.00142 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00027 -0.00026 -0.00026 -0.00023 -0.00022 -0.00023 0.00020 0.00018 0.00025 0.00017 0.00015 0.00021 -0.00153 -0.00151 -0.00150 0.00001 0.00003 -0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00006 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00006 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00004 0.00001 0.00005 0.00004 0.00006 0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00044 0.00043 0.00043 0.00044 0.00044 0.00043 -0.00004 -0.00003 -0.00010 -0.00008 -0.00008 -0.00006 -0.00003 0.00001 0.00001 0.00005 -0.00001 0.00001 0.00140 0.00141 0.00142 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00027 -0.00026 -0.00026 -0.00023 -0.00022 -0.00023 0.00020 0.00018 0.00025 0.00017 0.00015 0.00021 -0.00153 -0.00151 -0.00150 0.00001 0.00003 -0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00003 2.81474 2.42538 2.85705 2.42629 2.85747 2.98423 2.84308 2.83809 2.45750 2.08733 2.73488 2.72838 2.58560 2.08683 2.07827 2.07899 2.07640 2.07919 2.06527 2.06600 3.54090 2.53392 2.53439 2.56680 2.05042 2.61080 2.05041 2.61181 1.91773 1.91676 2.53970 2.52943 2.51009 2.54115 2.52704 2.51270 1.95394 2.19876 2.12959 1.95461 2.20706 2.12029 2.00918 1.99349 1.87044 1.90536 1.81948 1.85014 2.02830 2.06653 2.07402 1.95675 1.91415 1.91317 1.89612 1.89355 1.88874 1.96426 1.88671 1.88175 1.91628 1.91921 1.89393 2.03350 2.02977 1.85627 2.05398 1.68115 1.71817 2.21558 2.22950 1.83797 2.28343 1.85470 2.14504 2.28368 1.85452 2.14497 1.93905 2.11542 2.22775 1.93854 2.11952 2.22417 1.79867 1.80042 2.84056 1.93946 1.94715 1.95247 1.86857 1.87532 1.87682 1.93986 1.95234 1.94981 1.86886 1.86829 1.88037 -0.00506 -3.09368 -3.10155 0.09302 0.09041 -3.09423 -0.83204 1.25184 -2.92807 2.35890 -1.84041 0.26287 -0.08310 3.00853 1.31664 -0.77135 -2.88096 -1.76735 2.42785 0.31824 -2.68521 0.47706 -0.46021 2.70205 1.58341 -1.53752 2.40632 0.13759 -1.83324 -2.41786 -0.14062 1.81005 2.85993 0.72245 -1.28762 -1.30953 0.79836 2.86966 1.33158 -2.84371 -0.77241 1.18466 -2.99612 -0.91348 -1.45421 0.64819 2.73084 3.09750 0.55538 -1.33665 -0.55781 -3.09993 1.29123 -0.14591 1.94914 -2.25229 -3.12352 0.06181 0.00113 -3.09673 3.12357 -0.06166 -0.00090 3.09706 0.00043 3.13686 -3.13607 0.00035 -0.00094 3.09341 -3.13795 -0.04360 0.00034 -3.09436 3.13728 0.04257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001262 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.779442e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 10 10 13 13 13 16 16 17 17 17 18 18 21 22 28 28 28 29 29 29 2 26 28 25 29 16 25 26 27 10 6 10 13 7 8 9 11 12 14 15 27 21 22 18 19 21 20 22 23 24 30 31 32 33 34 35 1.4895 1.2835 1.5119 1.2839 1.5121 1.5792 1.5045 1.5018 1.3005 1.1046 1.4472 1.4438 1.3682 1.1043 1.0998 1.1002 1.0988 1.1003 1.0929 1.0933 1.8736 1.3409 1.3411 1.3583 1.085 1.3816 1.085 1.3821 1.0148 1.0143 1.3439 1.3385 1.3283 1.3447 1.3373 1.3297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 26 1 1 25 16 16 16 25 25 26 6 6 10 5 5 5 7 7 8 4 4 4 5 5 11 5 5 5 14 14 15 3 3 21 18 18 19 17 17 20 16 16 17 16 16 18 2 1 3 1 1 1 30 30 31 2 2 2 33 33 34 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 25 26 27 28 28 28 28 28 28 29 29 29 29 29 29 26 28 28 25 29 29 25 26 27 26 27 27 10 13 13 7 8 9 8 9 9 5 11 12 11 12 12 14 15 27 15 27 27 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 3 3 13 30 31 32 31 32 32 33 34 35 34 35 35 111.9525 125.9792 122.0166 111.9906 126.4545 121.4845 115.12 114.2185 107.1663 109.1699 104.247 106.0055 116.2149 118.4046 118.8309 112.1141 109.6722 109.6166 108.6395 108.4927 108.2167 112.5435 108.1001 107.8168 109.7946 109.9625 108.5146 116.5106 116.2976 106.3559 117.6838 96.3211 98.4474 126.9424 127.7419 105.3077 130.831 106.2665 122.9018 130.8454 106.2564 122.8976 111.0993 121.2043 127.6412 111.0701 121.44 127.4351 103.0557 103.1562 162.758 111.1231 111.5631 111.869 107.0606 107.448 107.5338 111.1468 111.8601 111.716 107.0774 107.0455 107.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 26 26 28 28 2 28 2 2 2 26 26 26 1 29 1 1 1 25 25 25 25 25 26 26 27 27 16 26 27 16 25 27 16 25 26 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 5 14 15 3 3 22 22 3 3 21 21 19 19 21 21 18 18 19 19 17 17 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 2 2 2 2 26 26 28 28 28 28 28 28 25 25 29 29 29 29 29 29 16 16 16 16 16 16 25 25 25 26 26 26 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 27 27 27 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 25 29 25 29 3 3 30 31 32 30 31 32 3 3 33 34 35 33 34 35 21 22 21 22 21 22 2 2 2 1 1 1 13 13 13 7 8 9 7 8 9 4 11 12 4 11 12 14 15 27 14 15 27 3 3 3 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 -0.29 -177.2551 -177.7028 5.332 5.1796 -177.2895 -47.675 71.7218 -167.7692 135.1553 -105.4479 15.061 -4.7608 172.3769 75.4129 -44.2201 -165.0913 -101.2869 139.0801 18.2088 -153.8486 27.3347 -26.3626 154.8208 90.7271 -88.0896 137.8736 7.8828 -105.0376 -138.5364 -8.0562 103.7076 163.7816 41.3126 -73.8562 -75.0326 45.741 164.4174 76.2933 -162.9332 -44.2568 67.8916 -171.6504 -52.3233 -83.3067 37.1513 156.4784 177.4619 31.8104 -76.5988 -31.9696 -177.6211 73.9697 -8.2725 111.7635 -128.9608 -178.9651 3.5398 0.0647 -177.4304 178.9682 -3.5339 -0.0513 177.4467 0.0244 179.7285 -179.6836 0.0205 -0.0542 177.24 -179.7911 -2.4969 0.0192 -177.2923 179.7526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 395 A 373 A 373 641 395 84 83 2016.9623163200 35 35 35 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 -0.0293779270 0.000000 1.489490 0.000000 2.186378 2.187395 0.000000 2.663108 2.721818 3.401579 0.000000 4.118755 3.831281 3.623153 2.127778 0.000000 4.607403 3.836812 4.014920 2.830618 1.447235 0.000000 4.022774 2.998614 3.439663 2.826903 2.125385 1.104304 0.000000 5.167123 4.372336 4.936415 3.063427 2.091795 1.099775 1.790342 0.000000 5.457807 4.653089 4.481216 3.854337 2.091385 1.100153 1.788999 1.782221 0.000000 3.641267 3.660465 3.940912 1.104567 1.443797 2.454604 2.879865 2.627951 3.370691 0.000000 3.929157 4.315155 4.261090 1.783682 2.089584 3.382142 3.868621 3.615115 4.153970 1.098785 0.000000 4.442982 4.317025 4.930205 1.781667 2.092794 2.675678 3.222822 2.374539 3.601934 1.100255 1.784848 0.000000 4.201123 4.128362 3.139406 2.928910 1.368236 2.418773 2.868951 3.316087 2.612301 2.421126 2.580554 3.305438 0.000000 4.347363 4.632368 3.480028 3.181919 2.097956 3.396909 3.863970 4.170874 3.648177 2.640408 2.322293 3.578866 1.092895 0.000000 4.996254 4.737507 3.546284 3.907580 2.095891 2.630108 3.083610 3.606321 2.356323 3.396214 3.629341 4.158589 1.093278 1.870803 0.000000 3.506566 3.512450 1.579184 4.962600 4.884845 5.192720 4.610016 6.205081 5.402587 5.409992 5.643515 6.422393 4.103560 4.376230 4.175857 0.000000 5.466311 5.660466 3.778480 7.104846 6.907157 7.276199 6.758503 8.331826 7.317477 7.487796 7.559734 8.540452 5.901370 5.977238 5.781723 2.245114 0.000000 5.659413 5.490317 3.782787 7.135733 6.760381 6.862643 6.261916 7.914223 6.794927 7.505279 7.757279 8.491544 5.856031 6.170521 5.577617 2.245369 1.358293 0.000000 6.295055 6.628602 4.744203 7.998533 7.826844 8.281248 7.804775 9.341276 8.310846 8.366311 8.342189 9.439678 6.756079 6.712230 6.638924 3.270279 1.085035 2.224743 0.000000 6.634611 6.329005 4.751101 8.054444 7.560242 7.524794 6.905982 8.566572 7.347894 8.398213 8.705068 9.348946 6.674952 7.060845 6.271807 3.270556 2.224864 1.085029 2.777352 0.000000 4.193509 4.564876 2.614791 5.837740 5.831659 6.340731 5.853917 7.360600 6.536144 6.259987 6.289367 7.326567 4.886928 4.893372 4.978341 1.340895 1.381577 2.192030 2.171321 3.261359 0.000000 4.577589 4.225652 2.623979 5.895946 5.554361 5.569397 4.910404 6.596916 5.580056 6.292072 6.655583 7.236085 4.799794 5.255785 4.597543 1.341144 2.192314 1.382111 3.261647 2.171759 2.132181 0.000000 4.010121 4.704027 2.843959 5.712257 5.912282 6.615224 6.204823 7.590404 6.914539 6.147964 6.024764 7.232454 4.972003 4.774607 5.235110 2.058607 2.156646 3.179961 2.593228 4.229754 1.014820 3.098668 0.000000 4.740034 4.066639 2.863346 5.827826 5.388772 5.145323 4.402462 6.128510 5.098778 6.213164 6.729369 7.062409 4.812245 5.455494 4.533456 2.060725 3.179047 2.154842 4.228589 2.590402 3.099182 1.014303 4.021236 0.000000 2.302023 1.283940 1.504485 3.257728 3.621827 3.500011 2.605250 4.278682 4.062315 3.931847 4.592109 4.699329 3.631930 4.280883 3.984141 2.602782 4.796999 4.444259 5.833885 5.231357 3.842919 3.106095 4.216015 2.853714 0.000000 1.283461 2.301128 1.501841 3.181340 4.113138 4.794972 4.317554 5.551922 5.470670 3.907586 3.987139 4.893580 3.771555 3.762407 4.478180 2.587502 4.408180 4.777768 5.187723 5.818305 3.066113 3.837609 2.795289 4.228927 2.450082 0.000000 2.915221 2.905638 1.300486 3.031569 2.612713 3.235782 2.992842 4.231441 3.592352 3.208563 3.458227 4.240306 1.873606 2.270620 2.303796 2.323225 4.333977 4.329756 5.259369 5.252223 3.223839 3.214211 3.393815 3.379782 2.217604 2.241397 0.000000 1.511882 2.674014 3.662887 3.163306 5.055829 5.644121 5.158870 5.997156 6.605072 4.182470 4.298984 4.790339 5.302667 5.273789 6.223805 4.894446 6.664743 7.002688 7.378894 7.993058 5.373063 6.009672 4.987981 6.211912 3.741114 2.447563 4.278148 0.000000 2.679848 1.512109 3.658175 3.184411 4.440142 4.096068 3.205467 4.289431 4.988054 4.123705 4.960505 4.424927 5.102055 5.712739 5.693180 4.918416 7.040212 6.729406 8.026211 7.460953 6.021906 5.435167 6.195467 5.074248 2.441905 3.743350 4.224846 3.278153 0.000000 2.357214 3.038705 4.435381 2.761106 4.869142 5.377801 5.000609 5.486646 6.432646 3.757535 3.973400 4.077782 5.438439 5.473324 6.418111 5.850908 7.788710 8.015496 8.563070 8.980594 6.483219 6.903088 6.150956 6.963166 4.230466 3.443099 4.807354 1.343948 3.123086 0.000000 2.359011 3.217028 4.396424 4.368557 6.242677 6.665519 6.031473 7.000437 7.613111 5.433152 5.623901 5.978184 6.483893 6.517315 7.335572 5.397372 6.978795 7.298734 7.641854 8.230060 5.808206 6.395561 5.462283 6.587550 4.306852 3.265097 5.259915 1.338519 3.555887 2.157165 0.000000 2.355031 3.765743 4.156207 3.696539 5.467401 6.325283 6.004107 6.723159 7.242952 4.525573 4.308463 5.202079 5.524448 5.227620 6.496254 5.246360 6.769125 7.339242 7.340986 8.386517 5.438665 6.496223 4.828984 6.867594 4.640790 2.708043 4.614324 1.328281 4.553716 2.154307 2.151099 0.000000 3.249432 2.358355 4.302495 2.603293 3.929465 3.573214 2.945382 3.462886 4.582200 3.407441 4.326724 3.417427 4.892816 5.495004 5.568921 5.738134 7.948322 7.670275 8.940247 8.428820 6.847728 6.329940 6.947971 5.954538 3.228993 4.319554 4.509672 3.612802 1.344716 2.978473 4.165564 4.770124 0.000000 3.037397 2.362315 4.499425 4.037559 5.611323 5.385537 4.534996 5.502347 6.310821 5.073648 5.786903 5.322195 6.248273 6.735189 6.913014 5.660180 7.629871 7.424118 8.542755 8.163388 6.611427 6.232602 6.683820 5.961771 3.460979 4.238176 5.248213 3.095967 1.337256 2.929010 2.900111 4.419978 2.157003 0.000000 3.764110 2.354218 4.168006 4.174423 4.951642 4.242056 3.214040 4.429196 4.939387 4.954022 5.897148 5.193822 5.594060 6.374376 5.965672 5.180385 7.220946 6.666702 8.252295 7.235909 6.396469 5.369222 6.760830 4.790983 2.703505 4.635951 4.729400 4.544209 1.329663 4.449879 4.692355 5.815217 2.150467 2.153985 0.000000 C10H13BF6N5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.94191919999986 AuxInfo=1/0/N:17,18,1,2,16,28,29,3,30,31,32,33,34,35,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,8.4,17.2,18.2;1.3/rA:35nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HCCFFFFFF/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s1;s2;s28;s28;s28;s29;s29;s29;/rC:.554,-.9946,-.4554;.604,-.1961,.8009;-1.3223,.0968,-.1933;1.7,1.2919,-1.1973;.5019,3.05,-1.2317;.6567,3.5771,.1072;.5143,2.8002,.8789;1.6627,4.0065,.222;-.0798,4.3765,.2768;1.5956,2.252,-1.7334;1.4383,2.0329,-2.7986;2.5422,2.8023,-1.6259;-.7626,2.799,-1.6902;-.8463,2.4421,-2.7198;-1.5532,3.4535,-1.3137;-2.8337,-.2675,.0837;-4.902,-1.1114,-.1409;-4.8796,-.3781,1.0022;-5.7018,-1.6806,-.6031;-5.6558,-.1815,1.7345;-3.6333,-1.025,-.6811;-3.5977,.1266,1.113;-3.2824,-1.4836,-1.5155;-3.2192,.6876,1.8686;-.5055,.4077,1.0313;-.5895,-.9107,-1.0321;-1.313,1.2048,-.874;1.6641,-1.865,-.9995;1.8033,-.0163,1.7041;2.8399,-1.2141,-.9874;1.8222,-2.975,-.2683;1.4297,-2.2407,-2.2517;2.6919,.8378,1.1664;2.4455,-1.1702,1.9146;1.457,.4766,2.8895; 0.3218928 0.2055752 0.1806565 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= 393 393 393 393 393 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1285.19467322580 -1285.19467323 1 0.7601 1.275036534430e+03 -7.056234386883e+03 2.479070240834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572542240 LenY= 1572385774 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7601 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10613 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.83D-14 1.00D-09 XBig12= 1.77D+02 6.28D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.83D-14 1.00D-09 XBig12= 2.38D+01 9.74D-01. 105 vectors produced by pass 2 Test12= 4.83D-14 1.00D-09 XBig12= 8.85D-01 1.87D-01. 105 vectors produced by pass 3 Test12= 4.83D-14 1.00D-09 XBig12= 2.39D-02 3.28D-02. 105 vectors produced by pass 4 Test12= 4.83D-14 1.00D-09 XBig12= 3.90D-04 2.87D-03. 105 vectors produced by pass 5 Test12= 4.83D-14 1.00D-09 XBig12= 4.06D-06 2.95D-04. 105 vectors produced by pass 6 Test12= 4.83D-14 1.00D-09 XBig12= 4.25D-08 1.88D-05. 76 vectors produced by pass 7 Test12= 4.83D-14 1.00D-09 XBig12= 4.06D-10 1.52D-06. 18 vectors produced by pass 8 Test12= 4.83D-14 1.00D-09 XBig12= 3.35D-12 1.41D-07. 3 vectors produced by pass 9 Test12= 4.83D-14 1.00D-09 XBig12= 2.80D-14 1.29D-08. 2 vectors produced by pass 10 Test12= 4.83D-14 1.00D-09 XBig12= 2.82D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 834 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.86 Bohr**3. 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AuxInfo=1/0/N:17,18,1,2,16,28,29,3,30,31,32,33,34,35,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,8.4,17.2,18.2;1.3/rA:35nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HCCFFFFFF/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s1;s2;s28;s28;s28;s29;s29;s29;/rC:-.7781,-.5778,.1474;-.3662,.3324,-.9574;1.4012,-.4093,.0968;-.8707,1.8454,1.2481;.9665,2.8617,1.5931;1.1733,3.5905,.36;1.0283,2.9523,-.5294;.4696,4.4339,.306;2.1964,3.9943,.3367;-.4045,2.5699,1.9393;-.451,2.152,2.9544;-1.0029,3.4928,1.9136;1.95,2.0112,2.0192;1.7805,1.5094,2.9752;2.9761,2.2929,1.7683;2.6198,-1.3631,-.2179;4.0846,-3.0612,-.1116;4.4831,-2.2374,-1.1154;4.5128,-3.9869,.2586;5.3271,-2.3026,-1.7941;2.9395,-2.499,.4189;3.5648,-1.2053,-1.1564;2.3532,-2.8693,1.1598;3.5356,-.4316,-1.8117;.9108,.4062,-1.0686;.233,-1.0956,.7447;1.8177,.4757,.9539;-2.1991,-.9324,.5229;-1.284,1.1554,-1.833;-2.9671,.1674,.6052;-2.7619,-1.7373,-.3864;-2.261,-1.5502,1.6971;-1.7535,2.2275,-1.1709;-2.3446,.4514,-2.2428;-.6566,1.6089,-2.9141; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H13BF6N5)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.94191919999986 AuxInfo=1/0/N:17,18,1,2,16,28,29,3,30,31,32,33,34,35,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,8.4,17.2,18.2;1.3/rA:35nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HCCFFFFFF/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s1;s2;s28;s28;s28;s29;s29;s29;/rC:-.7781,-.5778,.1474;-.3662,.3324,-.9574;1.4012,-.4093,.0968;-.8707,1.8454,1.2481;.9665,2.8617,1.5931;1.1733,3.5905,.36;1.0283,2.9523,-.5294;.4696,4.4339,.306;2.1964,3.9943,.3367;-.4045,2.5699,1.9393;-.451,2.152,2.9544;-1.0029,3.4928,1.9136;1.95,2.0112,2.0192;1.7805,1.5094,2.9752;2.9761,2.2929,1.7683;2.6198,-1.3631,-.2179;4.0846,-3.0612,-.1116;4.4831,-2.2374,-1.1154;4.5128,-3.9869,.2586;5.3271,-2.3026,-1.7941;2.9395,-2.499,.4189;3.5648,-1.2053,-1.1564;2.3532,-2.8693,1.1598;3.5356,-.4316,-1.8117;.9108,.4062,-1.0686;.233,-1.0956,.7447;1.8177,.4757,.9539;-2.1991,-.9324,.5229;-1.284,1.1554,-1.833;-2.9671,.1674,.6052;-2.7619,-1.7373,-.3864;-2.261,-1.5502,1.6971;-1.7535,2.2275,-1.1709;-2.3446,.4514,-2.2428;-.6566,1.6089,-2.9141; chk=13_TS_TMA.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "13_TS_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 987 A 864 A 864 1343 987 84 83 2016.9623163200 35 35 35 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 -0.0293779270 0.000000 1.489490 0.000000 2.186378 2.187395 0.000000 2.663108 2.721818 3.401579 0.000000 4.118755 3.831281 3.623153 2.127778 0.000000 4.607403 3.836812 4.014920 2.830618 1.447235 0.000000 4.022774 2.998614 3.439663 2.826903 2.125385 1.104304 0.000000 5.167123 4.372336 4.936415 3.063427 2.091795 1.099775 1.790342 0.000000 5.457807 4.653089 4.481216 3.854337 2.091385 1.100153 1.788999 1.782221 0.000000 3.641267 3.660465 3.940912 1.104567 1.443797 2.454604 2.879865 2.627951 3.370691 0.000000 3.929157 4.315155 4.261090 1.783682 2.089584 3.382142 3.868621 3.615115 4.153970 1.098785 0.000000 4.442982 4.317025 4.930205 1.781667 2.092794 2.675678 3.222822 2.374539 3.601934 1.100255 1.784848 0.000000 4.201123 4.128362 3.139406 2.928910 1.368236 2.418773 2.868951 3.316087 2.612301 2.421126 2.580554 3.305438 0.000000 4.347363 4.632368 3.480028 3.181919 2.097956 3.396909 3.863970 4.170874 3.648177 2.640408 2.322293 3.578866 1.092895 0.000000 4.996254 4.737507 3.546284 3.907580 2.095891 2.630108 3.083610 3.606321 2.356323 3.396214 3.629341 4.158589 1.093278 1.870803 0.000000 3.506566 3.512450 1.579184 4.962600 4.884845 5.192720 4.610016 6.205081 5.402587 5.409992 5.643515 6.422393 4.103560 4.376230 4.175857 0.000000 5.466311 5.660466 3.778480 7.104846 6.907157 7.276199 6.758503 8.331826 7.317477 7.487796 7.559734 8.540452 5.901370 5.977238 5.781723 2.245114 0.000000 5.659413 5.490317 3.782787 7.135733 6.760381 6.862643 6.261916 7.914223 6.794927 7.505279 7.757279 8.491544 5.856031 6.170521 5.577617 2.245369 1.358293 0.000000 6.295055 6.628602 4.744203 7.998533 7.826844 8.281248 7.804775 9.341276 8.310846 8.366311 8.342189 9.439678 6.756079 6.712230 6.638924 3.270279 1.085035 2.224743 0.000000 6.634611 6.329005 4.751101 8.054444 7.560242 7.524794 6.905982 8.566572 7.347894 8.398213 8.705068 9.348946 6.674952 7.060845 6.271807 3.270556 2.224864 1.085029 2.777352 0.000000 4.193509 4.564876 2.614791 5.837740 5.831659 6.340731 5.853917 7.360600 6.536144 6.259987 6.289367 7.326567 4.886928 4.893372 4.978341 1.340895 1.381577 2.192030 2.171321 3.261359 0.000000 4.577589 4.225652 2.623979 5.895946 5.554361 5.569397 4.910404 6.596916 5.580056 6.292072 6.655583 7.236085 4.799794 5.255785 4.597543 1.341144 2.192314 1.382111 3.261647 2.171759 2.132181 0.000000 4.010121 4.704027 2.843959 5.712257 5.912282 6.615224 6.204823 7.590404 6.914539 6.147964 6.024764 7.232454 4.972003 4.774607 5.235110 2.058607 2.156646 3.179961 2.593228 4.229754 1.014820 3.098668 0.000000 4.740034 4.066639 2.863346 5.827826 5.388772 5.145323 4.402462 6.128510 5.098778 6.213164 6.729369 7.062409 4.812245 5.455494 4.533456 2.060725 3.179047 2.154842 4.228589 2.590402 3.099182 1.014303 4.021236 0.000000 2.302023 1.283940 1.504485 3.257728 3.621827 3.500011 2.605250 4.278682 4.062315 3.931847 4.592109 4.699329 3.631930 4.280883 3.984141 2.602782 4.796999 4.444259 5.833885 5.231357 3.842919 3.106095 4.216015 2.853714 0.000000 1.283461 2.301128 1.501841 3.181340 4.113138 4.794972 4.317554 5.551922 5.470670 3.907586 3.987139 4.893580 3.771555 3.762407 4.478180 2.587502 4.408180 4.777768 5.187723 5.818305 3.066113 3.837609 2.795289 4.228927 2.450082 0.000000 2.915221 2.905638 1.300486 3.031569 2.612713 3.235782 2.992842 4.231441 3.592352 3.208563 3.458227 4.240306 1.873606 2.270620 2.303796 2.323225 4.333977 4.329756 5.259369 5.252223 3.223839 3.214211 3.393815 3.379782 2.217604 2.241397 0.000000 1.511882 2.674014 3.662887 3.163306 5.055829 5.644121 5.158870 5.997156 6.605072 4.182470 4.298984 4.790339 5.302667 5.273789 6.223805 4.894446 6.664743 7.002688 7.378894 7.993058 5.373063 6.009672 4.987981 6.211912 3.741114 2.447563 4.278148 0.000000 2.679848 1.512109 3.658175 3.184411 4.440142 4.096068 3.205467 4.289431 4.988054 4.123705 4.960505 4.424927 5.102055 5.712739 5.693180 4.918416 7.040212 6.729406 8.026211 7.460953 6.021906 5.435167 6.195467 5.074248 2.441905 3.743350 4.224846 3.278153 0.000000 2.357214 3.038705 4.435381 2.761106 4.869142 5.377801 5.000609 5.486646 6.432646 3.757535 3.973400 4.077782 5.438439 5.473324 6.418111 5.850908 7.788710 8.015496 8.563070 8.980594 6.483219 6.903088 6.150956 6.963166 4.230466 3.443099 4.807354 1.343948 3.123086 0.000000 2.359011 3.217028 4.396424 4.368557 6.242677 6.665519 6.031473 7.000437 7.613111 5.433152 5.623901 5.978184 6.483893 6.517315 7.335572 5.397372 6.978795 7.298734 7.641854 8.230060 5.808206 6.395561 5.462283 6.587550 4.306852 3.265097 5.259915 1.338519 3.555887 2.157165 0.000000 2.355031 3.765743 4.156207 3.696539 5.467401 6.325283 6.004107 6.723159 7.242952 4.525573 4.308463 5.202079 5.524448 5.227620 6.496254 5.246360 6.769125 7.339242 7.340986 8.386517 5.438665 6.496223 4.828984 6.867594 4.640790 2.708043 4.614324 1.328281 4.553716 2.154307 2.151099 0.000000 3.249432 2.358355 4.302495 2.603293 3.929465 3.573214 2.945382 3.462886 4.582200 3.407441 4.326724 3.417427 4.892816 5.495004 5.568921 5.738134 7.948322 7.670275 8.940247 8.428820 6.847728 6.329940 6.947971 5.954538 3.228993 4.319554 4.509672 3.612802 1.344716 2.978473 4.165564 4.770124 0.000000 3.037397 2.362315 4.499425 4.037559 5.611323 5.385537 4.534996 5.502347 6.310821 5.073648 5.786903 5.322195 6.248273 6.735189 6.913014 5.660180 7.629871 7.424118 8.542755 8.163388 6.611427 6.232602 6.683820 5.961771 3.460979 4.238176 5.248213 3.095967 1.337256 2.929010 2.900111 4.419978 2.157003 0.000000 3.764110 2.354218 4.168006 4.174423 4.951642 4.242056 3.214040 4.429196 4.939387 4.954022 5.897148 5.193822 5.594060 6.374376 5.965672 5.180385 7.220946 6.666702 8.252295 7.235909 6.396469 5.369222 6.760830 4.790983 2.703505 4.635951 4.729400 4.544209 1.329663 4.449879 4.692355 5.815217 2.150467 2.153985 0.000000 C10H13BF6N5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.94191919999986 AuxInfo=1/0/N:17,18,1,2,16,28,29,3,30,31,32,33,34,35,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,8.4,17.2,18.2;1.3/rA:35nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HCCFFFFFF/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s1;s2;s28;s28;s28;s29;s29;s29;/rC:.554,-.9946,-.4554;.604,-.1961,.8009;-1.3223,.0968,-.1933;1.7,1.2919,-1.1973;.5019,3.05,-1.2317;.6567,3.5771,.1072;.5143,2.8002,.8789;1.6627,4.0065,.222;-.0798,4.3765,.2768;1.5956,2.252,-1.7334;1.4383,2.0329,-2.7986;2.5422,2.8023,-1.6259;-.7626,2.799,-1.6902;-.8463,2.4421,-2.7198;-1.5532,3.4535,-1.3137;-2.8337,-.2675,.0837;-4.902,-1.1114,-.1409;-4.8796,-.3781,1.0022;-5.7018,-1.6806,-.6031;-5.6558,-.1815,1.7345;-3.6333,-1.025,-.6811;-3.5977,.1266,1.113;-3.2824,-1.4836,-1.5155;-3.2192,.6876,1.8686;-.5055,.4077,1.0313;-.5895,-.9107,-1.0321;-1.313,1.2048,-.874;1.6641,-1.865,-.9995;1.8033,-.0163,1.7041;2.8399,-1.2141,-.9874;1.8222,-2.975,-.2683;1.4297,-2.2407,-2.2517;2.6919,.8378,1.1664;2.4455,-1.1702,1.9146;1.457,.4766,2.8895; 0.3218928 0.2055752 0.1806565 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= 973 973 973 973 973 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1286.02041751593 -1286.17820476518 -0.157787249251 -1286.66353146976 -0.485326704578 -1286.66503638917 -0.001504919408 -1286.66508161459 -0.000045225422 -1286.66510390670 -0.000022292111 -1286.66510473783 -0.000000831131 -1286.66510513668 -0.000000398849 -1286.66510520876 -0.000000072081 -1286.66510524637 -0.000000037615 -1286.66510526069 -0.000000014311 -1286.66510526744 -0.000000006752 -1286.66510526894 -0.000000001501 -1286.66510526917 -0.000000000229 -1286.66510526924 -0.000000000074 -1286.66510526925 -0.000000000013 -1286.66510527 16 0.7608 1.281276613587e+03 -7.064766746764e+03 2.479892089514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570894656 LenY= 1569919500 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. 0.7608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C B H N C H H H C H H C H H C C C H H N N H H N N H C C F F F F F F 13 13 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 1 13 13 19 19 19 19 19 19 0.00059 0.00067 0.02568 0.00542 0.03612 -0.00528 0.00579 0.00095 0.00148 -0.00056 0.00084 0.00097 0.07864 -0.00427 -0.00423 -0.01120 -0.00069 -0.00060 -0.00006 -0.00008 0.00251 0.00237 -0.00032 -0.00032 -0.00334 -0.00437 -0.02231 -0.00313 -0.00279 0.00514 0.00274 0.00002 0.00645 0.00127 -0.00015 0.66220 0.75348 36.82959 24.23901 11.67182 -5.93247 25.90193 4.25403 6.63433 -0.63321 3.73604 4.33435 88.40888 -19.10720 -18.90926 -12.59370 -0.77985 -0.66928 -0.26985 -0.34306 0.81046 0.76613 -1.44068 -1.40929 -1.07878 -1.41274 -99.70498 -3.52400 -3.13836 21.64374 11.53456 0.08610 27.15463 5.35495 -0.65195 0.23629 0.26886 13.14171 8.64908 4.16480 -2.11685 9.24245 1.51795 2.36729 -0.22594 1.33311 1.54660 31.54649 -6.81792 -6.74729 -4.49375 -0.27827 -0.23882 -0.09629 -0.12241 0.28919 0.27337 -0.51407 -0.50287 -0.38493 -0.50410 -35.57721 -1.25745 -1.11984 7.72302 4.11582 0.03072 9.68945 1.91078 -0.23263 0.22089 0.25133 12.28503 8.08526 3.89330 -1.97886 8.63995 1.41899 2.21297 -0.21122 1.24621 1.44578 29.49003 -6.37348 -6.30745 -4.20081 -0.26013 -0.22325 -0.09001 -0.11443 0.27034 0.25555 -0.48056 -0.47009 -0.35984 -0.47124 -33.25800 -1.17548 -1.04684 7.21957 3.84751 0.02872 9.05781 1.78622 -0.21747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.017279 -0.019217 -0.021893 0.003204 -0.236127 -0.004951 -0.003665 -0.000496 -0.004880 0.011201 0.002491 0.008988 -0.279480 -0.041593 0.004913 -0.008125 -0.000242 -0.000733 0.000660 0.000638 -0.016758 -0.016289 -0.000672 -0.000672 -0.021853 -0.014475 -0.027129 -0.001187 -0.001387 0.009891 0.002656 -0.001968 0.013904 0.009052 -0.002098 0.022843 0.027278 0.025445 0.002171 0.342654 -0.006644 -0.003495 -0.001412 0.001200 -0.006657 -0.002568 -0.004230 0.384562 0.001366 0.013965 0.007030 0.001245 0.001521 -0.000073 -0.000493 0.024441 0.019089 0.000294 -0.000387 0.052081 0.023849 0.039690 0.002254 -0.000111 0.001540 0.005733 0.003307 -0.009600 -0.004776 0.002341 -0.005563 -0.008061 -0.003552 -0.005375 -0.106527 0.011595 0.007160 0.001909 0.003680 -0.004543 0.000077 -0.004758 -0.105082 0.040228 -0.018878 0.001095 -0.001004 -0.000788 -0.000587 -0.000145 -0.007683 -0.002801 0.000378 0.001059 -0.030227 -0.009373 -0.012561 -0.001066 0.001498 -0.011431 -0.008389 -0.001339 -0.004304 -0.004276 -0.000243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.025071 0.020427 0.000734 -0.005241 0.218517 0.003129 0.000403 0.003843 0.000641 -0.006079 -0.003829 -0.001638 0.213105 0.009774 -0.027582 0.001253 0.000280 -0.000339 0.000867 0.000181 -0.013075 -0.012547 0.000809 0.000890 0.044858 0.048958 0.017198 -0.000864 -0.000348 -0.016298 -0.012844 0.000294 0.007619 0.000340 0.000416 -0.018876 -0.011514 -0.000112 -0.000325 -0.120741 0.003311 0.003781 0.005956 0.000094 -0.007154 -0.006856 -0.002555 -0.123202 0.001710 -0.029938 -0.000668 0.000096 -0.000083 0.000188 -0.000927 0.008394 0.007981 -0.000351 -0.000616 -0.026680 -0.028521 -0.008675 -0.000860 0.001541 0.000559 -0.002419 0.000078 0.015621 0.003483 0.000694 -0.037529 -0.034102 -0.030471 -0.000850 -0.366074 0.009020 0.000910 0.004073 0.007687 0.006243 0.003337 -0.000561 -0.412909 0.012554 -0.000230 -0.006014 -0.001900 -0.002844 0.000020 -0.000200 -0.028050 -0.029515 0.001136 0.000559 -0.038794 -0.043850 -0.038640 -0.000359 -0.001832 -0.001025 0.002645 0.001352 0.004060 -0.000625 -0.000060 0.4273 0.3688 0.8255 0.8246 -0.5334 -0.1885 0.3707 0.7612 -0.5321 -0.0321 -0.0292 0.0613 -4.308 -3.916 8.224 -1.537 -1.397 2.934 -1.437 -1.306 2.743 1 C 13 -0.2774 0.5694 0.7739 0.9128 -0.0951 0.3972 0.2997 0.8166 -0.4933 -0.029 -0.0264 0.0554 -3.895 -3.537 7.431 -1.39 -1.262 2.652 -1.299 -1.18 2.479 2 C 13 -0.288 0.5138 0.8081 0.9576 0.1455 0.2488 0.0102 0.8455 -0.5339 -0.0229 -0.0218 0.0447 -3.919 -3.734 7.653 -1.398 -1.333 2.731 -1.307 -1.246 2.553 3 B 11 0.1631 0.2148 0.963 0.6532 0.708 -0.2685 0.7394 -0.6728 0.0248 -0.0056 -0.0023 0.008 -2.998 -1.25 4.248 -1.07 -0.446 1.516 -1.0 -0.417 1.417 4 H 1 -0.3761 0.5447 0.7496 0.8833 -0.0336 0.4676 0.2799 0.838 -0.4685 -0.312 -0.3083 0.6203 -12.032 -11.892 23.924 -4.293 -4.243 8.537 -4.013 -3.967 7.98 5 N 14 -0.2985 0.9 -0.3175 0.9336 0.2062 -0.2931 0.1983 0.3839 0.9018 -0.0109 -0.0053 0.0162 -1.458 -0.711 2.169 -0.52 -0.254 0.774 -0.486 -0.237 0.723 6 C 13 0.9523 -0.0855 -0.293 0.0571 0.9929 -0.1043 0.2998 0.0826 0.9504 -0.0049 -0.0036 0.0084 -2.596 -1.903 4.499 -0.926 -0.679 1.605 -0.866 -0.635 1.501 7 H 1 0.8163 -0.2507 -0.5204 -0.0642 0.856 -0.513 0.574 0.4522 0.6827 -0.0055 -0.0041 0.0096 -2.92 -2.21 5.13 -1.042 -0.788 1.83 -0.974 -0.737 1.711 8 H 1 -0.5158 0.6624 -0.5433 0.8561 0.3747 -0.3559 0.0322 0.6487 0.7604 -0.0056 -0.0046 0.0102 -2.99 -2.475 5.465 -1.067 -0.883 1.95 -0.997 -0.826 1.823 9 H 1 0.0016 0.7646 -0.6445 0.5065 0.5551 0.6598 0.8623 -0.3275 -0.3864 -0.0119 -0.0048 0.0167 -1.601 -0.642 2.243 -0.571 -0.229 0.8 -0.534 -0.214 0.748 10 C 13 0.6201 -0.0744 0.781 0.3322 0.9268 -0.1754 0.7107 -0.3682 -0.5994 -0.0057 -0.0046 0.0103 -3.033 -2.439 5.473 -1.082 -0.87 1.953 -1.012 -0.814 1.825 11 H 1 0.2018 0.5261 0.8261 7.0E-4 0.8434 -0.5373 0.9794 -0.109 -0.1699 -0.0057 -0.0039 0.0096 -3.062 -2.067 5.129 -1.093 -0.738 1.83 -1.021 -0.689 1.711 12 H 1 0.8606 0.0362 0.508 -0.4449 0.5389 0.7153 0.2478 0.8416 -0.4799 -0.3432 -0.3395 0.6827 -46.059 -45.558 91.617 -16.435 -16.256 32.691 -15.364 -15.197 30.56 13 C 13 0.9765 -0.2151 0.0123 0.209 0.9319 -0.2965 0.0523 0.2921 0.955 -0.0437 -4.0E-4 0.0442 -23.329 -0.233 23.562 -8.324 -0.083 8.408 -7.782 -0.078 7.86 14 H 1 0.6138 0.2947 0.7324 0.3685 0.7136 -0.5959 0.6982 -0.6356 -0.3294 -0.0441 -1.0E-4 0.0441 -23.507 -0.047 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4.09707 4.10800 4.11748 4.12468 4.12865 4.13736 4.14266 4.15265 4.15465 4.16150 4.17419 4.17444 4.18750 4.19352 4.20208 4.21262 4.22197 4.23938 4.24602 4.24621 4.25087 4.26578 4.27345 4.28343 4.29420 4.29923 4.30690 4.31836 4.32925 4.34192 4.34704 4.35123 4.35980 4.36395 4.39124 4.39410 4.40426 4.41616 4.41937 4.43570 4.44096 4.44486 4.46173 4.47721 4.49518 4.50985 4.52555 4.54441 4.56942 4.62282 4.63711 4.65124 4.65873 4.68022 4.69617 4.69645 4.70031 4.73497 4.74240 4.75361 4.76100 4.76310 4.77693 4.77954 4.78869 4.79514 4.80739 4.82452 4.83811 4.84015 4.86447 4.89042 4.90164 4.92100 4.93125 4.94161 4.97501 4.99284 5.00775 5.01458 5.02811 5.03316 5.04240 5.04677 5.05880 5.07056 5.08379 5.09054 5.10742 5.11300 5.12883 5.13767 5.14875 5.15443 5.15767 5.17205 5.17465 5.19717 5.20085 5.22333 5.23379 5.26244 5.26532 5.28084 5.30985 5.31183 5.32877 5.33829 5.34218 5.34776 5.35334 5.36980 5.37899 5.39397 5.40727 5.41909 5.42685 5.43710 5.44014 5.44497 5.45591 5.47039 5.48274 5.50571 5.51491 5.52308 5.52851 5.54702 5.55313 5.56374 5.58427 5.59192 5.59583 5.61327 5.62480 5.62851 5.65873 5.66394 5.68510 5.72153 5.73649 5.75009 5.75465 5.77139 5.77649 5.78656 5.79520 5.79871 5.81164 5.82335 5.85507 5.86357 5.92163 5.94221 5.94380 6.05468 6.06315 6.11615 6.17228 6.20511 6.22257 6.32431 6.48935 6.73622 6.89087 6.90532 6.90712 6.94622 6.94860 6.94956 6.95098 6.95233 6.95410 6.95822 6.96105 6.96264 6.96420 6.96687 6.96978 6.97382 6.97568 6.98081 6.98696 7.00379 7.07885 7.08523 7.09459 7.09978 7.10988 7.11881 7.16960 7.17262 7.18270 7.19351 7.24383 7.24879 7.46706 7.47572 7.47969 7.48529 7.50308 7.56188 7.61328 7.61799 7.70773 7.70920 7.71769 7.74322 8.39849 8.40637 8.41972 8.42514 8.43173 8.43580 8.57298 8.58118 8.59472 8.60322 8.68067 8.68752 8.80020 8.80742 8.87691 8.88662 8.89234 8.90698 8.99541 8.99764 9.05308 9.06581 9.10620 9.11581 9.12292 9.13543 9.22918 9.24870 9.27663 9.28444 16.16772 22.92386 22.96805 23.02312 23.30200 23.40163 23.55631 23.59042 23.61948 23.71379 23.76387 32.54191 32.61564 33.00000 33.01822 33.03684 57.28671 57.35512 57.41564 57.47003 57.55725 57.58901 2-A. -9.7619 1.5374 0.1311 9.8831 -89.1939 -124.7185 -125.6860 11.4611 -6.3682 1.1437 24.0055 -11.5191 -12.4865 11.4611 -6.3682 1.1437 -138.2612 -22.3709 12.9620 8.7621 -36.8110 19.9679 -8.9894 -10.3978 13.3826 -22.8884 -3372.7416 -2375.3795 -1377.8347 165.6952 -93.6028 -24.1467 106.5818 -12.1877 42.5077 -1050.7977 -836.4854 -649.6693 90.2857 34.5224 -10.9460 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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) GINC-BERON213 GRUFOR 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1286.6651053 S2=0.760757 S2-1=0. 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