Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 20-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 53 54 260 (5D, 7F) def2SVP 78 78 C1[X(C9H16BIN)] C1[X(C9H16BIN)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 259.81846999999993 0 2 AuxInfo=1/0/N:4,3,5,2,1,10,13;16,20,24,15,14/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:28nC3C3C3C3C3HHHHBHHNICCHHHCHHHCHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;;s14;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;/rC:-2.6575,.8515,-1.207;-2.7734,-.6147,.6405;-3.572,.3127,1.2995;-3.9189,1.5251,.7094;-3.4414,1.7889,-.5784;-2.2543,1.0062,-2.2067;-3.9208,.0675,2.3037;-4.5442,2.2455,1.2385;-3.6759,2.7187,-1.0972;-1.3806,-1.2434,-1.3819;-1.3363,-2.3949,-1.0432;-1.2389,-.9334,-2.5386;-2.3135,-.3391,-.627;.9133,-.4017,-.4013;3.0719,.5423,.4502;3.4595,1.576,-.5788;2.7034,2.37,-.666;4.4134,2.0523,-.2785;3.6085,1.1285,-1.5723;2.7176,1.1189,1.7992;1.9577,1.9101,1.7191;2.3445,.3475,2.4888;3.622,1.5672,2.2554;4.0012,-.6455,.5115;3.6295,-1.4215,1.1965;4.1502,-1.1,-.4788;4.9917,-.3166,.8826;-2.5176,-1.5383,1.1163; /usr/local/CompChem/Gaussian/g16/g16 Output=41_tBuI_TS.log chk=41_tBuI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 1 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 14 15 15 15 16 16 16 20 20 20 24 24 24 5 6 13 3 13 28 4 7 5 8 9 11 12 13 14 15 16 20 24 17 18 19 21 22 23 25 26 27 1.3741 1.089 1.3683 1.39 1.3762 1.07 1.3923 1.0909 1.3986 1.0908 1.0903 1.2011 1.2059 1.5027 2.6329 2.5051 1.5093 1.5093 1.5093 1.0999 1.1076 1.0998 1.1 1.0999 1.1077 1.0998 1.0997 1.1077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 1 1 2 14 14 14 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 6 13 13 13 28 28 4 7 7 5 8 8 4 9 9 12 13 14 13 14 14 2 10 10 16 20 24 20 24 24 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 122.2936 122.8898 114.8144 119.672 120.164 120.164 121.5447 118.0468 120.408 117.9974 120.8175 121.1852 119.1658 119.1288 121.7054 120.8389 117.2689 99.748 113.5896 99.9424 99.288 118.7299 117.8219 123.3427 104.3363 104.212 104.3486 114.0808 114.1169 114.1343 111.834 109.3176 111.8368 107.6452 108.3823 107.6517 111.8288 111.8438 109.3326 108.4032 107.6374 107.6201 111.8685 111.8426 109.2987 108.3638 107.6394 107.6532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 10 10 14 14 15 15 8 8 -1 -2 178.4063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.0267 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 6 6 13 13 5 5 6 6 13 13 28 28 3 3 28 28 2 2 7 7 3 3 8 8 11 11 12 12 14 14 11 11 11 12 12 12 13 13 13 14 14 14 20 20 20 24 24 24 14 14 14 16 16 16 24 24 24 14 14 14 16 16 16 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 13 13 13 13 3 3 3 3 13 13 13 13 4 4 4 4 5 5 5 5 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 4 9 4 9 2 10 2 10 4 7 4 7 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 2 16 20 24 16 20 24 16 20 24 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 -179.6586 0.4146 -0.2218 179.8514 0.1519 -176.2379 179.6274 3.2376 -0.2093 -179.9267 179.7907 0.0733 0.0644 176.2421 -179.9356 -3.7579 0.138 -179.841 179.8488 -0.1302 0.0727 179.9976 -179.9484 -0.0235 -162.3629 21.4269 -13.6704 170.1194 91.5373 -84.6729 146.3333 -94.4136 26.3953 22.2341 141.4871 -97.7039 -93.3967 25.8564 146.6653 60.7541 179.8632 -61.0178 -52.311 66.7981 -174.0828 173.9989 -66.8919 52.2271 -60.7012 61.0989 -179.8072 52.438 174.2382 -66.668 -173.8801 -52.0799 67.0139 -60.8712 60.9055 -179.9824 -174.1088 -52.332 66.7801 52.2262 174.003 -66.8849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 273 A 260 A 454 273 822.5730201180 28 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 68 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07483 0.00009 0.00259 0.00338 0.00372 0.00580 0.01212 0.01471 0.01647 0.01727 0.01759 0.01888 0.02201 0.02243 0.02354 0.02673 0.02794 0.02834 0.02880 0.03763 0.04136 0.04172 0.04288 0.04293 0.04360 0.04429 0.04553 0.04555 0.04575 0.04682 0.06804 0.10044 0.10353 0.10737 0.10819 0.11471 0.11997 0.12007 0.12010 0.12317 0.12378 0.12802 0.14067 0.14106 0.14120 0.14518 0.16292 0.16393 0.17828 0.18586 0.20223 0.20475 0.24230 0.24553 0.25392 0.30352 0.30761 0.30790 0.32462 0.32815 0.32824 0.33848 0.34499 0.34666 0.34702 0.34729 0.34755 0.34830 0.36768 0.36887 0.37054 0.37585 0.41496 0.42566 0.43764 0.45738 0.48038 0.54084 2.031277924e-12 0.00000000e+00 Linear search 1 2 0.00024651 0.00000002 0.00000001 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 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 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 2.60507 2.05887 2.57861 2.60506 2.57862 2.05887 2.64296 2.06095 2.64295 2.06106 2.06095 2.27914 2.27913 2.83405 4.91812 4.76237 2.85058 2.85047 2.85052 2.07814 2.09333 2.07807 2.07829 2.07854 2.09333 2.07845 2.07815 2.09335 2.14126 2.12930 2.01255 2.12930 2.14127 2.01255 2.09210 2.07466 2.11643 2.05923 2.11198 2.11197 2.09210 2.07466 2.11643 2.13451 1.99657 1.75272 1.99661 1.75232 1.73022 2.06431 2.10841 2.10845 1.81749 1.81520 1.81616 1.99509 1.99500 1.99429 1.95236 1.90686 1.95221 1.87891 1.89171 1.87897 1.95194 1.95202 1.90743 1.89248 1.87865 1.87846 1.95207 1.95205 1.90723 1.89236 1.87849 1.87880 3.11726 3.14249 -3.13106 0.01078 -0.00310 3.13874 0.00915 -3.06488 3.13805 0.06402 0.00299 -3.13887 3.13106 -0.01080 -0.00909 3.06493 -3.13809 -0.06407 0.00320 -3.14071 -3.13812 0.00115 -0.00315 3.13819 3.14077 -0.00108 -2.89962 0.31125 -0.31297 2.89791 1.53508 -1.53724 1.40805 -2.77946 -0.69115 -0.79301 1.30267 -2.89220 -2.83396 -0.73828 1.35003 1.06228 3.14090 -1.06370 -0.90650 1.17211 -3.03248 3.03218 -1.17240 0.90619 -1.06759 1.05896 3.13719 0.90256 3.02911 -1.17585 -3.03578 -0.90924 1.16899 -1.06092 1.06558 -3.13908 -3.03160 -0.90510 1.17343 0.90671 3.03321 -1.17145 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -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 -0.00005 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00002 0.00029 0.00030 0.00027 0.00029 0.00029 0.00027 0.00030 0.00031 0.00028 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -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 -0.00005 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00002 0.00029 0.00030 0.00027 0.00029 0.00029 0.00027 0.00030 0.00031 0.00028 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 2.60507 2.05887 2.57861 2.60506 2.57862 2.05887 2.64296 2.06095 2.64295 2.06106 2.06095 2.27914 2.27913 2.83405 4.91813 4.76237 2.85058 2.85047 2.85052 2.07814 2.09333 2.07807 2.07829 2.07854 2.09333 2.07845 2.07815 2.09335 2.14126 2.12930 2.01256 2.12930 2.14127 2.01255 2.09210 2.07466 2.11643 2.05923 2.11198 2.11197 2.09210 2.07466 2.11643 2.13451 1.99657 1.75273 1.99661 1.75232 1.73023 2.06431 2.10841 2.10846 1.81749 1.81520 1.81616 1.99510 1.99501 1.99427 1.95236 1.90686 1.95221 1.87891 1.89171 1.87897 1.95194 1.95202 1.90743 1.89248 1.87865 1.87846 1.95207 1.95205 1.90723 1.89236 1.87849 1.87880 3.11721 3.14254 -3.13106 0.01078 -0.00310 3.13874 0.00915 -3.06488 3.13805 0.06402 0.00299 -3.13887 3.13106 -0.01080 -0.00909 3.06493 -3.13809 -0.06407 0.00320 -3.14071 -3.13812 0.00115 -0.00315 3.13819 3.14077 -0.00108 -2.89963 0.31124 -0.31297 2.89789 1.53506 -1.53725 1.40834 -2.77916 -0.69087 -0.79272 1.30296 -2.89194 -2.83366 -0.73797 1.35031 1.06232 3.14094 -1.06366 -0.90647 1.17214 -3.03245 3.03221 -1.17236 0.90623 -1.06760 1.05894 3.13717 0.90255 3.02910 -1.17586 -3.03579 -0.90924 1.16898 -1.06090 1.06560 -3.13906 -3.03158 -0.90508 1.17344 0.90672 3.03322 -1.17144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000875 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.605413e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 14 15 15 15 16 16 16 20 20 20 24 24 24 5 6 13 3 13 28 4 7 5 8 9 11 12 13 14 15 16 20 24 17 18 19 21 22 23 25 26 27 1.3785 1.0895 1.3645 1.3785 1.3645 1.0895 1.3986 1.0906 1.3986 1.0907 1.0906 1.2061 1.2061 1.4997 2.6026 2.5201 1.5085 1.5084 1.5084 1.0997 1.1077 1.0997 1.0998 1.0999 1.1077 1.0999 1.0997 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 1 1 2 14 14 14 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 6 13 13 13 28 28 4 7 7 5 8 8 4 9 9 12 13 14 13 14 14 2 10 10 16 20 24 20 24 24 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 122.6851 121.9998 115.3109 121.9996 122.6859 115.3103 119.8684 118.8692 121.2623 117.9852 121.0075 121.0072 119.8683 118.8693 121.2624 122.2982 114.3948 100.4236 114.3976 100.4007 99.1345 118.2763 120.8029 120.8055 104.1344 104.0033 104.0584 114.31 114.3053 114.2642 111.8617 109.2547 111.8533 107.6535 108.387 107.6568 111.8377 111.8425 109.2878 108.4314 107.6389 107.6281 111.8453 111.8441 109.2761 108.4243 107.6296 107.6471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 10 14 15 8 -1 178.6056 -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 6 6 13 13 5 5 6 6 13 13 28 28 3 3 28 28 2 2 7 7 3 3 8 8 11 11 12 12 14 14 11 11 11 12 12 12 13 13 13 14 14 14 20 20 20 24 24 24 14 14 14 16 16 16 24 24 24 14 14 14 16 16 16 20 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 13 13 13 13 3 3 3 3 13 13 13 13 4 4 4 4 5 5 5 5 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 4 9 4 9 2 10 2 10 4 7 4 7 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 2 16 20 24 16 20 24 16 20 24 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 -179.3967 0.6175 -0.1775 179.8367 0.5242 -175.6047 179.7972 3.6683 0.1713 -179.844 179.3963 -0.619 -0.521 175.6077 -179.7995 -3.6707 0.1834 -179.9496 -179.801 0.066 -0.1804 179.8051 179.9526 -0.0619 -166.1361 17.8332 -17.9316 166.0378 87.9535 -88.0771 80.6751 -159.2514 -39.5998 -45.4361 74.6374 -165.711 -162.3738 -42.3003 77.3513 60.8644 179.96 -60.9453 -51.9387 67.157 -173.7484 173.7308 -67.1735 51.9211 -61.1682 60.674 179.7477 51.7129 173.5551 -67.3712 -173.9377 -52.0955 66.9782 -60.7861 61.0535 -179.8558 -173.6979 -51.8583 67.2324 51.9505 173.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0175440381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81846999999993 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AuxInfo=1/0/N:4,3,5,2,1,10,13;16,20,24,15;14/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3;4.3;/rA:28nC3C3C3C3C3HHHHBHHNI0C3CHHHCHHHCHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;/rC:2.8355,-.1844,1.172;2.8383,-.1893,-1.1706;3.6418,.9305,-1.1994;4.0587,1.5196,-.0014;3.6389,.9356,1.198;2.4743,-.6705,2.0777;3.9403,1.3398,-2.1653;4.6938,2.4063,-.0025;3.935,1.349,2.1629;1.4722,-1.9109,.0027;1.3888,-2.4884,-1.0528;1.3877,-2.4851,1.0599;2.4245,-.7524,.0014;-.7751,-.5983,.0001;-2.9197,.7253,-.0006;-3.9655,-.2675,.4421;-3.7585,-.6588,1.4488;-4.9538,.232,.4725;-4.0425,-1.1175,-.2513;-2.6625,1.8375,.9854;-2.4566,1.4505,1.994;-1.8178,2.4708,.6768;-3.5599,2.4836,1.0504;-3.0659,1.1853,-1.4297;-2.2236,1.819,-1.7439;-3.1423,.338,-2.1265;-3.9919,1.7853,-1.5278;2.4793,-.6792,-2.0751; 1.2775006 0.2967708 0.2792204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 28 MxSgA2= 28. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 28 MxSgA2= 28. 1 0.8258 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 8443 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 2.54D-14 1.15D-09 XBig12= 1.29D-01 1.59D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.54D-14 1.15D-09 XBig12= 1.35D-02 3.59D-02. 81 vectors produced by pass 2 Test12= 2.54D-14 1.15D-09 XBig12= 5.03D-04 6.00D-03. 81 vectors produced by pass 3 Test12= 2.54D-14 1.15D-09 XBig12= 1.57D-05 8.90D-04. 81 vectors produced by pass 4 Test12= 2.54D-14 1.15D-09 XBig12= 1.96D-07 6.41D-05. 81 vectors produced by pass 5 Test12= 2.54D-14 1.15D-09 XBig12= 2.07D-09 6.20D-06. 81 vectors produced by pass 6 Test12= 2.54D-14 1.15D-09 XBig12= 1.97D-11 5.90D-07. 49 vectors produced by pass 7 Test12= 2.54D-14 1.15D-09 XBig12= 1.45D-13 5.28D-08. 10 vectors produced by pass 8 Test12= 2.54D-14 1.15D-09 XBig12= 1.11D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 626 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 325.052 8.803 175.174 -0.720 -0.122 157.864 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 C C C C C H H H H B H H N I C C H H H C H H H C H H H H 13 13 13 13 13 1 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 0.03767 0.04203 -0.03250 0.04715 -0.02998 -0.00300 0.00144 -0.00390 0.00134 0.06240 -0.00557 -0.00506 -0.04406 0.00025 0.18055 -0.01526 0.00152 0.00882 0.00154 -0.01490 0.00157 0.00157 0.00906 -0.01466 0.00161 0.00162 0.00932 -0.00333 42.34899 47.24419 -36.53799 53.00729 -33.69790 -13.40944 6.44784 -17.45488 5.97842 89.50244 -24.91867 -22.61337 -14.23688 0.22699 202.97383 -17.15804 6.80116 39.43813 6.88299 -16.75040 6.99716 6.99553 40.51397 -16.48014 7.21547 7.22572 41.65152 -14.89031 15.11117 16.85790 -13.03766 18.91432 -12.02425 -4.78482 2.30075 -6.22833 2.13325 31.93670 -8.89160 -8.06901 -5.08007 0.08099 72.42611 -6.12242 2.42682 14.07251 2.45602 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0.8255 0.8253 0.8253 0.8253 0.8254 0.8253 0.8253 0.8252 0.8254 0.8254 0.8254 0.8247 0.8254 0.8254 0.8254 0.8254 open 1 1 1 -729.495574588716 -729.495581680620 -0.000007091904 -729.495582048562 -0.000000367942 -729.495582054343 -0.000000005781 -729.495582055072 -0.000000000729 -729.495582055252 -0.000000000180 -729.495582055300 -0.000000000048 -729.495582055325 -0.000000000026 -729.495582055348 -0.000000000022 -729.495582055359 -0.000000000012 -729.495582055360 -0.000000000001 -729.495582055372 -0.000000000011 -729.495582055 12 0.8254 5.400450458956e+02 -3.277979624411e+03 1.183814831234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572707966 LenY= 1572632996 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. 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2.25587 2.28600 2.29046 2.29055 2.35858 2.37672 2.40060 2.45030 2.45180 2.46728 2.46758 2.48181 2.50035 2.53656 2.63131 2.63278 2.64217 2.64273 2.66196 2.67854 2.71297 2.71448 2.72649 2.72718 2.77723 2.78516 2.78745 2.80814 2.85222 2.95823 2.96958 2.96995 2.98674 3.01255 3.02338 3.02358 3.03248 3.06910 3.15043 3.15086 3.17910 3.20165 3.39554 3.72116 18.95919 18.98337 19.65748 56.67426 -14.52731 -10.36550 -10.36549 -10.33902 -10.33813 -10.33806 -10.32068 -10.28720 -10.28666 -10.28545 -6.90594 -6.84436 -4.92708 -4.91379 -4.91369 -1.96026 -1.95685 -1.95674 -1.94565 -1.94565 -1.09344 -0.93208 -0.89065 -0.88852 -0.77297 -0.77210 -0.75869 -0.75732 -0.73154 -0.67864 -0.60706 -0.60702 -0.59298 -0.57701 -0.54769 -0.53875 -0.52297 -0.51883 -0.51839 -0.49080 -0.47487 -0.46357 -0.46263 -0.45391 -0.44202 -0.41555 -0.41543 -0.41249 -0.40119 -0.37073 -0.32362 -0.29581 -0.29356 -0.01788 0.03030 0.03298 0.12439 0.13476 0.14899 0.16269 0.17552 0.18833 0.19487 0.19614 0.20484 0.20836 0.20858 0.21429 0.21451 0.23321 0.24579 0.24838 0.26637 0.27639 0.27874 0.28742 0.30497 0.31683 0.33290 0.33420 0.34509 0.35157 0.37202 0.37714 0.40999 0.41148 0.45060 0.45675 0.46622 0.46762 0.47887 0.48082 0.49956 0.51088 0.51364 0.53711 0.54193 0.54859 0.56333 0.56421 0.56592 0.57555 0.58384 0.60144 0.60956 0.62495 0.65811 0.65924 0.67066 0.68570 0.69674 0.69935 0.71354 0.71640 0.72508 0.72878 0.73264 0.73448 0.74334 0.74947 0.75828 0.76102 0.77309 0.77746 0.78435 0.79024 0.79534 0.79739 0.79997 0.80678 0.81396 0.82309 0.82558 0.83106 0.83843 0.84404 0.85639 0.87596 0.88253 0.93535 0.93864 1.01344 1.04082 1.06327 1.08086 1.13940 1.15246 1.15719 1.16203 1.17146 1.17713 1.23188 1.23249 1.25372 1.27304 1.29927 1.31536 1.34485 1.36037 1.37811 1.39966 1.41418 1.45424 1.51346 1.52873 1.55632 1.56174 1.61296 1.63041 1.63217 1.63380 1.68063 1.68093 1.68735 1.70308 1.73071 1.75439 1.79492 1.80197 1.80908 1.81852 1.82522 1.84619 1.84984 1.85631 1.85639 1.87544 1.89483 1.89514 1.92226 1.92252 1.92637 1.92976 1.94427 1.97070 1.99039 1.99513 1.99574 2.01070 2.02114 2.03482 2.04012 2.04064 2.05595 2.08230 2.09011 2.14839 2.18856 2.19615 2.22036 2.22520 2.26003 2.26059 2.29138 2.29780 2.29787 2.36025 2.38073 2.40343 2.45291 2.45516 2.46877 2.46905 2.48297 2.50347 2.53706 2.63793 2.63944 2.64494 2.64531 2.66847 2.68062 2.71442 2.71754 2.72809 2.72882 2.77751 2.78577 2.78997 2.81279 2.85520 2.95940 2.97317 2.97351 2.98669 3.01421 3.02651 3.02663 3.03369 3.07020 3.15249 3.15292 3.18042 3.20272 3.39691 3.72227 18.95940 18.98359 19.65412 56.67426 2-A. 1.25517592e+00 1.43301169e+00 -7.99628741e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1903 3.6424 -0.0020 4.8420 -77.3032 -99.5294 -90.0696 5.3107 -0.0140 0.0241 11.6642 -10.5620 -1.1022 5.3107 -0.0140 0.0241 -19.7854 0.2106 0.9606 -9.6034 30.6330 -0.3904 6.5739 -3.6217 -0.7050 -0.3867 -4136.8668 -858.8162 -508.2417 165.4027 1.7055 83.8945 -1.1764 -2.7422 0.7628 -800.0635 -738.9893 -227.3578 2.2940 1.3528 31.1259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -729.4955821 0.825403 0. 0.752717 8.125E-9 5.224E-7 3.329799,-3.0528921,-0.2769069,7.9983792,3.1652474,0.353004 C01 [X(C9H16B1I1N1)] -0.6002265 -1.6946877 -0.6298822 -0.000000260 0.000000451 0.000000284 -0.000000359 0.000000085 -0.000000192 -0.000000214 0.000000087 0.000000226 -0.000000235 0.000000238 0.000000133 -0.000000206 0.000000268 0.000000412 0.000000060 0.000000282 0.000000179 -0.000000271 0.000000133 0.000000204 -0.000000345 0.000000238 0.000000289 -0.000000202 0.000000333 0.000000279 -0.000000414 0.000000038 -0.000000323 0.000000104 0.000000294 0.000000143 0.000000266 0.000000093 0.000000092 0.000000681 0.000000212 0.000000298 0.000000792 0.000000510 -0.000000478 -0.000000321 0.000001020 0.000002076 -0.000000154 0.000000928 -0.000000149 0.000000512 -0.000000163 -0.000000041 0.000000277 -0.000000178 -0.000000382 0.000000235 -0.000000173 -0.000000082 0.000000395 -0.000000913 -0.000002218 0.000000097 0.000000109 -0.000000240 -0.000000189 -0.000000280 -0.000000074 -0.000000079 -0.000000295 -0.000000225 0.000000121 -0.000002247 0.000000075 -0.000000182 -0.000000327 -0.000000216 -0.000000000 -0.000000402 0.000000021 -0.000000069 -0.000000461 -0.000000190 -0.000000042 0.000000121 0.000000098 259.81846999999993 AuxInfo=1/0/N:4,3,5,2,1,10,13;16,20,24,15;14/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3;4.3;/rA:28nC3C3C3C3C3HHHHBHHNI0C3CHHHCHHHCHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;/rC:-2.8169,-.3756,.709;-2.5207,.342,-1.5013;-2.8238,-.9151,-1.979;-3.1337,-1.9443,-1.0842;-3.1269,-1.6495,.283;-2.7885,-.098,1.7622;-2.8164,-1.0848,-3.0563;-3.3754,-2.9459,-1.4418;-3.3635,-2.4107,1.0273;-2.0798,1.9737,.3291;-2.0889,2.8389,-.5112;-2.3578,2.1923,1.4822;-2.5079,.6245,-.1663;.4789,1.5452,.5358;2.9476,1.0723,.7181;3.4679,2.1699,1.6125;2.9996,2.144,2.6072;4.5593,2.0412,1.7516;3.3022,3.1659,1.177;3.0111,-.3067,1.3261;2.5453,-.3366,2.3219;2.52,-1.0576,.6897;4.0711,-.6069,1.4422;3.4407,1.1454,-.7056;2.9527,.3967,-1.3467;3.276,2.1398,-1.1451;4.5301,.9455,-.7259;-2.2635,1.174,-2.1559; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 78 C1[X(C9H16BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81846999999993 AuxInfo=1/0/N:4,3,5,2,1,10,13;16,20,24,15;14/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3;4.3;/rA:28nC3C3C3C3C3HHHHBHHNI0C3CHHHCHHHCHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;/rC:-2.8169,-.3756,.709;-2.5207,.342,-1.5013;-2.8238,-.9151,-1.979;-3.1337,-1.9443,-1.0842;-3.1269,-1.6495,.283;-2.7885,-.098,1.7622;-2.8164,-1.0848,-3.0563;-3.3754,-2.9459,-1.4418;-3.3635,-2.4106,1.0273;-2.0798,1.9737,.3291;-2.0889,2.8389,-.5112;-2.3578,2.1923,1.4822;-2.5079,.6245,-.1663;.4789,1.5452,.5358;2.9476,1.0723,.7181;3.4679,2.1699,1.6125;2.9996,2.144,2.6072;4.5593,2.0412,1.7516;3.3022,3.1659,1.177;3.0111,-.3067,1.3261;2.5453,-.3366,2.3219;2.52,-1.0576,.6897;4.0711,-.6069,1.4422;3.4407,1.1454,-.7056;2.9527,.3967,-1.3467;3.276,2.1398,-1.1451;4.5301,.9455,-.7259;-2.2635,1.174,-2.1559; 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 12 12 12 12 12 1 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "41_tBuI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 14 15 15 15 16 16 16 20 20 20 24 24 24 5 6 13 3 13 28 4 7 5 8 9 11 12 13 14 15 16 20 24 17 18 19 21 22 23 25 26 27 1.3785 1.0895 1.3645 1.3785 1.3645 1.0895 1.3986 1.0906 1.3986 1.0907 1.0906 1.2061 1.2061 1.4997 2.6026 2.5201 1.5085 1.5084 1.5084 1.0997 1.1077 1.0997 1.0998 1.0999 1.1077 1.0999 1.0997 1.1078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 1 1 2 14 14 14 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 6 13 13 13 28 28 4 7 7 5 8 8 4 9 9 12 13 14 13 14 14 2 10 10 16 20 24 20 24 24 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 122.6851 121.9998 115.3109 121.9996 122.6859 115.3103 119.8684 118.8692 121.2623 117.9852 121.0075 121.0072 119.8683 118.8693 121.2624 122.2982 114.3948 100.4236 114.3976 100.4007 99.1345 118.2763 120.8029 120.8055 104.1344 104.0033 104.0584 114.31 114.3053 114.2642 111.8617 109.2547 111.8533 107.6535 108.387 107.6568 111.8377 111.8425 109.2878 108.4314 107.6389 107.6281 111.8453 111.8441 109.2761 108.4243 107.6296 107.6471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 10 10 14 14 15 15 8 8 -1 -2 178.6056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0515 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 6 6 13 13 5 5 6 6 13 13 28 28 3 3 28 28 2 2 7 7 3 3 8 8 11 11 12 12 14 14 11 11 11 12 12 12 13 13 13 14 14 14 20 20 20 24 24 24 14 14 14 16 16 16 24 24 24 14 14 14 16 16 16 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 13 13 13 13 3 3 3 3 13 13 13 13 4 4 4 4 5 5 5 5 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 4 9 4 9 2 10 2 10 4 7 4 7 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 2 16 20 24 16 20 24 16 20 24 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 -179.3967 0.6175 -0.1775 179.8367 0.5242 -175.6047 179.7972 3.6683 0.1713 -179.844 179.3963 -0.619 -0.521 175.6077 -179.7995 -3.6707 0.1834 -179.9496 -179.801 0.066 -0.1804 179.8051 179.9526 -0.0619 -166.1361 17.8332 -17.9316 166.0378 87.9535 -88.0771 80.6751 -159.2514 -39.5998 -45.4361 74.6374 -165.711 -162.3738 -42.3003 77.3513 60.8644 179.96 -60.9453 -51.9387 67.157 -173.7484 173.7308 -67.1735 51.9211 -61.1682 60.674 179.7477 51.7129 173.5551 -67.3712 -173.9377 -52.0955 66.9782 -60.7861 61.0535 -179.8558 -173.6979 -51.8583 67.2324 51.9505 173.7901 -67.1192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.07425 0.00025 0.00247 0.00326 0.00330 0.00582 0.01180 0.01372 0.01441 0.01732 0.01734 0.01860 0.02173 0.02279 0.02381 0.02692 0.02868 0.02876 0.02976 0.03700 0.03944 0.03999 0.04269 0.04277 0.04344 0.04434 0.04510 0.04555 0.04560 0.04832 0.06934 0.09733 0.09810 0.10766 0.11199 0.11409 0.11959 0.12000 0.12010 0.12387 0.12461 0.12839 0.14064 0.14067 0.14082 0.14505 0.16092 0.16115 0.18094 0.18875 0.20317 0.20451 0.24162 0.24244 0.25718 0.30529 0.30573 0.30644 0.32382 0.32777 0.32789 0.33872 0.34505 0.34666 0.34705 0.34715 0.34755 0.34857 0.36826 0.36929 0.37048 0.37410 0.37507 0.43011 0.44620 0.46676 0.48187 0.54488 R16 R15 R14 D28 D25 1 0.68914 -0.54818 0.22704 -0.14061 0.14051 D27 D26 A20 A18 R5 Angle between quadratic step and forces= 62.42 degrees. 1 2 0.00007039 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.60507 2.05887 2.57861 2.60506 2.57862 2.05887 2.64296 2.06095 2.64295 2.06106 2.06095 2.27914 2.27913 2.83405 4.91812 4.76237 2.85058 2.85047 2.85052 2.07814 2.09333 2.07807 2.07829 2.07854 2.09333 2.07845 2.07815 2.09335 2.14126 2.12930 2.01255 2.12930 2.14127 2.01255 2.09210 2.07466 2.11643 2.05923 2.11198 2.11197 2.09210 2.07466 2.11643 2.13451 1.99657 1.75272 1.99661 1.75232 1.73022 2.06431 2.10841 2.10845 1.81749 1.81520 1.81616 1.99509 1.99500 1.99429 1.95236 1.90686 1.95221 1.87891 1.89171 1.87897 1.95194 1.95202 1.90743 1.89248 1.87865 1.87846 1.95207 1.95205 1.90723 1.89236 1.87849 1.87880 3.11726 3.14249 -3.13106 0.01078 -0.00310 3.13874 0.00915 -3.06488 3.13805 0.06402 0.00299 -3.13887 3.13106 -0.01080 -0.00909 3.06493 -3.13809 -0.06407 0.00320 -3.14071 -3.13812 0.00115 -0.00315 3.13819 3.14077 -0.00108 -2.89962 0.31125 -0.31297 2.89791 1.53508 -1.53724 1.40805 -2.77946 -0.69115 -0.79301 1.30267 -2.89220 -2.83396 -0.73828 1.35003 1.06228 3.14090 -1.06370 -0.90650 1.17211 -3.03248 3.03218 -1.17240 0.90619 -1.06759 1.05896 3.13719 0.90256 3.02911 -1.17585 -3.03578 -0.90924 1.16899 -1.06092 1.06558 -3.13908 -3.03160 -0.90510 1.17343 0.90671 3.03321 -1.17145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 2.60507 2.05887 2.57861 2.60506 2.57862 2.05887 2.64296 2.06095 2.64295 2.06106 2.06095 2.27914 2.27913 2.83405 4.91812 4.76237 2.85058 2.85047 2.85052 2.07814 2.09333 2.07807 2.07829 2.07854 2.09333 2.07845 2.07815 2.09335 2.14126 2.12930 2.01256 2.12930 2.14127 2.01255 2.09210 2.07466 2.11643 2.05923 2.11198 2.11197 2.09210 2.07466 2.11643 2.13451 1.99657 1.75273 1.99661 1.75232 1.73022 2.06431 2.10841 2.10846 1.81749 1.81520 1.81616 1.99510 1.99501 1.99427 1.95236 1.90686 1.95221 1.87891 1.89171 1.87896 1.95194 1.95202 1.90743 1.89248 1.87865 1.87846 1.95207 1.95205 1.90723 1.89236 1.87849 1.87880 3.11719 3.14255 -3.13106 0.01078 -0.00310 3.13874 0.00915 -3.06488 3.13805 0.06402 0.00299 -3.13887 3.13106 -0.01080 -0.00909 3.06493 -3.13809 -0.06406 0.00320 -3.14071 -3.13812 0.00115 -0.00315 3.13819 3.14077 -0.00108 -2.89963 0.31124 -0.31298 2.89789 1.53506 -1.53725 1.40807 -2.77943 -0.69115 -0.79300 1.30269 -2.89222 -2.83393 -0.73824 1.35004 1.06233 3.14094 -1.06365 -0.90647 1.17214 -3.03245 3.03222 -1.17236 0.90624 -1.06761 1.05894 3.13716 0.90255 3.02909 -1.17586 -3.03579 -0.90925 1.16898 -1.06090 1.06561 -3.13905 -3.03158 -0.90508 1.17345 0.90672 3.03322 -1.17144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000301 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.753026e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 14 15 15 15 16 16 16 20 20 20 24 24 24 5 6 13 3 13 28 4 7 5 8 9 11 12 13 14 15 16 20 24 17 18 19 21 22 23 25 26 27 1.3785 1.0895 1.3645 1.3785 1.3645 1.0895 1.3986 1.0906 1.3986 1.0907 1.0906 1.2061 1.2061 1.4997 2.6026 2.5201 1.5085 1.5084 1.5084 1.0997 1.1077 1.0997 1.0998 1.0999 1.1077 1.0999 1.0997 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 1 1 2 14 14 14 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 6 13 13 13 28 28 4 7 7 5 8 8 4 9 9 12 13 14 13 14 14 2 10 10 16 20 24 20 24 24 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 122.6851 121.9998 115.3109 121.9996 122.6859 115.3103 119.8684 118.8692 121.2623 117.9852 121.0075 121.0072 119.8683 118.8693 121.2624 122.2982 114.3948 100.4236 114.3976 100.4007 99.1345 118.2763 120.8029 120.8055 104.1344 104.0033 104.0584 114.31 114.3053 114.2642 111.8617 109.2547 111.8533 107.6535 108.387 107.6568 111.8377 111.8425 109.2878 108.4314 107.6389 107.6281 111.8453 111.8441 109.2761 108.4243 107.6296 107.6471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 10 14 15 8 -1 178.6056 -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 6 6 13 13 5 5 6 6 13 13 28 28 3 3 28 28 2 2 7 7 3 3 8 8 11 11 12 12 14 14 11 11 11 12 12 12 13 13 13 14 14 14 20 20 20 24 24 24 14 14 14 16 16 16 24 24 24 14 14 14 16 16 16 20 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 13 13 13 13 3 3 3 3 13 13 13 13 4 4 4 4 5 5 5 5 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 4 9 4 9 2 10 2 10 4 7 4 7 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 2 16 20 24 16 20 24 16 20 24 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 -179.3967 0.6175 -0.1775 179.8367 0.5242 -175.6047 179.7972 3.6683 0.1713 -179.844 179.3963 -0.619 -0.521 175.6077 -179.7995 -3.6707 0.1834 -179.9496 -179.801 0.066 -0.1804 179.8051 179.9526 -0.0619 -166.1361 17.8332 -17.9316 166.0378 87.9535 -88.0771 80.6751 -159.2514 -39.5998 -45.4361 74.6374 -165.711 -162.3738 -42.3003 77.3513 60.8644 179.96 -60.9453 -51.9387 67.157 -173.7484 173.7308 -67.1735 51.9211 -61.1682 60.674 179.7477 51.7129 173.5551 -67.3712 -173.9377 -52.0955 66.9782 -60.7861 61.0535 -179.8558 -173.6979 -51.8583 67.2324 51.9505 173.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 273 A 260 A 260 454 273 54 53 824.6417739697 28 28 28 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 -0.0176087439 0.000000 2.342667 0.000000 2.741684 1.378538 0.000000 2.403490 2.403494 1.398596 0.000000 1.378544 2.741688 2.397467 1.398587 0.000000 1.089508 3.303889 3.829592 3.410232 2.170154 0.000000 3.831578 2.131093 1.090608 2.174546 3.400889 4.918630 0.000000 3.397701 3.397705 2.171920 1.090664 2.171909 4.326682 2.526432 0.000000 2.131097 3.831581 3.400889 2.174537 1.090606 2.493772 4.328160 2.526419 0.000000 2.491388 2.491423 3.771771 4.296381 3.771752 2.616952 4.621541 5.386785 4.621506 0.000000 3.514486 2.720504 4.097175 4.929348 4.674740 3.779314 4.733151 5.998730 5.616850 1.206069 0.000000 2.720751 3.514381 4.674685 4.929429 4.097391 2.347256 5.616736 5.998818 4.733445 1.206064 2.112735 0.000000 1.364541 1.364546 2.399160 2.798699 2.399164 2.078509 3.371807 3.889362 3.371807 1.499715 2.279882 2.279913 0.000000 3.818623 3.820353 4.825504 5.277477 4.824072 3.857542 5.538951 6.239951 5.536661 2.602558 3.060017 3.059612 3.203390 0.000000 5.943520 5.946471 6.673274 7.023468 6.670536 5.946665 7.219603 7.796857 7.214983 5.122315 5.477075 5.475870 5.544777 2.520136 0.000000 6.840599 6.992807 7.874073 8.232772 7.735992 6.656456 8.478399 9.073610 8.245678 5.697531 5.986282 5.827157 6.423541 3.237775 1.508460 0.000000 6.616909 7.113420 8.018980 8.243658 7.571442 6.264487 8.736566 9.107301 7.983148 5.569487 6.008384 5.474499 6.350919 3.317105 2.172604 1.099703 0.000000 7.831733 7.974595 8.784473 9.116321 8.651894 7.652930 9.342855 9.900945 9.116723 6.790070 7.067881 6.923977 7.458568 4.286418 2.145836 1.107740 1.781934 0.000000 7.085501 7.003787 8.008884 8.523314 8.082072 6.934907 8.568934 9.423504 8.692059 5.577241 5.658698 5.751218 6.482280 3.317907 2.172472 1.099667 1.783683 1.781943 0.000000 5.860988 6.246228 6.733495 6.800677 6.369143 5.819776 7.332859 7.444071 6.719490 5.666703 6.267432 5.924069 5.792555 3.235130 1.508403 2.534589 2.765422 2.844437 3.487990 0.000000 5.599626 6.382866 6.903588 6.814418 6.168809 5.368418 7.631034 7.485204 6.394637 5.540769 6.291741 5.580395 5.713973 3.316791 2.172320 2.763483 2.537992 3.167929 3.761849 1.099786 0.000000 5.380364 5.671685 5.974879 5.991447 5.692409 5.500174 6.520071 6.547198 6.046562 5.520593 6.153609 5.914610 5.370481 3.311211 2.172478 3.487989 3.762541 3.858560 4.322804 1.099915 1.784450 0.000000 6.930727 7.281159 7.703156 7.751065 7.364847 6.885898 8.240268 8.320947 7.661481 6.762507 7.323570 7.011950 6.883759 4.284456 2.146213 2.846660 3.173799 2.710523 3.859507 1.107744 1.781837 1.781819 0.000000 6.593356 6.067695 6.716499 7.274059 7.205677 6.814687 7.046389 7.983769 7.870559 5.677387 5.786451 6.285311 5.995663 3.236244 1.508431 2.534546 3.488057 2.844509 2.765079 2.533912 3.487639 2.765387 2.842651 0.000000 6.173390 5.475833 5.957218 6.526328 6.618451 6.547676 6.196800 7.157328 7.308318 5.533635 5.663960 6.279166 5.591333 3.313996 2.172503 3.488055 4.323063 3.858086 3.762901 2.764409 3.763284 2.539512 3.167940 1.099870 0.000000 6.847480 6.079457 6.872738 7.600443 7.575906 7.087934 7.153167 8.378155 8.337183 5.557393 5.447242 6.216461 6.058609 3.317012 2.172366 2.764504 3.762537 3.169788 2.538821 3.487506 4.322850 3.763166 3.856317 1.099709 1.784272 0.000000 7.601527 7.118933 7.688446 8.198355 8.147489 7.800183 7.970234 8.840451 8.754835 6.772076 6.887875 7.339855 7.067503 4.285309 2.146096 2.845306 3.858590 2.709122 3.171562 2.843634 3.856513 3.171258 2.705838 1.107754 1.781809 1.781877 0.000000 3.303885 1.089509 2.170157 3.410243 3.829597 4.152807 2.493779 4.326695 4.918632 2.617002 2.346807 3.779081 2.078508 3.860596 5.951923 6.931178 7.164421 7.910163 6.786187 6.491404 6.742195 5.996650 7.499640 5.885779 5.335504 5.713108 6.946233 0.000000 C9H16BIN(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 0 259.81846999999993 AuxInfo=1/0/N:4,3,5,2,1,10,13;16,20,24,15;14/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3;4.3;/rA:28nC3C3C3C3C3HHHHBHHNI0C3CHHHCHHHCHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;/rC:2.8355,-.1844,1.172;2.8383,-.1893,-1.1706;3.6418,.9305,-1.1994;4.0587,1.5196,-.0014;3.6389,.9356,1.198;2.4743,-.6705,2.0777;3.9403,1.3398,-2.1653;4.6938,2.4063,-.0025;3.935,1.349,2.1629;1.4722,-1.9109,.0027;1.3888,-2.4884,-1.0528;1.3877,-2.4851,1.0599;2.4245,-.7524,.0014;-.7751,-.5983,.0001;-2.9197,.7253,-.0006;-3.9655,-.2675,.4421;-3.7585,-.6588,1.4488;-4.9538,.232,.4725;-4.0425,-1.1175,-.2513;-2.6625,1.8375,.9854;-2.4566,1.4505,1.994;-1.8178,2.4708,.6768;-3.5599,2.4836,1.0504;-3.0659,1.1853,-1.4297;-2.2236,1.819,-1.7439;-3.1423,.338,-2.1265;-3.9919,1.7853,-1.5278;2.4793,-.6792,-2.0751; 1.2775006 0.2967708 0.2792204 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -729.495582055370 -729.495582055 1 0.8254 5.400450460444e+02 -3.277979623943e+03 1.183814830618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572707966 LenY= 1572632996 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. 0.8254 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 8443 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.54D-14 1.15D-09 XBig12= 5.98D+02 2.10D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.54D-14 1.15D-09 XBig12= 4.97D+01 1.06D+00. 84 vectors produced by pass 2 Test12= 2.54D-14 1.15D-09 XBig12= 2.08D+00 2.95D-01. 84 vectors produced by pass 3 Test12= 2.54D-14 1.15D-09 XBig12= 3.08D-02 2.52D-02. 84 vectors produced by pass 4 Test12= 2.54D-14 1.15D-09 XBig12= 5.81D-04 2.44D-03. 84 vectors produced by pass 5 Test12= 2.54D-14 1.15D-09 XBig12= 8.45D-06 3.54D-04. 84 vectors produced by pass 6 Test12= 2.54D-14 1.15D-09 XBig12= 7.14D-08 2.44D-05. 48 vectors produced by pass 7 Test12= 2.54D-14 1.15D-09 XBig12= 6.11D-10 2.25D-06. 11 vectors produced by pass 8 Test12= 2.54D-14 1.15D-09 XBig12= 4.86D-12 1.85D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.15D-09 XBig12= 3.26D-14 2.02D-08. 1 vectors produced by pass 10 Test12= 2.54D-14 1.15D-09 XBig12= 2.54D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 651 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.911 20.549 150.733 0.030 0.033 132.213 320.299 8.141 174.736 -0.055 0.008 158.299 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 C C C C C H H H H B H H N I C C H H H C H H H C H H H H 13 13 13 13 13 1 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 0.03590 0.03590 -0.02821 0.04301 -0.02822 -0.00284 0.00127 -0.00354 0.00127 0.06239 -0.00519 -0.00520 -0.04331 0.00026 0.20031 -0.01684 0.00180 0.01029 0.00181 -0.01698 0.00175 0.00178 0.01008 -0.01689 0.00177 0.00179 0.01016 -0.00284 40.35957 40.36159 -31.71448 48.35477 -31.72204 -12.67356 5.69507 -15.80669 5.69662 89.49182 -23.21868 -23.26111 -13.99482 0.23803 225.19152 -18.93249 8.06206 45.97939 8.08607 -19.09166 7.84002 7.93500 45.04896 -18.98468 7.93147 8.00604 45.40606 -12.67268 14.40130 14.40202 -11.31652 17.25418 -11.31921 -4.52224 2.03214 -5.64022 2.03270 31.93291 -8.28500 -8.30014 -4.99370 0.08494 80.35393 -6.75558 2.87674 16.40659 2.88531 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4669.94 4692.26 4697.16 0.233069 0.247467 0.248411 0.186855 -729.262513 -729.248115 -729.247171 -729.308727 155.288 51.939 129.555 0.000 0.000 1.377 0.889 2.981 42.745 0.889 2.981 32.385 153.510 45.977 53.048 1 0.593 1.987 7.902 2 0.593 1.985 6.499 3 0.593 1.984 5.849 4 0.597 1.973 4.422 5 0.598 1.968 4.116 6 0.617 1.906 2.716 7 0.637 1.843 2.154 8 0.637 1.842 2.150 9 0.651 1.800 1.901 10 0.654 1.789 1.850 11 0.671 1.739 1.635 12 0.671 1.737 1.629 13 0.737 1.548 1.108 14 0.745 1.527 1.066 15 0.759 1.488 0.993 16 0.760 1.487 0.992 17 0.780 1.433 0.901 18 0.837 1.293 0.709 19 0.891 1.170 0.574 20 0.981 0.988 0.415 0.112878e-85 -85.947390 -197.901179 0.180720e+22 21.257007 48.946068 0.187917e+07 6.273967 14.446342 0.200000e+01 0.301030 0.693147 0.180263e+09 8.255907 19.009929 0.266749e+07 6.426103 14.796650 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1903 3.6424 -0.0020 4.8420 -77.3032 -99.5294 -90.0696 5.3107 -0.0140 0.0241 11.6642 -10.5620 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -729.4955821 0.825403 0. 0.752717 7.345E-10 5.223E-7 0.2330694 0.2474668 -729.2481153 -729.2471711 -729.3087268 3.3297982,-3.052891,-0.2769072,7.9983801,3.1652467,0.3530041 C01 [X(C9H16B1I1N1)] -0.6002268 -1.694688 -0.629882 -0.6037926 -0.3040853 -0.1357314 -2.3163978 -1.0609361 -0.5683557 1.1652652 0.5919527 0.4716602 -0.111568 -0.0329321 -0.0911782 -1.1293429 -0.4157795 -0.4271987 -2.4005827 -1.1672421 -0.6690862 0.2862045 0.1795437 0.1248352 1.2685234 0.5291191 0.4855774 0.0567669 0.0207823 0.1084586 -0.433091 -0.1287612 -0.101663 -1.359354 -0.6129096 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0.1288026 0.0550838 -0.0049306 -0.069415 -0.0980674 0.058557 0.0814842 0.0615327 0.0383395 -0.3941091 -0.0301795 0.0037422 0.0490305 0.0692017 -0.0040384 0.3278026 0.1109282 0.1036238 0.0660913 -0.0456394 0.0067982 -0.0722744 0.0195888 0.0140058 -0.0435118 -0.029261 0.0663207 445.1280398|125.1664919|201.5314476|82.9695422|39.37073|156.1976909 -0.000000265 0.000000434 0.000000283 -0.000000358 0.000000090 -0.000000194 -0.000000218 0.000000070 0.000000231 -0.000000235 0.000000238 0.000000136 -0.000000204 0.000000273 0.000000414 0.000000060 0.000000282 0.000000176 -0.000000270 0.000000133 0.000000202 -0.000000343 0.000000246 0.000000290 -0.000000199 0.000000341 0.000000272 -0.000000411 0.000000041 -0.000000318 0.000000104 0.000000295 0.000000141 0.000000266 0.000000092 0.000000090 0.000000682 0.000000214 0.000000304 0.000000789 0.000000508 -0.000000478 -0.000000325 0.000001022 0.000002074 -0.000000152 0.000000929 -0.000000144 0.000000511 -0.000000163 -0.000000040 0.000000280 -0.000000178 -0.000000382 0.000000234 -0.000000169 -0.000000084 0.000000389 -0.000000918 -0.000002218 0.000000096 0.000000110 -0.000000237 -0.000000189 -0.000000279 -0.000000074 -0.000000073 -0.000000296 -0.000000225 0.000000123 -0.000002249 0.000000073 -0.000000183 -0.000000329 -0.000000216 -0.000000001 -0.000000399 0.000000020 -0.000000064 -0.000000462 -0.000000190 -0.000000041 0.000000125 0.000000095 259.81846999999993 AuxInfo=1/0/N:4,3,5,2,1,10,13;16,20,24,15;14/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3;4.3;/rA:28nC3C3C3C3C3HHHHBHHNI0C3CHHHCHHHCHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;/rC:-2.8169,-.3756,.709;-2.5207,.342,-1.5013;-2.8238,-.9151,-1.979;-3.1337,-1.9443,-1.0842;-3.1269,-1.6495,.283;-2.7885,-.098,1.7622;-2.8164,-1.0848,-3.0563;-3.3754,-2.9459,-1.4418;-3.3635,-2.4107,1.0273;-2.0798,1.9737,.3291;-2.0889,2.8389,-.5112;-2.3578,2.1923,1.4822;-2.5079,.6245,-.1663;.4789,1.5452,.5358;2.9476,1.0723,.7181;3.4679,2.1699,1.6125;2.9996,2.144,2.6072;4.5593,2.0412,1.7516;3.3022,3.1659,1.177;3.0111,-.3067,1.3261;2.5453,-.3366,2.3219;2.52,-1.0576,.6897;4.0711,-.6069,1.4422;3.4407,1.1454,-.7056;2.9527,.3967,-1.3467;3.276,2.1398,-1.1451;4.5301,.9455,-.7259;-2.2635,1.174,-2.1559; Gaussian 16 20-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C9H16BIN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81846999999993 AuxInfo=1/0/N:4,3,5,2,1,10,13;16,20,24,15;14/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3;4.3;/rA:28nC3C3C3C3C3HHHHBHHNI0C3CHHHCHHHCHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;/rC:-2.8169,-.3756,.709;-2.5207,.342,-1.5013;-2.8238,-.9151,-1.979;-3.1337,-1.9443,-1.0842;-3.1269,-1.6495,.283;-2.7885,-.098,1.7622;-2.8164,-1.0848,-3.0563;-3.3754,-2.9459,-1.4418;-3.3635,-2.4106,1.0273;-2.0798,1.9737,.3291;-2.0889,2.8389,-.5112;-2.3578,2.1923,1.4822;-2.5079,.6245,-.1663;.4789,1.5452,.5358;2.9476,1.0723,.7181;3.4679,2.1699,1.6125;2.9996,2.144,2.6072;4.5593,2.0412,1.7516;3.3022,3.1659,1.177;3.0111,-.3067,1.3261;2.5453,-.3366,2.3219;2.52,-1.0576,.6897;4.0711,-.6069,1.4422;3.4407,1.1454,-.7056;2.9527,.3967,-1.3467;3.276,2.1398,-1.1451;4.5301,.9455,-.7259;-2.2635,1.174,-2.1559; chk=41_tBuI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 1 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "41_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 695 A 615 A 615 942 695 54 53 824.6417739697 28 28 28 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 -0.0176087439 0.000000 2.342667 0.000000 2.741684 1.378538 0.000000 2.403490 2.403494 1.398596 0.000000 1.378544 2.741688 2.397467 1.398587 0.000000 1.089508 3.303889 3.829592 3.410232 2.170154 0.000000 3.831578 2.131093 1.090608 2.174546 3.400889 4.918630 0.000000 3.397701 3.397705 2.171920 1.090664 2.171909 4.326682 2.526432 0.000000 2.131097 3.831581 3.400889 2.174537 1.090606 2.493772 4.328160 2.526419 0.000000 2.491388 2.491423 3.771771 4.296381 3.771752 2.616952 4.621541 5.386785 4.621506 0.000000 3.514486 2.720504 4.097175 4.929348 4.674740 3.779314 4.733151 5.998730 5.616850 1.206069 0.000000 2.720751 3.514381 4.674685 4.929429 4.097391 2.347256 5.616736 5.998818 4.733445 1.206064 2.112735 0.000000 1.364541 1.364546 2.399160 2.798699 2.399164 2.078509 3.371807 3.889362 3.371807 1.499715 2.279882 2.279913 0.000000 3.818623 3.820353 4.825504 5.277477 4.824072 3.857542 5.538951 6.239951 5.536661 2.602558 3.060017 3.059612 3.203390 0.000000 5.943520 5.946471 6.673274 7.023468 6.670536 5.946665 7.219603 7.796857 7.214983 5.122315 5.477075 5.475870 5.544777 2.520136 0.000000 6.840599 6.992807 7.874073 8.232772 7.735992 6.656456 8.478399 9.073610 8.245678 5.697531 5.986282 5.827157 6.423541 3.237775 1.508460 0.000000 6.616909 7.113420 8.018980 8.243658 7.571442 6.264487 8.736566 9.107301 7.983148 5.569487 6.008384 5.474499 6.350919 3.317105 2.172604 1.099703 0.000000 7.831733 7.974595 8.784473 9.116321 8.651894 7.652930 9.342855 9.900945 9.116723 6.790070 7.067881 6.923977 7.458568 4.286418 2.145836 1.107740 1.781934 0.000000 7.085501 7.003787 8.008884 8.523314 8.082072 6.934907 8.568934 9.423504 8.692059 5.577241 5.658698 5.751218 6.482280 3.317907 2.172472 1.099667 1.783683 1.781943 0.000000 5.860988 6.246228 6.733495 6.800677 6.369143 5.819776 7.332859 7.444071 6.719490 5.666703 6.267432 5.924069 5.792555 3.235130 1.508403 2.534589 2.765422 2.844437 3.487990 0.000000 5.599626 6.382866 6.903588 6.814418 6.168809 5.368418 7.631034 7.485204 6.394637 5.540769 6.291741 5.580395 5.713973 3.316791 2.172320 2.763483 2.537992 3.167929 3.761849 1.099786 0.000000 5.380364 5.671685 5.974879 5.991447 5.692409 5.500174 6.520071 6.547198 6.046562 5.520593 6.153609 5.914610 5.370481 3.311211 2.172478 3.487989 3.762541 3.858560 4.322804 1.099915 1.784450 0.000000 6.930727 7.281159 7.703156 7.751065 7.364847 6.885898 8.240268 8.320947 7.661481 6.762507 7.323570 7.011950 6.883759 4.284456 2.146213 2.846660 3.173799 2.710523 3.859507 1.107744 1.781837 1.781819 0.000000 6.593356 6.067695 6.716499 7.274059 7.205677 6.814687 7.046389 7.983769 7.870559 5.677387 5.786451 6.285311 5.995663 3.236244 1.508431 2.534546 3.488057 2.844509 2.765079 2.533912 3.487639 2.765387 2.842651 0.000000 6.173390 5.475833 5.957218 6.526328 6.618451 6.547676 6.196800 7.157328 7.308318 5.533635 5.663960 6.279166 5.591333 3.313996 2.172503 3.488055 4.323063 3.858086 3.762901 2.764409 3.763284 2.539512 3.167940 1.099870 0.000000 6.847480 6.079457 6.872738 7.600443 7.575906 7.087934 7.153167 8.378155 8.337183 5.557393 5.447242 6.216461 6.058609 3.317012 2.172366 2.764504 3.762537 3.169788 2.538821 3.487506 4.322850 3.763166 3.856317 1.099709 1.784272 0.000000 7.601527 7.118933 7.688446 8.198355 8.147489 7.800183 7.970234 8.840451 8.754835 6.772076 6.887875 7.339855 7.067503 4.285309 2.146096 2.845306 3.858590 2.709122 3.171562 2.843634 3.856513 3.171258 2.705838 1.107754 1.781809 1.781877 0.000000 3.303885 1.089509 2.170157 3.410243 3.829597 4.152807 2.493779 4.326695 4.918632 2.617002 2.346807 3.779081 2.078508 3.860596 5.951923 6.931178 7.164421 7.910163 6.786187 6.491404 6.742195 5.996650 7.499640 5.885779 5.335504 5.713108 6.946233 0.000000 C9H16BIN(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 0 259.81846999999993 AuxInfo=1/0/N:4,3,5,2,1,10,13;16,20,24,15;14/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3;4.3;/rA:28nC3C3C3C3C3HHHHBHHNI0C3CHHHCHHHCHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;/rC:2.8355,-.1844,1.172;2.8383,-.1893,-1.1706;3.6418,.9305,-1.1994;4.0587,1.5196,-.0014;3.6389,.9356,1.198;2.4743,-.6705,2.0777;3.9403,1.3398,-2.1653;4.6938,2.4063,-.0025;3.935,1.349,2.1629;1.4722,-1.9109,.0027;1.3888,-2.4884,-1.0528;1.3877,-2.4851,1.0599;2.4245,-.7524,.0014;-.7751,-.5983,.0001;-2.9197,.7253,-.0006;-3.9655,-.2675,.4421;-3.7585,-.6588,1.4488;-4.9538,.232,.4725;-4.0425,-1.1175,-.2513;-2.6625,1.8375,.9854;-2.4566,1.4505,1.994;-1.8178,2.4708,.6768;-3.5599,2.4836,1.0504;-3.0659,1.1853,-1.4297;-2.2236,1.819,-1.7439;-3.1423,.338,-2.1265;-3.9919,1.7853,-1.5278;2.4793,-.6792,-2.0751; 1.2775006 0.2967708 0.2792204 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 681 681 681 681 681 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -729.747913385023 -729.801871978739 -0.053958593716 -729.969297472457 -0.167425493718 -729.969848761985 -0.000551289527 -729.969896675654 -0.000047913670 -729.969905574829 -0.000008899174 -729.969906957683 -0.000001382855 -729.969907740040 -0.000000782357 -729.969908424583 -0.000000684543 -729.969909120037 -0.000000695454 -729.969909482249 -0.000000362213 -729.969909573661 -0.000000091411 -729.969909583587 -0.000000009926 -729.969909584748 -0.000000001162 -729.969909585157 -0.000000000409 -729.969909585213 -0.000000000056 -729.969909585235 -0.000000000022 -729.969909585 17 0.8242 5.430631760111e+02 -3.281964022485e+03 1.184306771663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571882914 LenY= 1571399194 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. 0.8242 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 C C C C C H H H H B H H N I C C H H H C H H H C H H H H 13 13 13 13 13 1 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 0.01262 0.01262 -0.01423 0.01502 -0.01423 -0.00267 0.00119 -0.00338 0.00119 0.03043 -0.00548 -0.00549 -0.02426 0.00097 0.12121 -0.01133 0.00191 0.01114 0.00192 -0.01151 0.00185 0.00187 0.01089 -0.01141 0.00187 0.00190 0.01099 -0.00267 14.18750 14.19226 -15.99907 16.88623 -16.00091 -11.93649 5.31373 -15.09712 5.31491 43.65088 -24.48338 -24.53048 -7.83992 0.87262 136.25988 -12.73627 8.54834 49.80895 8.57316 -12.94487 8.27910 8.35838 48.68807 -12.83176 8.35935 8.47899 49.11556 -11.93793 5.06245 5.06415 -5.70886 6.02543 -5.70952 -4.25924 1.89607 -5.38703 1.89649 15.57572 -8.73628 -8.75308 -2.79748 0.31137 48.62091 -4.54462 3.05026 17.77307 3.05912 -4.61905 2.95419 2.98248 17.37312 -4.57869 2.98282 3.02551 17.52565 -4.25975 4.73244 4.73403 -5.33671 5.63264 -5.33733 -3.98158 1.77247 -5.03586 1.77286 14.56037 -8.16678 -8.18249 -2.61512 0.29107 45.45140 -4.24836 2.85142 16.61448 2.85970 -4.31794 2.76161 2.78806 16.24059 -4.28021 2.78838 2.82829 16.38319 -3.98207 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 0.095060 0.094988 -0.042789 0.125590 -0.042814 -0.001562 -0.000331 0.006246 -0.000321 0.096467 -0.002344 -0.002338 -0.096061 -0.046003 0.370369 0.007649 -0.001602 0.006038 0.000457 -0.008652 -0.003197 -0.001046 -0.002355 -0.007111 -0.003419 -0.003506 -0.001226 -0.001590 0.005719 0.005803 -0.000534 0.003957 -0.000543 -0.004124 0.001520 0.011068 0.001498 -0.008555 -0.002598 -0.002669 0.037534 0.007230 -0.053996 -0.001938 0.001004 -0.001834 0.005105 0.007260 -0.003501 0.005106 0.003416 -0.004354 -0.001072 -0.005546 -0.002144 -0.004061 -0.100779 -0.100791 0.043324 -0.129547 0.043358 0.005687 -0.001189 -0.017314 -0.001177 -0.087911 0.004942 0.005007 0.058527 0.038774 -0.316373 -0.005712 0.000598 -0.004205 -0.005562 0.001392 0.006698 -0.004060 -0.001061 0.011464 0.004492 0.009052 0.003371 0.005651 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 -0.143773 -0.143817 0.067958 -0.174946 0.067967 -0.001090 0.003481 0.007282 0.003479 -0.118570 -0.004524 -0.004525 0.070300 0.052485 -0.424386 0.010785 0.003445 0.002976 0.006414 0.000790 0.000461 0.004619 -0.002265 -0.001639 0.000962 -0.000222 -0.003033 -0.001082 -0.002439 0.003542 0.001753 0.000680 -0.002252 -0.005546 0.001623 0.000013 -0.001638 0.000264 0.003480 -0.003468 -0.000308 -0.000055 0.000130 -0.005424 -0.004680 -0.002614 0.001151 -0.000011 0.002215 0.002703 -0.000581 0.005496 -0.003337 0.001978 0.003215 0.005541 -0.001049 0.000234 0.003604 -0.000494 -0.003253 -0.007750 0.002483 -0.000052 -0.002488 -0.000175 0.012026 -0.012009 0.000111 0.000044 -0.000067 -0.003321 -0.005942 -0.001359 0.000786 0.011882 0.005458 0.004078 0.005529 -0.008508 -0.006233 0.001930 -0.004153 0.007788 0.3928 0.5278 0.7531 -0.4442 -0.6082 0.6579 0.8052 -0.593 -0.0044 -0.1028 -0.0982 0.2009 -13.793 -13.172 26.965 -4.922 -4.7 9.622 -4.601 -4.394 8.995 1 C 13 -0.3948 -0.5244 0.7544 0.4427 0.6108 0.6564 0.805 -0.5932 0.009 -0.1028 -0.0982 0.201 -13.796 -13.175 26.971 -4.923 -4.701 9.624 -4.602 -4.395 8.997 2 C 13 0.8052 -0.593 0.0053 -0.2634 -0.3496 0.8991 0.5313 0.7253 0.4377 -0.0928 0.0414 0.0514 -12.457 5.557 6.901 -4.445 1.983 2.462 -4.155 1.854 2.302 3 C 13 -0.0012 0.0021 1.0 0.5795 0.815 -0.001 0.815 -0.5795 0.0022 -0.1295 -0.1204 0.25 -17.384 -16.162 33.546 -6.203 -5.767 11.97 -5.799 -5.391 11.19 4 C 13 0.8053 -0.5929 -8.0E-4 0.2613 0.3536 0.8981 0.5322 0.7235 -0.4397 -0.0929 0.0414 0.0514 -12.46 5.558 6.902 -4.446 1.983 2.463 -4.156 1.854 2.302 5 C 13 0.4281 0.7429 0.5145 0.8413 -0.5356 0.0733 -0.33 -0.4015 0.8543 -0.0101 -0.0014 0.0115 -5.399 -0.721 6.12 -1.927 -0.257 2.184 -1.801 -0.241 2.042 6 H 1 -0.6705 0.6743 -0.3096 -0.4992 -0.1013 0.8606 0.5489 0.7315 0.4045 -0.0031 -0.0024 0.0055 -1.645 -1.293 2.937 -0.587 -0.461 1.048 -0.549 -0.431 0.98 7 H 1 -0.0012 0.0021 1.0 0.8106 -0.5855 0.0022 0.5855 0.8106 -0.001 -0.0173 0.001 0.0163 -9.238 0.526 8.712 -3.296 0.188 3.109 -3.081 0.175 2.906 8 H 1 -0.6699 0.676 0.3072 0.4989 0.1033 0.8605 0.5499 0.7297 -0.4064 -0.0031 -0.0024 0.0055 -1.644 -1.294 2.938 -0.586 -0.462 1.048 -0.548 -0.432 0.98 9 H 1 -3.0E-4 0.0018 1.0 0.5455 0.8381 -0.0013 0.8381 -0.5455 0.0012 -0.0879 -0.0857 0.1736 -15.052 -14.677 29.729 -5.371 -5.237 10.608 -5.021 -4.896 9.916 10 B 11 0.4342 0.7248 -0.5348 0.9008 -0.355 0.2502 0.0085 0.5904 0.8071 -0.0142 4.0E-4 0.0138 -7.567 0.217 7.35 -2.7 0.077 2.623 -2.524 0.072 2.452 11 H 1 0.4337 0.7265 0.5331 0.901 -0.3555 -0.2486 -0.0089 -0.5881 0.8087 -0.0142 4.0E-4 0.0138 -7.566 0.215 7.351 -2.7 0.077 2.623 -2.524 0.072 2.452 12 H 1 0.9189 -0.3945 0.0018 -8.0E-4 0.0027 1.0 0.3945 0.9189 -0.0021 -0.1262 0.0585 0.0677 -4.869 2.257 2.611 -1.737 0.805 0.932 -1.624 0.753 0.871 13 N 14 0.8521 -0.5233 6.0E-4 -0.0075 -0.011 0.9999 0.5233 0.8521 0.0133 -0.0782 0.0388 0.0395 -8.41 4.168 4.242 -3.001 1.487 1.514 -2.805 1.39 1.415 14 I 127 -0.0667 -0.1076 0.992 0.5215 0.8438 0.1266 0.8506 -0.5257 2.0E-4 -0.3164 -0.3163 0.6327 -42.454 -42.442 84.897 -15.149 -15.145 30.293 -14.161 -14.157 28.319 15 C 13 -0.5661 0.817 -0.1097 0.1677 0.2445 0.955 0.8071 0.5223 -0.2754 -0.009 -0.0075 0.0165 -1.203 -1.008 2.211 -0.429 -0.36 0.789 -0.401 -0.336 0.738 16 C 13 0.5198 0.3989 0.7554 0.7232 -0.6762 -0.1405 -0.4548 -0.6193 0.64 -0.0058 -0.0039 0.0097 -3.073 -2.088 5.162 -1.097 -0.745 1.842 -1.025 -0.697 1.722 17 H 1 0.1545 0.2633 0.9523 -0.3659 0.9106 -0.1924 0.9178 0.3187 -0.237 -0.005 -0.0027 0.0077 -2.67 -1.463 4.133 -0.953 -0.522 1.475 -0.891 -0.488 1.379 18 H 1 -0.2651 0.0866 0.9603 0.7743 -0.5744 0.2655 0.5746 0.814 0.0852 -0.0058 -0.0039 0.0097 -3.099 -2.084 5.183 -1.106 -0.744 1.85 -1.034 -0.695 1.729 19 H 1 0.8958 -0.2908 0.3363 -0.4439 -0.5436 0.7124 0.0244 0.7874 0.616 -0.0089 -0.0077 0.0166 -1.196 -1.029 2.225 -0.427 -0.367 0.794 -0.399 -0.343 0.742 20 C 13 0.1854 0.8901 -0.4163 0.9674 -0.2398 -0.0818 0.1726 0.3876 0.9055 -0.006 -0.0035 0.0095 -3.179 -1.866 5.045 -1.134 -0.666 1.8 -1.06 -0.623 1.683 21 H 1 -0.3143 -0.2109 0.9256 0.8336 -0.5279 0.1628 0.4543 0.8227 0.3417 -0.0059 -0.0034 0.0094 -3.152 -1.837 4.989 -1.125 -0.656 1.78 -1.051 -0.613 1.664 22 H 1 -0.3219 -0.5763 0.7511 0.9217 -0.0094 0.3878 -0.2164 0.8172 0.5343 -0.0051 -0.0026 0.0076 -2.697 -1.374 4.072 -0.962 -0.49 1.453 -0.9 -0.458 1.358 23 H 1 0.7838 -0.4697 -0.4062 0.5751 0.7958 0.1897 0.2342 -0.3823 0.8939 -0.009 -0.0076 0.0165 -1.205 -1.015 2.22 -0.43 -0.362 0.792 -0.402 -0.339 0.741 24 C 13 0.536 0.6327 0.5589 0.8057 -0.5811 -0.1148 -0.2521 -0.5119 0.8212 -0.0058 -0.0036 0.0094 -3.075 -1.941 5.016 -1.097 -0.692 1.79 -1.026 -0.647 1.673 25 H 1 0.2159 0.9644 -0.153 0.9654 -0.2342 -0.1144 0.1462 0.123 0.9816 -0.0059 -0.0037 0.0096 -3.149 -1.967 5.116 -1.124 -0.702 1.826 -1.05 -0.656 1.707 26 H 1 0.4773 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-729.9699096 S2=0.824234 S2-1=0. 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