Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 10-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 75 76 300 (5D, 7F) def2SVP 75 75 C1[X(C10H12BBrIN2)] C1[X(C10H12BBrIN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 365.73986999999994 0 2 AuxInfo=1/0/N:8,19,18,20,17,21,3,1,22,2,13,7,16,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,13.2/rA:27nC3C3C3NHHBrCHHHNB4HHI2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s16s17s21;s17;s18;s19;s20;s21;/rC:-2.4024,-.6597,-.4958;-3.1469,.1425,.3918;-2.857,-.303,1.6702;-1.9968,-1.3238,1.5315;-1.5161,-1.8712,2.2368;-3.2062,.0317,2.6426;-4.2949,1.5371,-.0598;-2.2811,-.5974,-1.9735;-2.931,.1911,-2.3714;-1.2375,-.3835,-2.2515;-2.5563,-1.559,-2.4298;-1.7128,-1.5482,.2414;-.6412,-2.5504,-.161;-.4381,-3.3443,.7304;-.7412,-2.9126,-1.3053;1.4324,-1.0788,-.1532;3.0583,1.7913,-.1199;4.1438,2.6674,-.0274;5.4308,2.1703,.1806;5.6365,.7951,.2965;4.5569,-.0883,.2054;3.2835,.4259,-.0022;2.0492,2.179,-.2837;3.9815,3.7446,-.1193;6.2771,2.8573,.252;6.6446,.4045,.4587;4.717,-1.166,.2954; /usr/local/CompChem/Gaussian/g16/g16 Output=55_TS_PhI.log chk=55_TS_PhI.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 12 12 12 14 1 1 79 12 1 1 1 14 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 3 0 1 1 1 2 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 3 3 4 4 8 8 8 12 13 13 13 16 17 17 17 18 18 19 19 20 20 21 21 2 8 12 3 7 4 6 5 12 9 10 11 13 14 15 16 22 18 22 23 19 24 20 25 21 26 22 27 1.4091 1.484 1.3448 1.3845 1.862 1.3421 1.086 1.0139 1.3399 1.0965 1.101 1.0993 1.5214 1.2108 1.2044 2.5428 2.3904 1.3979 1.3888 1.0934 1.3953 1.0932 1.3953 1.0924 1.3979 1.0932 1.3889 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 1 1 3 2 2 4 3 3 5 1 1 1 9 9 10 1 1 4 12 12 12 14 14 15 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 12 12 3 7 7 4 6 6 5 12 12 9 10 11 10 11 11 4 13 13 14 15 16 15 16 16 22 23 23 19 24 24 20 25 25 21 26 26 22 27 27 17 21 21 130.2821 107.561 122.1195 106.7281 126.8224 126.4492 106.4713 131.3152 122.2121 129.9825 111.2675 118.6107 110.0641 109.7013 110.8653 109.292 109.2663 107.6031 107.9684 130.6498 120.9469 110.818 113.0104 101.0902 121.0764 103.9116 104.1588 118.986 120.2875 120.7265 120.1872 119.782 120.0308 119.9656 120.0186 120.0159 120.2341 120.0272 119.7387 118.9356 120.2985 120.7658 119.2064 119.1017 121.6915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 13 13 16 16 22 22 7 7 -1 -2 176.142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2336 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 8 8 12 12 2 2 2 12 12 12 2 2 8 8 1 1 7 7 2 2 6 6 3 3 5 5 1 1 1 4 4 4 12 12 14 14 15 15 22 22 23 23 18 18 23 23 17 17 24 24 18 18 25 25 19 19 26 26 20 20 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 8 8 8 8 8 8 12 12 12 12 3 3 3 3 4 4 4 4 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 7 3 7 9 10 11 9 10 11 4 13 4 13 4 6 4 6 5 12 5 12 1 13 1 13 14 15 16 14 15 16 17 21 17 21 17 21 19 24 19 24 16 21 16 21 20 25 20 25 21 26 21 26 22 27 22 27 16 17 16 17 -177.2573 2.5365 0.507 -179.6992 -2.8242 117.4661 -123.8317 179.6927 -60.017 58.6852 -0.2031 -172.5109 177.7832 5.4754 -0.6107 179.8211 179.5945 0.0263 176.0787 0.51 -4.3046 -179.8733 -0.1927 173.007 -176.3259 -3.1263 -167.1012 -27.5093 83.2265 21.4363 161.0282 -88.2361 -22.288 155.2595 -136.4224 41.1251 94.9227 -87.5298 -0.0254 179.9286 -179.9448 0.0092 179.838 0.0425 -0.2429 179.9616 0.0118 179.9741 -179.9421 0.0202 -0.0143 179.95 -179.9766 -0.0123 0.0303 179.9583 -179.9341 -0.0061 -179.8407 -0.045 0.2317 -179.9726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 318 A 300 A 556 318 1386.6709801049 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 7 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03062 0.00005 0.00158 0.00505 0.00598 0.00637 0.00852 0.01332 0.01413 0.01450 0.01726 0.01872 0.02165 0.02257 0.02364 0.02393 0.02567 0.02734 0.02989 0.03044 0.03112 0.03224 0.03926 0.04937 0.04994 0.05443 0.05526 0.05625 0.07788 0.08477 0.10257 0.10880 0.11173 0.11251 0.11501 0.12160 0.12306 0.12328 0.12602 0.13604 0.14878 0.15332 0.16741 0.17470 0.18943 0.19451 0.19688 0.21482 0.22656 0.23621 0.24553 0.26829 0.27496 0.28569 0.33924 0.34643 0.35293 0.35533 0.35930 0.36038 0.36181 0.36212 0.36477 0.38331 0.39147 0.42497 0.42894 0.43076 0.45043 0.47986 0.48607 0.49249 0.50707 0.52602 0.57009 1.052394283e-12 0.00000000e+00 Linear search 1 2 3 0.00165625 0.00000136 0.00000000 0.00000081 0.00000001 0.00000001 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 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 2.66303 2.80445 2.54012 2.61642 3.51856 2.53567 2.05231 1.91618 2.53127 2.07216 2.08059 2.07733 2.88000 2.28861 2.27661 4.77319 4.52726 2.64179 2.62410 2.06628 2.63675 2.06595 2.63685 2.06429 2.64183 2.06582 2.62427 2.06592 2.27361 1.87733 2.13161 1.86237 2.21370 2.20712 1.85823 2.29184 2.13309 2.26886 1.94201 2.07001 1.92104 1.91454 1.93472 1.90768 1.90720 1.87801 1.88478 2.28065 2.11021 1.93019 1.96865 1.77058 2.10844 1.81906 1.82306 2.07633 2.09959 2.10726 2.09760 2.09069 2.09490 2.09394 2.09465 2.09460 2.09843 2.09483 2.08992 2.07543 2.09976 2.10799 2.08017 2.07838 2.12464 3.07143 3.07291 -3.09399 0.04405 0.00895 -3.13619 -0.04871 2.05094 -2.16075 3.13639 -1.04714 1.02436 -0.00392 -3.01158 3.10285 0.09519 -0.01045 3.13864 3.13467 0.00058 3.07494 0.00845 -0.07331 -3.13980 -0.00283 3.02044 -3.07891 -0.05563 -2.91031 -0.48947 1.45102 0.37985 2.80069 -1.54200 -0.42258 2.67334 -2.41339 0.68253 1.62312 -1.56414 -0.00050 3.14025 -3.14064 0.00012 3.13873 0.00088 -0.00432 3.14101 0.00020 3.14113 -3.14056 0.00037 -0.00025 3.14070 -3.14118 -0.00022 0.00060 3.14086 -3.14035 -0.00009 -3.13878 -0.00093 0.00415 -3.14118 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00001 0.00002 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 -0.00006 0.00006 -0.00000 -0.00020 0.00014 -0.00004 -0.00003 -0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00000 -0.00002 -0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00012 0.00012 0.00013 0.00014 0.00014 0.00014 -0.00234 -0.00235 -0.00234 -0.00235 -0.00239 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00001 0.00002 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 -0.00006 0.00006 -0.00000 -0.00020 0.00014 -0.00004 -0.00003 -0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00000 -0.00002 -0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00012 0.00012 0.00013 0.00014 0.00014 0.00014 -0.00234 -0.00235 -0.00234 -0.00235 -0.00239 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 2.66303 2.80445 2.54012 2.61642 3.51856 2.53568 2.05231 1.91618 2.53127 2.07216 2.08058 2.07733 2.88000 2.28861 2.27661 4.77320 4.52727 2.64179 2.62410 2.06627 2.63675 2.06595 2.63685 2.06429 2.64183 2.06582 2.62427 2.06592 2.27359 1.87733 2.13162 1.86237 2.21369 2.20712 1.85823 2.29184 2.13309 2.26886 1.94202 2.07002 1.92103 1.91456 1.93471 1.90768 1.90721 1.87801 1.88478 2.28065 2.11021 1.93020 1.96865 1.77055 2.10843 1.81906 1.82307 2.07634 2.09959 2.10726 2.09760 2.09069 2.09490 2.09394 2.09465 2.09460 2.09843 2.09483 2.08993 2.07543 2.09976 2.10799 2.08011 2.07844 2.12463 3.07123 3.07305 -3.09403 0.04402 0.00895 -3.13618 -0.04875 2.05089 -2.16079 3.13631 -1.04723 1.02427 -0.00391 -3.01156 3.10289 0.09524 -0.01046 3.13864 3.13466 0.00057 3.07489 0.00846 -0.07337 -3.13980 -0.00285 3.02042 -3.07887 -0.05560 -2.91019 -0.48935 1.45115 0.37999 2.80083 -1.54186 -0.42492 2.67099 -2.41574 0.68017 1.62073 -1.56654 -0.00051 3.14025 -3.14065 0.00011 3.13875 0.00088 -0.00431 3.14101 0.00021 3.14113 -3.14055 0.00037 -0.00025 3.14070 -3.14117 -0.00022 0.00060 3.14086 -3.14036 -0.00009 -3.13879 -0.00092 0.00414 -3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.007687 0.001656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.632667e-09 Optimization completed on the basis of negligible forces. -- 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 3 3 4 4 8 8 8 12 13 13 13 16 17 17 17 18 18 19 19 20 20 21 21 2 8 12 3 7 4 6 5 12 9 10 11 13 14 15 16 22 18 22 23 19 24 20 25 21 26 22 27 1.4092 1.4841 1.3442 1.3845 1.8619 1.3418 1.086 1.014 1.3395 1.0965 1.101 1.0993 1.524 1.2111 1.2047 2.5259 2.3957 1.398 1.3886 1.0934 1.3953 1.0933 1.3954 1.0924 1.398 1.0932 1.3887 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 4 3 3 5 1 1 1 9 9 10 1 1 4 12 12 12 14 14 15 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 12 12 3 7 7 4 6 6 5 12 12 9 10 11 10 11 11 4 13 13 14 15 16 15 16 16 22 23 23 19 24 24 20 25 25 21 26 26 22 27 27 17 21 21 130.2682 107.5629 122.1321 106.7058 126.8354 126.4584 106.4689 131.3128 122.2169 129.9964 111.2691 118.6031 110.0674 109.695 110.8512 109.3021 109.2746 107.6021 107.9898 130.6716 120.9062 110.5916 112.7956 101.4467 120.8045 104.2243 104.4534 118.9651 120.2976 120.7372 120.1837 119.7875 120.0288 119.9737 120.0144 120.0118 120.2312 120.025 119.7438 118.9135 120.3075 120.779 119.1847 119.0821 121.7328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 13 16 22 7 -1 175.9799 -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 8 8 12 12 2 2 2 12 12 12 2 2 8 8 1 1 7 7 2 2 6 6 3 3 5 5 1 1 1 4 4 4 12 12 14 14 15 15 22 22 23 23 18 18 23 23 17 17 24 24 18 18 25 25 19 19 26 26 20 20 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 8 8 8 8 8 8 12 12 12 12 3 3 3 3 4 4 4 4 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 7 3 7 9 10 11 9 10 11 4 13 4 13 4 6 4 6 5 12 5 12 1 13 1 13 14 15 16 14 15 16 17 21 17 21 17 21 19 24 19 24 16 21 16 21 20 25 20 25 21 26 21 26 22 27 22 27 16 17 16 -177.2728 2.5239 0.513 -179.6904 -2.7909 117.51 -123.8017 179.7022 -59.997 58.6913 -0.2247 -172.5509 177.7802 5.454 -0.5989 179.8309 179.6035 0.0332 176.181 0.484 -4.2005 -179.8975 -0.1624 173.0586 -176.4086 -3.1875 -166.7486 -28.0447 83.1373 21.7638 160.4677 -88.3503 -24.212 153.1712 -138.2773 39.1059 92.9981 -89.6187 -0.0289 179.9234 -179.9456 0.0066 179.8359 0.0505 -0.2477 179.9668 0.0115 179.9732 -179.9406 0.0211 -0.0144 179.9489 -179.9761 -0.0128 0.0345 179.9582 -179.9288 -0.0051 -179.8389 -0.0533 0.2378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0174872090 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 0 365.73986999999994 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0.000000 7.179115 7.965359 7.726552 6.805178 6.534569 8.324951 9.414850 7.390294 8.227495 6.541861 7.788506 6.429836 5.540873 5.596639 5.959850 3.319808 3.416136 3.889580 3.413853 2.166126 1.093240 2.162747 4.317593 4.982834 4.315569 2.492051 0.000000 C10H12BBrIN2(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 0 365.73986999999994 AuxInfo=1/0/N:8,19,18,20,17,21,3,1,22,2,13,7,16,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,13.2/rA:27nC3C3C3NHHBrCHHHNB4HHI2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s16s17s21;s17;s18;s19;s20;s21;/rC:2.3996,-.6528,.4963;3.1485,.1412,-.395;2.8578,-.3105,-1.6711;1.993,-1.3264,-1.5271;1.5114,-1.8768,-2.2295;3.2094,.0169,-2.645;4.3022,1.5333,.0498;2.2774,-.5817,1.9736;2.93,.2064,2.3676;1.2343,-.3623,2.2495;2.5484,-1.5418,2.4353;1.7073,-1.5421,-.2364;.6297,-2.5399,.1707;.4325,-3.3397,-.7171;.7369,-2.902,1.3147;-1.4327,-1.0817,.1617;-3.0657,1.7898,.155;-4.1502,2.6665,.0575;-5.4314,2.1728,-.1906;-5.6324,.8002,-.3418;-4.5537,-.0839,-.2458;-3.2865,.4274,.002;-2.0611,2.1746,.3503;-3.9919,3.7416,.177;-6.2769,2.8603,-.2658;-6.636,.4124,-.5353;-4.7098,-1.1595,-.3634; 0.5814759 0.1288688 0.1128823 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= 309 309 309 309 309 MxSgAt= 27 MxSgA2= 27. 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= 309 309 309 309 309 MxSgAt= 27 MxSgA2= 27. 1 0.7873 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8124 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= 81 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= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 4.04D-14 1.19D-09 XBig12= 1.69D-01 9.57D-02. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.04D-14 1.19D-09 XBig12= 2.07D-02 3.42D-02. 78 vectors produced by pass 2 Test12= 4.04D-14 1.19D-09 XBig12= 4.39D-04 4.10D-03. 78 vectors produced by pass 3 Test12= 4.04D-14 1.19D-09 XBig12= 1.02D-05 8.59D-04. 78 vectors produced by pass 4 Test12= 4.04D-14 1.19D-09 XBig12= 1.62D-07 1.01D-04. 78 vectors produced by pass 5 Test12= 4.04D-14 1.19D-09 XBig12= 1.91D-09 6.75D-06. 78 vectors produced by pass 6 Test12= 4.04D-14 1.19D-09 XBig12= 1.87D-11 6.44D-07. 61 vectors produced by pass 7 Test12= 4.04D-14 1.19D-09 XBig12= 1.91D-13 5.12D-08. 16 vectors produced by pass 8 Test12= 4.04D-14 1.19D-09 XBig12= 1.75D-15 4.41D-09. 1 vectors produced by pass 9 Test12= 4.04D-14 1.19D-09 XBig12= 1.81D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 624 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 270.518 -7.740 223.152 5.046 6.322 157.759 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 C C C N H H Br C H H H N B H H I C C C C C C H H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 0.02097 -0.01257 0.01423 0.00738 -0.00044 -0.00131 -0.00149 -0.00459 0.00007 0.00177 0.00162 -0.03821 0.09550 -0.00343 -0.00323 0.00048 -0.00607 0.02826 -0.00683 0.02937 -0.00404 0.43258 0.00435 0.00110 0.00053 0.00111 0.00452 23.57972 -14.13331 15.99460 2.38549 -1.97963 -5.87110 -1.67119 -5.16506 0.31143 7.89847 7.22805 -12.34626 136.98763 -15.31830 -14.42830 0.43330 -6.82917 31.77274 -7.67583 33.01707 -4.53637 486.30317 19.44864 4.91509 2.35822 4.95819 20.19009 8.41383 -5.04311 5.70727 0.85120 -0.70638 -2.09496 -0.59632 -1.84302 0.11113 2.81837 2.57915 -4.40545 48.88059 -5.46595 -5.14837 0.15461 -2.43682 11.33730 -2.73893 11.78131 -1.61869 173.52506 6.93976 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0.1258 0.7646 -0.6322 0.7258 -0.5054 -0.4668 0.6764 0.4001 0.6185 -0.0019 -0.0011 0.003 -0.251 -0.146 0.397 -0.089 -0.052 0.142 -0.084 -0.049 0.132 8 C 13 0.2183 0.7722 -0.5966 0.8382 -0.4615 -0.2906 0.4998 0.4367 0.748 -0.0016 -0.001 0.0026 -0.86 -0.546 1.406 -0.307 -0.195 0.502 -0.287 -0.182 0.469 9 H 1 -0.1002 0.8576 -0.5044 0.9386 -0.0868 -0.3339 0.3301 0.5069 0.7963 -0.0025 -0.0012 0.0037 -1.333 -0.649 1.983 -0.476 -0.232 0.708 -0.445 -0.217 0.661 10 H 1 -0.5344 0.7954 0.2858 0.6215 0.599 -0.5049 0.5728 0.0922 0.8145 -0.0021 -0.0012 0.0033 -1.102 -0.646 1.748 -0.393 -0.231 0.624 -0.368 -0.216 0.583 11 H 1 0.7622 -0.6452 0.053 0.193 0.3047 0.9327 0.6179 0.7006 -0.3568 -0.126 0.0603 0.0657 -4.861 2.327 2.535 -1.735 0.83 0.904 -1.622 0.776 0.845 12 N 14 0.5844 0.7283 -0.3579 0.2071 0.2926 0.9335 0.7846 -0.6196 0.0202 -0.117 -0.1112 0.2282 -20.03 -19.042 39.072 -7.147 -6.795 13.942 -6.681 -6.352 13.033 13 B 11 -0.4754 -0.5964 0.6468 0.8798 -0.3207 0.3509 -0.0018 0.7358 0.6772 -0.0194 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0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 7 1 1 35 6 1 1 1 7 5 1 1 53 6 6 6 6 6 6 1 1 1 1 1 -0.000001310 0.000003541 -0.000000034 0.000000156 -0.000001383 0.000001786 0.000000136 0.000002915 0.000002239 -0.000000016 -0.000001006 -0.000000372 -0.000000147 -0.000000812 -0.000000251 0.000000773 -0.000000832 0.000001371 0.000000962 0.000001052 0.000003006 -0.000001597 0.000001595 0.000000716 -0.000000969 0.000002491 0.000001661 -0.000000864 0.000001121 -0.000000078 -0.000001001 0.000001753 0.000001029 0.000000979 -0.000004625 0.000001426 -0.000001950 -0.000000452 -0.000002084 0.000000913 0.000002716 0.000000892 -0.000001881 0.000003073 -0.000001553 0.001019093 0.000825997 0.000081941 -0.000001446 -0.000003805 -0.000000096 -0.000000912 0.000000993 0.000000035 0.000002963 -0.000004417 -0.000000158 0.000001918 0.000002793 -0.000001982 -0.000002470 -0.000002648 -0.000001828 -0.001016508 -0.000825817 -0.000083748 0.000001356 0.000000527 0.000000542 0.000000797 -0.000000384 0.000000528 0.000000351 -0.000001162 -0.000001030 0.000000636 -0.000002118 -0.000001831 0.000000038 -0.000001107 -0.000002126 0.001019093 0.000206381 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7868 0.7868 0.7869 0.7869 0.7868 open 1 0 1 -3393.70832165149 -3393.70838880074 -0.000067149254 -3393.70955120511 -0.001162404364 -3393.70956061605 -0.000009410944 -3393.70956080943 -0.000000193382 -3393.70956085441 -0.000000044984 -3393.70956086017 -0.000000005759 -3393.70956086297 -0.000000002798 -3393.70956086334 -0.000000000373 -3393.70956086349 -0.000000000146 -3393.70956086361 -0.000000000125 -3393.70956086361 0.000000000001 -3393.70956086366 -0.000000000044 -3393.70956086 13 0.7868 3.200996648462e+03 -1.076451015258e+04 2.783218581969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572653968 LenY= 1572552403 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7868 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C N H H Br C H H H N B H H I C C C C C C H H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 0.01972 -0.01182 0.01341 0.00683 -0.00041 -0.00124 -0.00139 -0.00431 0.00006 0.00166 0.00152 -0.03673 0.09582 -0.00327 -0.00302 0.00049 -0.00615 0.02911 -0.00703 0.03025 -0.00403 0.44347 0.00449 0.00113 0.00054 0.00114 0.00466 22.17360 -13.28551 15.07161 2.20833 -1.83679 -5.53124 -1.56740 -4.84921 0.29030 7.42992 6.79762 -11.86847 137.44295 -14.60331 -13.48875 0.43777 -6.91288 32.72094 -7.89897 34.00876 -4.52663 498.54266 20.07374 5.06519 2.43126 5.11258 20.83816 7.91209 -4.74060 5.37792 0.78799 -0.65541 -1.97368 -0.55929 -1.73032 0.10359 2.65118 2.42556 -4.23497 49.04306 -5.21082 -4.81312 0.15621 -2.46669 11.67565 -2.81855 12.13517 -1.61522 177.89242 7.16281 1.80739 0.86753 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-0.035317 0.004087 -0.058840 -0.225295 -0.006543 -0.002739 -0.001497 -0.002587 -0.006207 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 -0.081514 0.021239 -0.067412 -0.038164 0.001161 -0.001523 0.026269 0.000997 0.000692 0.000914 0.000584 0.089778 -0.164138 -0.005368 -0.010573 0.038967 0.002555 -0.019839 -0.004616 -0.019002 0.015401 -0.427739 0.005525 -0.000616 0.000333 0.001266 0.008158 0.008780 -0.001960 0.004116 0.001724 -0.000909 -0.003991 0.001668 0.001740 0.001407 0.001287 0.002191 -0.008992 0.006906 0.005536 0.001734 -0.000391 0.009680 -0.002909 0.008413 -0.001591 0.022585 0.031331 0.000890 -0.000072 0.000405 0.001389 0.002754 -0.008637 0.001153 -0.006039 -0.005911 0.001073 -0.003739 0.004527 0.001350 0.001401 0.002488 0.000172 0.005371 -0.003045 0.017147 -0.009814 0.000024 0.009763 -0.003792 0.003973 -0.004173 0.008296 -0.046665 0.002389 0.000648 0.000247 0.000212 0.002002 0.123 0.2537 0.9594 0.6366 0.7215 -0.2724 0.7613 -0.6443 0.0728 -0.0577 -0.0541 0.1118 -7.738 -7.266 15.004 -2.761 -2.593 5.354 -2.581 -2.424 5.005 1 C 13 0.7523 -0.6567 0.0533 0.1868 0.2902 0.9386 0.6318 0.6961 -0.3409 -0.0283 0.0135 0.0148 -3.8 1.812 1.988 -1.356 0.647 0.709 -1.268 0.605 0.663 2 C 13 0.484 0.5958 0.641 -0.4562 -0.4533 0.7658 0.7468 -0.663 0.0524 -0.0471 -0.0435 0.0906 -6.32 -5.833 12.154 -2.255 -2.081 4.337 -2.108 -1.946 4.054 3 C 13 0.3968 0.4966 0.772 -0.5629 -0.5327 0.632 0.7251 -0.6853 0.0682 -0.029 -0.0226 0.0516 -1.119 -0.873 1.992 -0.399 -0.312 0.711 -0.373 -0.291 0.664 4 N 14 -0.4445 0.8629 -0.2403 0.8684 0.4809 0.1205 -0.2195 0.1551 0.9632 -0.0031 2.0E-4 0.0029 -1.632 0.109 1.523 -0.582 0.039 0.543 -0.544 0.036 0.508 5 H 1 0.5488 0.7037 0.4512 0.7471 -0.655 0.1128 -0.3749 -0.2752 0.8853 -0.0065 -5.0E-4 0.007 -3.469 -0.286 3.755 -1.238 -0.102 1.34 -1.157 -0.095 1.252 6 H 1 0.7685 -0.6382 0.0451 -0.1827 -0.1513 0.9715 0.6132 0.7548 0.2329 -0.0298 0.0048 0.0249 -3.992 0.649 3.343 -1.425 0.232 1.193 -1.332 0.217 1.115 7 Br 79 0.1462 0.7444 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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)|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) 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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) 0 2-A -3393.7095609 0.786811 0. 0.750667 8.134E-9 1.127E-6 1.5905574,-5.10536,3.5148026,2.7054992,-2.5542989,-4.1419338 C01[X(C10H12B1Br1I1N2)] -2.3507639 0.3539558 1.0696757 0.000000117 0.000000397 0.000002600 0.000000213 0.000000579 -0.000000199 0.000000555 0.000000342 0.000002224 0.000000502 -0.000001343 -0.000002254 0.000000617 -0.000000918 -0.000000042 0.000001015 -0.000000746 0.000001737 0.000000582 0.000000387 0.000002792 -0.000000934 0.000001750 0.000000812 -0.000000995 0.000002605 0.000002161 -0.000001920 0.000001591 -0.000000007 -0.000000887 0.000001183 0.000000977 -0.000000482 0.000001901 0.000001107 -0.000000728 0.000000322 -0.000000599 -0.000000557 -0.000000893 -0.000001614 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AuxInfo=1/0/N:8,19,18,20,17,21,3,1,22,2,13,7,16,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,13.2/rA:27nC3C3C3NHHBrCHHHNB4HHI2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s16s17s21;s17;s18;s19;s20;s21;/rC:-2.4031,-.6564,-.4875;-3.1494,.1385,.4052;-2.855,-.312,1.6809;-1.9907,-1.3281,1.5354;-1.5071,-1.8778,2.2369;-3.2038,.0164,2.6556;-4.3043,1.5303,-.0375;-2.2852,-.5868,-1.9652;-2.939,.2011,-2.3581;-1.243,-.3676,-2.2443;-2.5577,-1.5473,-2.4252;-1.7088,-1.5451,.244;-.6324,-2.5433,-.1652;-.4327,-3.3423,.7228;-.743,-2.9065,-1.3086;1.4301,-1.0853,-.1636;3.0633,1.7861,-.1645;4.1481,2.6629,-.071;5.43,2.1693,.1739;5.6313,.7969,.3258;4.5523,-.0872,.2339;3.2845,.4239,-.0107;2.0581,2.1708,-.3572;3.9895,3.7379,-.1911;6.2758,2.8568,.246;6.6354,.4091,.5168;4.7087,-1.1628,.352; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 75 C1[X(C10H12BBrIN2)] 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 0 365.73986999999994 AuxInfo=1/0/N:8,19,18,20,17,21,3,1,22,2,13,7,16,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,13.2/rA:27nC3C3C3NHHBrCHHHNB4HHI2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s16s17s21;s17;s18;s19;s20;s21;/rC:-2.4031,-.6564,-.4875;-3.1494,.1385,.4052;-2.855,-.312,1.6809;-1.9907,-1.3281,1.5354;-1.5071,-1.8778,2.2369;-3.2038,.0164,2.6556;-4.3043,1.5303,-.0375;-2.2852,-.5868,-1.9652;-2.939,.2011,-2.3581;-1.243,-.3676,-2.2443;-2.5577,-1.5473,-2.4252;-1.7088,-1.5451,.244;-.6324,-2.5433,-.1652;-.4327,-3.3423,.7228;-.743,-2.9065,-1.3086;1.4301,-1.0853,-.1636;3.0633,1.7861,-.1645;4.1481,2.6629,-.071;5.43,2.1693,.1739;5.6313,.7969,.3258;4.5523,-.0872,.2339;3.2845,.4239,-.0107;2.0581,2.1708,-.3572;3.9895,3.7379,-.1911;6.2758,2.8568,.246;6.6354,.4091,.5168;4.7087,-1.1628,.352; 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 12 12 12 14 1 1 79 12 1 1 1 14 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 3 0 1 1 1 2 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 24.5000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "55_TS_PhI.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 3 3 4 4 8 8 8 12 13 13 13 16 17 17 17 18 18 19 19 20 20 21 21 2 8 12 3 7 4 6 5 12 9 10 11 13 14 15 16 22 18 22 23 19 24 20 25 21 26 22 27 1.4092 1.4841 1.3442 1.3845 1.8619 1.3418 1.086 1.014 1.3395 1.0965 1.101 1.0993 1.524 1.2111 1.2047 2.5259 2.3957 1.398 1.3886 1.0934 1.3953 1.0933 1.3954 1.0924 1.398 1.0932 1.3887 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 1 1 3 2 2 4 3 3 5 1 1 1 9 9 10 1 1 4 12 12 12 14 14 15 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 12 12 3 7 7 4 6 6 5 12 12 9 10 11 10 11 11 4 13 13 14 15 16 15 16 16 22 23 23 19 24 24 20 25 25 21 26 26 22 27 27 17 21 21 130.2682 107.5629 122.1321 106.7058 126.8354 126.4584 106.4689 131.3128 122.2169 129.9964 111.2691 118.6031 110.0674 109.695 110.8512 109.3021 109.2746 107.6021 107.9898 130.6716 120.9062 110.5916 112.7956 101.4467 120.8045 104.2243 104.4534 118.9651 120.2976 120.7372 120.1837 119.7875 120.0288 119.9737 120.0144 120.0118 120.2312 120.025 119.7438 118.9135 120.3075 120.779 119.1847 119.0821 121.7328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 13 13 16 16 22 22 7 7 -1 -2 175.9799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.0649 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 8 8 12 12 2 2 2 12 12 12 2 2 8 8 1 1 7 7 2 2 6 6 3 3 5 5 1 1 1 4 4 4 12 12 14 14 15 15 22 22 23 23 18 18 23 23 17 17 24 24 18 18 25 25 19 19 26 26 20 20 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 8 8 8 8 8 8 12 12 12 12 3 3 3 3 4 4 4 4 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 7 3 7 9 10 11 9 10 11 4 13 4 13 4 6 4 6 5 12 5 12 1 13 1 13 14 15 16 14 15 16 17 21 17 21 17 21 19 24 19 24 16 21 16 21 20 25 20 25 21 26 21 26 22 27 22 27 16 17 16 17 -177.2728 2.5239 0.513 -179.6904 -2.7909 117.51 -123.8017 179.7022 -59.997 58.6913 -0.2247 -172.5509 177.7802 5.454 -0.5989 179.8309 179.6035 0.0332 176.181 0.484 -4.2005 -179.8975 -0.1624 173.0586 -176.4086 -3.1875 -166.7486 -28.0447 83.1373 21.7638 160.4677 -88.3503 -24.212 153.1712 -138.2773 39.1059 92.9981 -89.6187 -0.0289 179.9234 -179.9456 0.0066 179.8359 0.0505 -0.2477 179.9668 0.0115 179.9732 -179.9406 0.0211 -0.0144 179.9489 -179.9761 -0.0128 0.0345 179.9582 -179.9288 -0.0051 -179.8389 -0.0533 0.2378 -179.9766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02971 0.00000 0.00156 0.00481 0.00592 0.00617 0.00842 0.01322 0.01380 0.01417 0.01724 0.01867 0.02116 0.02240 0.02256 0.02390 0.02558 0.02728 0.02989 0.03044 0.03157 0.03235 0.03930 0.04949 0.05023 0.05442 0.05589 0.05699 0.07835 0.08250 0.10257 0.10877 0.11166 0.11252 0.11496 0.12158 0.12324 0.12470 0.12634 0.13610 0.14854 0.15272 0.16699 0.17452 0.18932 0.19448 0.19668 0.21379 0.22596 0.23577 0.24509 0.26810 0.27478 0.28567 0.33923 0.34650 0.35290 0.35532 0.35920 0.36024 0.36176 0.36205 0.36476 0.38329 0.39166 0.42492 0.42881 0.43101 0.45066 0.47967 0.48597 0.49257 0.50756 0.52607 0.57178 R17 R16 D31 R13 D28 1 0.76156 -0.57563 -0.10838 0.10506 -0.10151 D27 D30 A24 A26 A27 Angle between quadratic step and forces= 87.84 degrees. 1 2 3 0.03685352 0.00068491 0.00000019 0.00040798 0.00000017 0.00000012 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 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 2.66303 2.80445 2.54012 2.61642 3.51856 2.53567 2.05231 1.91618 2.53127 2.07216 2.08059 2.07733 2.88000 2.28861 2.27661 4.77319 4.52726 2.64179 2.62410 2.06628 2.63675 2.06595 2.63685 2.06429 2.64183 2.06582 2.62427 2.06592 2.27361 1.87733 2.13161 1.86237 2.21370 2.20712 1.85823 2.29184 2.13309 2.26886 1.94201 2.07001 1.92104 1.91454 1.93472 1.90768 1.90720 1.87801 1.88478 2.28065 2.11021 1.93019 1.96865 1.77058 2.10844 1.81906 1.82306 2.07633 2.09959 2.10726 2.09760 2.09069 2.09490 2.09394 2.09465 2.09460 2.09843 2.09483 2.08992 2.07543 2.09976 2.10799 2.08017 2.07838 2.12464 3.07143 3.07291 -3.09399 0.04405 0.00895 -3.13619 -0.04871 2.05094 -2.16075 3.13639 -1.04714 1.02436 -0.00392 -3.01158 3.10285 0.09519 -0.01045 3.13864 3.13467 0.00058 3.07494 0.00845 -0.07331 -3.13980 -0.00283 3.02044 -3.07891 -0.05563 -2.91031 -0.48947 1.45102 0.37985 2.80069 -1.54200 -0.42258 2.67334 -2.41339 0.68253 1.62312 -1.56414 -0.00050 3.14025 -3.14064 0.00012 3.13873 0.00088 -0.00432 3.14101 0.00020 3.14113 -3.14056 0.00037 -0.00025 3.14070 -3.14118 -0.00022 0.00060 3.14086 -3.14035 -0.00009 -3.13878 -0.00093 0.00415 -3.14118 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00006 0.00003 -0.00002 0.00003 0.00000 -0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00022 -0.00020 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00009 0.00005 0.00005 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00001 -0.00007 0.00003 0.00001 -0.00009 0.00001 -0.00002 0.00005 0.00008 -0.00003 -0.00002 -0.00005 0.00003 0.00004 -0.00001 -0.00013 0.00005 -0.00001 0.00002 0.00003 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00034 0.00038 -0.00005 -0.00219 -0.00065 -0.00005 0.00000 0.00003 0.00008 -0.00039 -0.00038 -0.00042 -0.00047 -0.00046 -0.00050 0.00003 0.00028 0.00009 0.00034 -0.00007 -0.00003 -0.00012 -0.00009 -0.00034 0.00009 -0.00037 0.00006 -0.00008 -0.00030 0.00030 0.00008 0.00008 0.00020 0.00015 0.00037 0.00048 0.00043 -0.05101 -0.05365 -0.05075 -0.05339 -0.05136 -0.05400 -0.00006 -0.00007 -0.00004 -0.00005 -0.00033 0.00003 -0.00036 0.00000 0.00006 0.00002 0.00007 0.00003 -0.00002 -0.00004 0.00002 -0.00000 -0.00001 -0.00007 0.00001 -0.00005 0.00037 0.00001 0.00042 0.00006 -0.00005 0.00000 -0.00006 0.00003 -0.00002 0.00003 0.00000 -0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00022 -0.00020 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00009 0.00005 0.00005 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00001 -0.00007 0.00003 0.00001 -0.00009 0.00001 -0.00002 0.00005 0.00008 -0.00003 -0.00002 -0.00005 0.00003 0.00004 -0.00001 -0.00013 0.00005 -0.00001 0.00002 0.00003 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00034 0.00038 -0.00005 -0.00219 -0.00064 -0.00005 0.00000 0.00003 0.00008 -0.00039 -0.00038 -0.00042 -0.00047 -0.00046 -0.00050 0.00003 0.00028 0.00009 0.00034 -0.00007 -0.00003 -0.00012 -0.00009 -0.00034 0.00009 -0.00037 0.00006 -0.00008 -0.00030 0.00030 0.00008 0.00008 0.00020 0.00015 0.00037 0.00048 0.00043 -0.05101 -0.05365 -0.05075 -0.05339 -0.05136 -0.05400 -0.00006 -0.00007 -0.00004 -0.00005 -0.00033 0.00003 -0.00036 0.00000 0.00006 0.00002 0.00007 0.00003 -0.00002 -0.00004 0.00002 -0.00000 -0.00001 -0.00007 0.00001 -0.00005 0.00037 0.00001 0.00042 0.00006 2.66298 2.80445 2.54006 2.61644 3.51854 2.53571 2.05231 1.91618 2.53122 2.07217 2.08057 2.07733 2.88001 2.28862 2.27662 4.77341 4.52706 2.64178 2.62411 2.06627 2.63675 2.06594 2.63684 2.06429 2.64185 2.06582 2.62429 2.06592 2.27352 1.87738 2.13165 1.86235 2.21366 2.20717 1.85819 2.29188 2.13309 2.26880 1.94204 2.07003 1.92095 1.91455 1.93470 1.90773 1.90728 1.87798 1.88476 2.28060 2.11025 1.93023 1.96864 1.77045 2.10849 1.81904 1.82308 2.07636 2.09959 2.10723 2.09760 2.09068 2.09491 2.09393 2.09465 2.09460 2.09842 2.09481 2.08995 2.07546 2.09974 2.10799 2.07983 2.07876 2.12459 3.06923 3.07227 -3.09404 0.04406 0.00898 -3.13611 -0.04910 2.05056 -2.16117 3.13593 -1.04760 1.02386 -0.00389 -3.01130 3.10294 0.09553 -0.01052 3.13861 3.13455 0.00049 3.07460 0.00854 -0.07368 -3.13974 -0.00291 3.02014 -3.07861 -0.05556 -2.91023 -0.48928 1.45117 0.38022 2.80117 -1.54158 -0.47359 2.61969 -2.46414 0.62914 1.57177 -1.61814 -0.00057 3.14018 -3.14068 0.00007 3.13840 0.00091 -0.00468 3.14102 0.00026 3.14115 -3.14049 0.00040 -0.00027 3.14066 -3.14116 -0.00023 0.00059 3.14080 -3.14034 -0.00014 -3.13841 -0.00092 0.00457 -3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.176881 0.036889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.931608e-08 Optimization completed on the basis of negligible forces. -- 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 3 3 4 4 8 8 8 12 13 13 13 16 17 17 17 18 18 19 19 20 20 21 21 2 8 12 3 7 4 6 5 12 9 10 11 13 14 15 16 22 18 22 23 19 24 20 25 21 26 22 27 1.4092 1.4841 1.3442 1.3845 1.8619 1.3418 1.086 1.014 1.3395 1.0965 1.101 1.0993 1.524 1.2111 1.2047 2.5259 2.3957 1.398 1.3886 1.0934 1.3953 1.0933 1.3954 1.0924 1.398 1.0932 1.3887 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 4 3 3 5 1 1 1 9 9 10 1 1 4 12 12 12 14 14 15 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 12 12 3 7 7 4 6 6 5 12 12 9 10 11 10 11 11 4 13 13 14 15 16 15 16 16 22 23 23 19 24 24 20 25 25 21 26 26 22 27 27 17 21 21 130.2682 107.5629 122.1321 106.7058 126.8354 126.4584 106.4689 131.3128 122.2169 129.9964 111.2691 118.6031 110.0674 109.695 110.8512 109.3021 109.2746 107.6021 107.9898 130.6716 120.9062 110.5916 112.7956 101.4467 120.8045 104.2243 104.4534 118.9651 120.2976 120.7372 120.1837 119.7875 120.0288 119.9737 120.0144 120.0118 120.2312 120.025 119.7438 118.9135 120.3075 120.779 119.1847 119.0821 121.7328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 13 16 22 7 -1 175.9799 -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 8 8 12 12 2 2 2 12 12 12 2 2 8 8 1 1 7 7 2 2 6 6 3 3 5 5 1 1 1 4 4 4 12 12 14 14 15 15 22 22 23 23 18 18 23 23 17 17 24 24 18 18 25 25 19 19 26 26 20 20 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 8 8 8 8 8 8 12 12 12 12 3 3 3 3 4 4 4 4 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 7 3 7 9 10 11 9 10 11 4 13 4 13 4 6 4 6 5 12 5 12 1 13 1 13 14 15 16 14 15 16 17 21 17 21 17 21 19 24 19 24 16 21 16 21 20 25 20 25 21 26 21 26 22 27 22 27 16 17 16 -177.2728 2.5239 0.513 -179.6904 -2.7909 117.51 -123.8017 179.7022 -59.997 58.6913 -0.2247 -172.5509 177.7802 5.454 -0.5989 179.8309 179.6035 0.0332 176.181 0.484 -4.2005 -179.8975 -0.1624 173.0586 -176.4086 -3.1875 -166.7486 -28.0447 83.1373 21.7638 160.4677 -88.3503 -24.212 153.1712 -138.2773 39.1059 92.9981 -89.6187 -0.0289 179.9234 -179.9456 0.0066 179.8359 0.0505 -0.2477 179.9668 0.0115 179.9732 -179.9406 0.0211 -0.0144 179.9489 -179.9761 -0.0128 0.0345 179.9582 -179.9288 -0.0051 -179.8389 -0.0533 0.2378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 318 A 300 A 300 556 318 76 75 1386.6028405651 27 27 27 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 -0.0174792848 0.000000 1.409215 0.000000 2.241561 1.384549 0.000000 2.170994 2.184221 1.341821 0.000000 3.117176 3.180866 2.139558 1.014000 0.000000 3.312455 2.254286 1.086037 2.129266 2.577214 0.000000 2.932380 1.861944 2.906484 3.999646 4.961125 3.279610 0.000000 1.484053 2.625235 3.700543 3.590331 4.464277 4.749615 3.503522 0.000000 2.126397 2.772017 4.072282 4.289124 5.242674 5.024011 3.002671 1.096541 0.000000 2.125072 3.303184 4.243707 3.970892 4.736213 5.291614 4.224223 1.100999 1.792410 0.000000 2.138265 3.347157 4.298151 4.006963 4.790387 5.355033 4.268879 1.099275 1.790700 1.775557 0.000000 1.344175 2.221683 2.213302 1.339493 2.030499 3.238598 4.034083 2.476128 3.366468 2.791996 2.800922 0.000000 2.607616 3.721993 3.650579 2.492789 2.641601 4.595739 5.485780 3.130475 4.202442 3.070691 3.131474 1.524029 0.000000 3.544154 4.426917 3.996006 2.673001 2.364653 4.763953 6.269742 4.271981 5.322423 4.278868 4.200827 2.255588 1.211081 0.000000 2.914259 4.242659 4.486487 3.483731 3.769905 5.505703 5.829549 2.861943 3.947223 2.751622 2.527286 2.279645 1.204732 2.100586 0.000000 3.870743 4.774270 4.728885 3.827248 3.875281 5.534852 6.304048 4.159079 5.055610 3.462632 4.607650 3.198524 2.525862 3.057779 3.057839 0.000000 5.996036 6.452699 6.544764 6.175034 6.330850 7.096576 7.373165 6.122073 6.584181 5.244854 6.915010 5.834115 5.692314 6.269775 6.149616 3.303356 0.000000 7.355992 7.736514 7.807873 7.496251 7.610909 8.275806 8.528059 7.452270 7.843363 6.555283 8.260471 7.218733 7.068756 7.594514 7.514877 4.630871 1.397976 0.000000 8.353474 8.819559 8.778923 8.315810 8.292085 9.237790 9.757589 8.467369 8.962399 7.537417 9.185358 8.047634 7.686141 8.065390 8.128208 5.167708 2.421293 1.395310 0.000000 8.205266 8.805781 8.665096 8.004655 7.858988 9.170432 9.969318 8.356730 9.000454 7.430872 8.951114 7.705157 7.115668 7.352776 7.551080 4.629501 2.795302 2.416473 1.395361 0.000000 7.015891 7.706970 7.550677 6.785656 6.628336 8.126053 9.007230 7.199814 7.932250 6.309166 7.730067 6.428632 5.750926 5.973704 6.194203 3.301849 2.425954 2.796341 2.421933 1.397997 0.000000 5.808891 6.453648 6.410627 5.769533 5.771369 7.026580 7.669072 5.988545 6.655127 5.110107 6.621578 5.373507 4.916309 5.342242 5.384840 2.395723 1.388616 2.400583 2.771990 2.400041 1.388706 0.000000 5.283297 5.641815 5.870003 5.676031 5.985950 6.434758 6.402576 5.390222 5.731863 4.571910 6.277435 5.325335 5.431313 6.145344 5.876301 3.321764 1.093426 2.166157 3.413486 3.888727 3.416040 2.162382 0.000000 7.763006 8.017221 8.170290 8.025475 8.224616 8.584709 8.583995 7.824482 8.075207 6.960630 8.705731 7.782690 7.798517 8.397658 8.233709 5.460249 2.160570 1.093256 2.160754 3.407679 3.889596 3.392998 2.492718 0.000000 9.391753 9.810684 9.770974 9.354753 9.324920 10.185139 10.666720 9.488871 9.937105 8.551664 10.225516 9.117618 8.778058 9.146633 9.213944 6.260082 3.411015 2.159870 1.092375 2.159888 3.411465 3.864364 4.315473 2.488839 0.000000 9.156424 9.789262 9.588729 8.858124 8.630760 10.076677 11.011032 9.312917 9.998877 8.384322 9.848651 8.574396 7.874269 8.004678 8.292618 5.458179 3.888488 3.407580 2.160701 1.093186 2.160063 3.392282 4.981911 4.310749 2.488749 0.000000 7.179115 7.965359 7.726552 6.805178 6.534569 8.324951 9.414850 7.390294 8.227495 6.541861 7.788506 6.429836 5.540873 5.596639 5.959850 3.319808 3.416136 3.889580 3.413853 2.166126 1.093240 2.162747 4.317593 4.982834 4.315569 2.492051 0.000000 C10H12BBrIN2(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 0 365.73986999999994 AuxInfo=1/0/N:8,19,18,20,17,21,3,1,22,2,13,7,16,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,13.2/rA:27nC3C3C3NHHBrCHHHNB4HHI2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s16s17s21;s17;s18;s19;s20;s21;/rC:2.3996,-.6528,.4963;3.1485,.1412,-.395;2.8578,-.3105,-1.6711;1.993,-1.3264,-1.5271;1.5114,-1.8768,-2.2295;3.2094,.0169,-2.645;4.3022,1.5333,.0498;2.2774,-.5817,1.9736;2.93,.2064,2.3676;1.2343,-.3623,2.2495;2.5484,-1.5418,2.4353;1.7073,-1.5421,-.2364;.6297,-2.5399,.1707;.4325,-3.3397,-.7171;.7369,-2.902,1.3147;-1.4327,-1.0817,.1617;-3.0657,1.7898,.155;-4.1502,2.6665,.0575;-5.4314,2.1728,-.1906;-5.6324,.8002,-.3418;-4.5537,-.0839,-.2458;-3.2865,.4274,.002;-2.0611,2.1746,.3503;-3.9919,3.7416,.177;-6.2769,2.8603,-.2658;-6.636,.4124,-.5353;-4.7098,-1.1595,-.3634; 0.5814759 0.1288688 0.1128823 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= 309 309 309 309 309 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -3393.70956086365 -3393.70956086 1 0.7868 3.200996648204e+03 -1.076451015272e+04 2.783218582373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572653968 LenY= 1572552403 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. 0.7868 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8124 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= 81 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= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.04D-14 1.19D-09 XBig12= 3.16D+02 9.87D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.04D-14 1.19D-09 XBig12= 2.73D+01 1.44D+00. 81 vectors produced by pass 2 Test12= 4.04D-14 1.19D-09 XBig12= 1.08D+00 1.92D-01. 81 vectors produced by pass 3 Test12= 4.04D-14 1.19D-09 XBig12= 2.97D-02 2.77D-02. 81 vectors produced by pass 4 Test12= 4.04D-14 1.19D-09 XBig12= 5.99D-04 2.38D-03. 81 vectors produced by pass 5 Test12= 4.04D-14 1.19D-09 XBig12= 6.83D-06 2.97D-04. 81 vectors produced by pass 6 Test12= 4.04D-14 1.19D-09 XBig12= 7.16D-08 2.83D-05. 60 vectors produced by pass 7 Test12= 4.04D-14 1.19D-09 XBig12= 6.45D-10 2.26D-06. 12 vectors produced by pass 8 Test12= 4.04D-14 1.19D-09 XBig12= 5.00D-12 1.53D-07. 3 vectors produced by pass 9 Test12= 4.04D-14 1.19D-09 XBig12= 4.07D-14 1.75D-08. 2 vectors produced by pass 10 Test12= 4.04D-14 1.19D-09 XBig12= 4.39D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 644 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.37 Bohr**3. 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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)|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) 0 2-A -3393.7095609 0.786811 0. 0.750667 2.717E-9 1.123E-6 0.2037221 0.218399 -3393.4911619 -3393.4902177 -3393.5534514 1.5905578,-5.1053589,3.5148011,2.7055105,-2.5543011,-4.1419324 C01 [X(C10H12B1Br1I1N2)] -2.3507649 0.3539567 1.0696757 -0.0522622 -0.0028668 -0.157326 0.147762 0.0777638 0.1162391 -0.33874 0.1160732 0.491027 0.2714887 -0.3735454 0.1476351 -0.5101617 0.3077501 -0.1512725 0.5230393 -0.064095 -0.3742831 -0.5007471 -0.1260848 0.2536485 0.619908 0.17752 -0.3368048 0.1788045 -0.1178022 0.1969517 0.0038233 0.1892279 -0.2940496 -0.205604 -0.3738315 0.4495893 -0.1546446 0.1963973 -0.3811024 0.2415199 0.0212654 0.0257417 0.0470871 0.2814588 -0.0817579 -0.0379456 -0.1247053 0.3421877 0.1455965 0.0263593 0.0022012 0.0286211 0.1288989 0.0077783 -0.0329485 -0.0015761 0.1071988 -0.1535327 0.1311439 -0.0319596 0.2134358 -0.125627 0.0400513 -0.0438591 0.0275544 -0.0184667 -0.0071452 -0.0037065 0.0867228 -0.0255663 0.0242447 -0.0516266 0.0970087 0.0164553 -0.1073038 0.0322701 0.0507976 -0.0525574 0.066856 0.0320324 0.0552145 -0.0150628 0.006513 0.0755104 0.0587209 -0.02499 0.036553 -0.036659 0.0767238 -0.0010636 -0.0189313 -0.0118916 0.0525277 0.1066476 -0.014063 -0.0086775 -0.0727105 -0.0086756 -0.0415565 -0.0351073 -0.0059166 0.0264015 0.4561263 0.1854583 -0.0263973 -0.450703 -0.434293 -0.0055722 -0.1284772 -0.1167346 -0.033322 -0.2696392 0.0501214 0.0964652 -0.0700164 0.5616883 0.0026833 0.03782 0.0164215 0.3349847 -0.1164096 -0.0976852 0.0287147 0.0016272 -0.283223 0.0516767 0.0554726 0.1687029 -0.2104361 -0.1329505 -0.1116101 -0.0985206 0.0152906 -0.2046179 -0.046543 -0.0774631 -0.1105154 -0.2049085 0.9231459 0.2412932 -0.0818359 1.0446354 -0.0637293 -0.0654684 0.0535624 0.0226032 -0.2309819 -0.612734 -0.35552 0.0223025 -0.1953919 -0.1617738 -0.0125338 -0.0649639 -0.0493203 -0.0777168 0.1333516 0.0499322 0.0187687 -0.1458932 0.0540211 -0.0230217 0.046606 -0.0104948 -0.1117288 -0.071276 0.059404 0.0126942 0.0263684 -0.0624862 0.0047758 0.0065481 0.0023407 -0.1327023 0.0087476 -0.0839475 0.0377443 0.1362188 0.0789034 -0.0152641 0.0017658 -0.0315364 -0.1097068 -0.3787972 -0.1592814 -0.0083107 -0.6428137 -0.1895683 -0.0218608 0.0094824 -0.0132018 -0.081124 0.0046453 0.3325578 0.0881014 0.0259407 0.1792123 0.0675044 0.0323607 0.0237873 -0.0947895 0.0230657 0.0909 -0.0323554 0.0327178 0.0695438 0.0073874 -0.0115508 0.0175992 0.0951866 0.0017906 -0.0041921 -0.0103136 -0.0570313 -0.133745 0.0231432 -0.0125552 0.0212933 0.1118289 -0.0549568 -0.0926836 -0.0162485 -0.1042276 -0.0041668 -0.0027953 -0.0173394 -0.0031723 0.1191614 -0.1660074 0.0196518 -0.0352238 0.0086258 0.0279761 0.0140041 -0.0451041 0.0109173 0.1097103 0.1055182 0.0020635 -0.0035175 0.1016837 -0.0320001 0.017094 -0.0077775 0.0143038 0.1058959 328.8221633|28.7922827|193.7573821|2.5205896|-4.4561312|126.5403001 0.000000055 0.000000469 0.000002599 0.000000252 0.000000530 -0.000000174 0.000000530 0.000000375 0.000002183 0.000000478 -0.000001320 -0.000002207 0.000000628 -0.000000929 -0.000000034 0.000001024 -0.000000756 0.000001717 0.000000592 0.000000375 0.000002793 -0.000000933 0.000001744 0.000000816 -0.000000992 0.000002600 0.000002164 -0.000001920 0.000001590 -0.000000007 -0.000000886 0.000001188 0.000000980 -0.000000469 0.000001879 0.000001087 -0.000000693 0.000000317 -0.000000612 -0.000000554 -0.000000892 -0.000001611 -0.000000889 0.000001018 -0.000001394 -0.000000048 0.000000322 0.000000232 -0.000000137 -0.000000698 -0.000000002 0.000000603 -0.000000525 -0.000000202 0.000000414 -0.000001578 -0.000000457 0.000000560 -0.000000267 -0.000001574 0.000000784 -0.000000563 -0.000001979 -0.000000378 -0.000000823 -0.000000778 0.000000449 -0.000000530 0.000000694 0.000000612 -0.000001182 0.000000740 0.000000617 -0.000001118 -0.000000697 0.000000348 -0.000000901 -0.000002034 -0.000000047 -0.000000324 -0.000002242 365.73986999999994 AuxInfo=1/0/N:8,19,18,20,17,21,3,1,22,2,13,7,16,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,13.2/rA:27nC3C3C3NHHBrCHHHNB4HHI2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s16s17s21;s17;s18;s19;s20;s21;/rC:-2.4031,-.6564,-.4875;-3.1494,.1385,.4052;-2.855,-.312,1.6809;-1.9907,-1.3281,1.5354;-1.5071,-1.8778,2.2369;-3.2038,.0164,2.6556;-4.3043,1.5303,-.0375;-2.2852,-.5868,-1.9652;-2.939,.2011,-2.3581;-1.243,-.3676,-2.2443;-2.5577,-1.5473,-2.4252;-1.7088,-1.5451,.244;-.6324,-2.5433,-.1652;-.4327,-3.3423,.7228;-.743,-2.9065,-1.3086;1.4301,-1.0853,-.1636;3.0633,1.7861,-.1645;4.1481,2.6629,-.071;5.43,2.1693,.1739;5.6313,.7969,.3258;4.5523,-.0872,.2339;3.2845,.4239,-.0107;2.0581,2.1708,-.3572;3.9895,3.7379,-.1911;6.2758,2.8568,.246;6.6354,.4091,.5168;4.7087,-1.1628,.352; Gaussian 16 11-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 75 C1[X(C10H12BBrIN2)] 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 0 365.73986999999994 AuxInfo=1/0/N:8,19,18,20,17,21,3,1,22,2,13,7,16,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,13.2/rA:27nC3C3C3NHHBrCHHHNB4HHI2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s16s17s21;s17;s18;s19;s20;s21;/rC:-2.4031,-.6564,-.4875;-3.1494,.1385,.4052;-2.855,-.312,1.6809;-1.9907,-1.3281,1.5354;-1.5071,-1.8778,2.2369;-3.2038,.0164,2.6556;-4.3043,1.5303,-.0375;-2.2852,-.5868,-1.9652;-2.939,.2011,-2.3581;-1.243,-.3676,-2.2443;-2.5577,-1.5473,-2.4252;-1.7088,-1.5451,.244;-.6324,-2.5433,-.1652;-.4327,-3.3423,.7228;-.743,-2.9065,-1.3086;1.4301,-1.0853,-.1636;3.0633,1.7861,-.1645;4.1481,2.6629,-.071;5.43,2.1693,.1739;5.6313,.7969,.3258;4.5523,-.0872,.2339;3.2845,.4239,-.0107;2.0581,2.1708,-.3572;3.9895,3.7379,-.1911;6.2758,2.8568,.246;6.6354,.4091,.5168;4.7087,-1.1628,.352; chk=55_TS_PhI.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 12 12 12 14 1 1 79 12 1 1 1 14 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 3 0 1 1 1 2 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 24.5000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "55_TS_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 762 A 669 A 669 1090 762 76 75 1386.6028405651 27 27 27 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 -0.0174792848 0.000000 1.409215 0.000000 2.241561 1.384549 0.000000 2.170994 2.184221 1.341821 0.000000 3.117176 3.180866 2.139558 1.014000 0.000000 3.312455 2.254286 1.086037 2.129266 2.577214 0.000000 2.932380 1.861944 2.906484 3.999646 4.961125 3.279610 0.000000 1.484053 2.625235 3.700543 3.590331 4.464277 4.749615 3.503522 0.000000 2.126397 2.772017 4.072282 4.289124 5.242674 5.024011 3.002671 1.096541 0.000000 2.125072 3.303184 4.243707 3.970892 4.736213 5.291614 4.224223 1.100999 1.792410 0.000000 2.138265 3.347157 4.298151 4.006963 4.790387 5.355033 4.268879 1.099275 1.790700 1.775557 0.000000 1.344175 2.221683 2.213302 1.339493 2.030499 3.238598 4.034083 2.476128 3.366468 2.791996 2.800922 0.000000 2.607616 3.721993 3.650579 2.492789 2.641601 4.595739 5.485780 3.130475 4.202442 3.070691 3.131474 1.524029 0.000000 3.544154 4.426917 3.996006 2.673001 2.364653 4.763953 6.269742 4.271981 5.322423 4.278868 4.200827 2.255588 1.211081 0.000000 2.914259 4.242659 4.486487 3.483731 3.769905 5.505703 5.829549 2.861943 3.947223 2.751622 2.527286 2.279645 1.204732 2.100586 0.000000 3.870743 4.774270 4.728885 3.827248 3.875281 5.534852 6.304048 4.159079 5.055610 3.462632 4.607650 3.198524 2.525862 3.057779 3.057839 0.000000 5.996036 6.452699 6.544764 6.175034 6.330850 7.096576 7.373165 6.122073 6.584181 5.244854 6.915010 5.834115 5.692314 6.269775 6.149616 3.303356 0.000000 7.355992 7.736514 7.807873 7.496251 7.610909 8.275806 8.528059 7.452270 7.843363 6.555283 8.260471 7.218733 7.068756 7.594514 7.514877 4.630871 1.397976 0.000000 8.353474 8.819559 8.778923 8.315810 8.292085 9.237790 9.757589 8.467369 8.962399 7.537417 9.185358 8.047634 7.686141 8.065390 8.128208 5.167708 2.421293 1.395310 0.000000 8.205266 8.805781 8.665096 8.004655 7.858988 9.170432 9.969318 8.356730 9.000454 7.430872 8.951114 7.705157 7.115668 7.352776 7.551080 4.629501 2.795302 2.416473 1.395361 0.000000 7.015891 7.706970 7.550677 6.785656 6.628336 8.126053 9.007230 7.199814 7.932250 6.309166 7.730067 6.428632 5.750926 5.973704 6.194203 3.301849 2.425954 2.796341 2.421933 1.397997 0.000000 5.808891 6.453648 6.410627 5.769533 5.771369 7.026580 7.669072 5.988545 6.655127 5.110107 6.621578 5.373507 4.916309 5.342242 5.384840 2.395723 1.388616 2.400583 2.771990 2.400041 1.388706 0.000000 5.283297 5.641815 5.870003 5.676031 5.985950 6.434758 6.402576 5.390222 5.731863 4.571910 6.277435 5.325335 5.431313 6.145344 5.876301 3.321764 1.093426 2.166157 3.413486 3.888727 3.416040 2.162382 0.000000 7.763006 8.017221 8.170290 8.025475 8.224616 8.584709 8.583995 7.824482 8.075207 6.960630 8.705731 7.782690 7.798517 8.397658 8.233709 5.460249 2.160570 1.093256 2.160754 3.407679 3.889596 3.392998 2.492718 0.000000 9.391753 9.810684 9.770974 9.354753 9.324920 10.185139 10.666720 9.488871 9.937105 8.551664 10.225516 9.117618 8.778058 9.146633 9.213944 6.260082 3.411015 2.159870 1.092375 2.159888 3.411465 3.864364 4.315473 2.488839 0.000000 9.156424 9.789262 9.588729 8.858124 8.630760 10.076677 11.011032 9.312917 9.998877 8.384322 9.848651 8.574396 7.874269 8.004678 8.292618 5.458179 3.888488 3.407580 2.160701 1.093186 2.160063 3.392282 4.981911 4.310749 2.488749 0.000000 7.179115 7.965359 7.726552 6.805178 6.534569 8.324951 9.414850 7.390294 8.227495 6.541861 7.788506 6.429836 5.540873 5.596639 5.959850 3.319808 3.416136 3.889580 3.413853 2.166126 1.093240 2.162747 4.317593 4.982834 4.315569 2.492051 0.000000 C10H12BBrIN2(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 0 365.73986999999994 AuxInfo=1/0/N:8,19,18,20,17,21,3,1,22,2,13,7,16,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,13.2/rA:27nC3C3C3NHHBrCHHHNB4HHI2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s16s17s21;s17;s18;s19;s20;s21;/rC:2.3996,-.6528,.4963;3.1485,.1412,-.395;2.8578,-.3105,-1.6711;1.993,-1.3264,-1.5271;1.5114,-1.8768,-2.2295;3.2094,.0169,-2.645;4.3022,1.5333,.0498;2.2774,-.5817,1.9736;2.93,.2064,2.3676;1.2343,-.3623,2.2495;2.5484,-1.5418,2.4353;1.7073,-1.5421,-.2364;.6297,-2.5399,.1707;.4325,-3.3397,-.7171;.7369,-2.902,1.3147;-1.4327,-1.0817,.1617;-3.0657,1.7898,.155;-4.1502,2.6665,.0575;-5.4314,2.1728,-.1906;-5.6324,.8002,-.3418;-4.5537,-.0839,-.2458;-3.2865,.4274,.002;-2.0611,2.1746,.3503;-3.9919,3.7416,.177;-6.2769,2.8603,-.2658;-6.636,.4124,-.5353;-4.7098,-1.1595,-.3634; 0.5814759 0.1288688 0.1128823 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= 735 735 735 735 735 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -3394.31335617677 -3394.38157251073 -0.068216333960 -3394.59233924356 -0.210766732827 -3394.59318847797 -0.000849234406 -3394.59324775128 -0.000059273309 -3394.59325549563 -0.000007744353 -3394.59325642390 -0.000000928274 -3394.59325674140 -0.000000317501 -3394.59325684305 -0.000000101641 -3394.59325689320 -0.000000050151 -3394.59325691827 -0.000000025071 -3394.59325692724 -0.000000008968 -3394.59325693130 -0.000000004064 -3394.59325693199 -0.000000000691 -3394.59325693213 -0.000000000143 -3394.59325693225 -0.000000000117 -3394.59325693224 0.000000000009 -3394.59325693224 0.000000000003 -3394.59325693 18 0.7871 3.203819582403e+03 -1.076875654302e+04 2.783758342409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571686456 LenY= 1571105050 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. 0.7871 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 C C C N H H Br C H H H N B H H I C C C C C C H H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 0.00687 -0.00684 0.00400 0.00292 -0.00038 -0.00125 -0.00072 -0.00283 0.00006 0.00168 0.00155 -0.01940 0.04973 -0.00327 -0.00298 0.00163 -0.00087 0.02169 -0.00291 0.02262 0.00093 0.31465 0.00437 0.00145 0.00053 0.00146 0.00455 7.72069 -7.68461 4.49807 0.94208 -1.71430 -5.58498 -0.80677 -3.18612 0.27970 7.49932 6.92453 -6.26712 71.32804 -14.61784 -13.29845 1.46987 -0.98280 24.38658 -3.26941 25.43056 1.04977 353.72821 19.54442 6.48111 2.35242 6.50990 20.33949 2.75493 -2.74206 1.60502 0.33616 -0.61171 -1.99286 -0.28788 -1.13689 0.09981 2.67594 2.47084 -2.23626 25.45162 -5.21601 -4.74522 0.52448 -0.35069 8.70174 -1.16661 9.07426 0.37458 126.21902 6.97394 2.31262 0.83940 2.32290 7.25763 2.57534 -2.56331 1.50040 0.31424 -0.57183 -1.86295 -0.26911 -1.06278 0.09330 2.50150 2.30977 -2.09049 23.79247 -4.87599 -4.43589 0.49029 -0.32783 8.13449 -1.09056 8.48272 0.35016 117.99103 6.51932 2.16186 0.78468 2.17147 6.78452 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 0.041034 -0.009239 0.030338 0.014255 -0.000190 -0.001101 -0.007468 0.000795 -0.000041 -0.000615 0.000112 -0.043461 0.097467 -0.003463 -0.005023 -0.027336 -0.006362 0.000177 0.018087 0.006446 0.062019 0.218441 -0.003048 -0.002600 0.000763 0.005043 0.006127 0.014883 -0.003849 0.014846 0.011118 -0.002228 -0.002808 0.002414 -0.000881 -0.000628 -0.000808 -0.001650 -0.015366 0.015068 0.003016 -0.008700 0.000148 0.069428 -0.003217 0.017269 -0.009236 -0.001205 0.024298 0.009657 0.005281 0.000902 -0.002501 0.000134 -0.055916 0.013088 -0.045185 -0.025372 0.002418 0.003909 0.005053 0.000086 0.000669 0.001423 0.001538 0.058827 -0.112535 0.000447 0.013723 0.027188 -0.063066 0.003039 -0.035355 0.002790 -0.060814 -0.242739 -0.006609 -0.002681 -0.001665 -0.002542 -0.006261 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 -0.080652 0.020616 -0.068111 -0.037472 0.001066 -0.001851 0.023084 0.001005 0.000697 0.000923 0.000645 0.094302 -0.165941 -0.005748 -0.011030 0.042860 0.002806 -0.021247 -0.004736 -0.020675 0.016765 -0.452763 0.005770 -0.000515 0.000203 0.001266 0.008346 0.008244 -0.001859 0.004240 0.001722 -0.001066 -0.003899 0.001270 0.001707 0.001394 0.001344 0.002273 -0.009994 0.006320 0.006210 0.000690 -0.001055 0.009700 -0.002639 0.008401 -0.001432 0.023687 0.033983 0.000953 -0.000038 0.000439 0.001339 0.002740 -0.007867 0.001028 -0.006042 -0.006126 0.000902 -0.003629 0.003586 0.001400 0.001352 0.002550 0.000226 0.005063 -0.003163 0.016566 -0.008952 0.000482 0.010346 -0.003885 0.003966 -0.004275 0.008571 -0.048623 0.002433 0.000636 0.000246 0.000222 0.002061 0.0824 0.1997 0.9764 0.6451 0.7361 -0.205 0.7596 -0.6468 0.0682 -0.0568 -0.0536 0.1104 -7.626 -7.194 14.82 -2.721 -2.567 5.288 -2.544 -2.4 4.943 1 C 13 0.7509 -0.6584 0.0511 0.1934 0.2933 0.9363 0.6315 0.6932 -0.3475 -0.0274 0.013 0.0144 -3.682 1.748 1.934 -1.314 0.624 0.69 -1.228 0.583 0.645 2 C 13 0.472 0.5804 0.6636 -0.4721 -0.4693 0.7462 0.7445 -0.6655 0.0525 -0.0475 -0.0441 0.0915 -6.368 -5.913 12.281 -2.272 -2.11 4.382 -2.124 -1.972 4.097 3 C 13 0.4144 0.5081 0.755 -0.5596 -0.512 0.6517 0.7177 -0.6926 0.0721 -0.0285 -0.022 0.0506 -1.101 -0.85 1.951 -0.393 -0.303 0.696 -0.367 -0.284 0.651 4 N 14 -0.423 0.8764 -0.2301 0.8567 0.4695 0.2137 -0.2954 0.1067 0.9494 -0.003 1.0E-4 0.0029 -1.589 0.068 1.521 -0.567 0.024 0.543 -0.53 0.023 0.507 5 H 1 0.5546 0.7011 0.4482 0.7396 -0.6622 0.1206 -0.3813 -0.2646 0.8858 -0.0066 -1.0E-4 0.0067 -3.517 -0.042 3.56 -1.255 -0.015 1.27 -1.173 -0.014 1.187 6 H 1 0.775 -0.6307 0.0409 -0.1632 -0.1372 0.977 0.6105 0.7638 0.2093 -0.0262 0.0043 0.0218 -3.512 0.582 2.931 -1.253 0.208 1.046 -1.172 0.194 0.978 7 Br 79 0.1226 0.7584 -0.6401 0.7217 -0.5109 -0.4671 0.6813 0.4047 0.61 -0.0019 -0.001 0.0029 -0.255 -0.137 0.392 -0.091 -0.049 0.14 -0.085 -0.046 0.131 8 C 13 0.2183 0.7609 -0.611 0.8225 -0.4804 -0.3044 0.5251 0.4361 0.7308 -0.0015 -0.001 0.0025 -0.807 -0.514 1.322 -0.288 -0.184 0.472 -0.269 -0.172 0.441 9 H 1 -0.0266 0.8409 -0.5406 0.9352 -0.1701 -0.3105 0.353 0.5139 0.7819 -0.0025 -0.0012 0.0037 -1.322 -0.656 1.977 -0.472 -0.234 0.706 -0.441 -0.219 0.66 10 H 1 -0.5586 0.7705 0.3071 0.5776 0.627 -0.5227 0.5953 0.1145 0.7953 -0.002 -0.0012 0.0033 -1.082 -0.664 1.746 -0.386 -0.237 0.623 -0.361 -0.222 0.582 11 H 1 0.7566 -0.6512 0.0589 0.1798 0.2939 0.9388 0.6286 0.6997 -0.3395 -0.1254 0.0585 0.0669 -4.836 2.256 2.58 -1.726 0.805 0.921 -1.613 0.753 0.861 12 N 14 0.5561 0.6962 -0.454 0.2654 0.3689 0.8908 0.7876 -0.6159 0.0204 -0.1154 -0.112 0.2274 -19.763 -19.17 38.932 -7.052 -6.84 13.892 -6.592 -6.394 12.986 13 B 11 -0.4694 -0.5998 0.6481 0.883 -0.3188 0.3445 -0.0 0.7339 0.6792 -0.0194 0.001 0.0183 -10.341 0.552 9.789 -3.69 0.197 3.493 -3.45 0.184 3.265 14 H 1 0.592 0.781 0.1991 0.7764 -0.4863 -0.4009 0.2163 -0.3919 0.8942 -0.0193 0.0015 0.0178 -10.32 0.816 9.504 -3.683 0.291 3.391 -3.442 0.272 3.17 15 H 1 0.8078 -0.5893 0.0132 0.0217 0.0521 0.9984 0.589 0.8062 -0.0549 -0.0586 0.0272 0.0314 -6.301 2.923 3.378 -2.248 1.043 1.205 -2.102 0.975 1.127 16 I 127 -0.1584 -0.0723 0.9847 0.9863 -0.0586 0.1543 0.0466 0.9957 0.0806 -0.0654 -0.005 0.0704 -8.774 -0.672 9.447 -3.131 -0.24 3.371 -2.927 -0.224 3.151 17 C 13 0.6663 0.7257 0.1716 -0.1479 -0.0969 0.9842 0.7309 -0.6812 0.0427 -0.0236 0.0038 0.0198 -3.173 0.512 2.66 -1.132 0.183 0.949 -1.058 0.171 0.887 18 C 13 -0.1573 -0.0856 0.9838 0.612 0.7734 0.1651 0.775 -0.6281 0.0693 -0.037 0.0144 0.0227 -4.971 1.928 3.043 -1.774 0.688 1.086 -1.658 0.643 1.015 19 C 13 0.5572 0.8151 0.1587 -0.1486 -0.0901 0.9848 0.817 -0.5723 0.0709 -0.0242 0.0034 0.0208 -3.248 0.456 2.792 -1.159 0.163 0.996 -1.083 0.152 0.931 20 C 13 -0.1708 -0.0861 0.9815 -0.2549 0.9661 0.0404 0.9518 0.2433 0.1869 -0.0657 -0.0053 0.071 -8.815 -0.707 9.522 -3.145 -0.252 3.398 -2.94 -0.236 3.176 21 C 13 0.6121 0.7733 0.1652 -0.1567 -0.0862 0.9839 0.7751 -0.6281 0.0684 -0.3444 -0.2439 0.5883 -46.22 -32.728 78.949 -16.493 -11.678 28.171 -15.417 -10.917 26.334 22 C 13 -0.0563 -0.1254 0.9905 0.9324 -0.3614 0.0072 0.3571 0.9239 0.1373 -0.007 -0.0053 0.0122 -3.72 -2.816 6.535 -1.327 -1.005 2.332 -1.241 -0.939 2.18 23 H 1 -0.0293 -0.0809 0.9963 0.9975 0.0622 0.0344 -0.0647 0.9948 0.0789 -0.0027 -0.0026 0.0054 -1.458 -1.405 2.863 -0.52 -0.501 1.021 -0.486 -0.469 0.955 24 H 1 -0.1648 -0.0783 0.9832 0.7601 -0.6454 0.076 0.6286 0.7599 0.1659 -0.0018 6.0E-4 0.0011 -0.938 0.339 0.599 -0.335 0.121 0.214 -0.313 0.113 0.2 25 H 1 -0.157 -0.073 0.9849 -0.1688 0.9846 0.0461 0.9731 0.159 0.1669 -0.0028 -0.0027 0.0055 -1.479 -1.445 2.924 -0.528 -0.515 1.043 -0.493 -0.482 0.975 26 H 1 PT3839.300S 2024-09-11T00:41:22.000 -483.16491 -62.71310 -56.50449 -56.50060 -56.50056 -14.56998 -14.55180 -10.38531 -10.38052 -10.37685 -10.31392 -10.29327 -10.27984 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0.39457 0.39667 0.40352 0.41104 0.41992 0.42570 0.43009 0.43496 0.44263 0.44637 0.45133 0.45636 0.46311 0.46674 0.47791 0.48135 0.48985 0.49227 0.49805 0.50153 0.50305 0.50627 0.51375 0.51934 0.52446 0.53682 0.53882 0.54395 0.54988 0.56008 0.56258 0.56942 0.57413 0.57767 0.58117 0.58490 0.59108 0.60465 0.61395 0.61539 0.62251 0.62953 0.63568 0.64677 0.65552 0.67163 0.67962 0.68981 0.69841 0.70814 0.71857 0.72683 0.73116 0.73738 0.74500 0.75206 0.76029 0.76203 0.77490 0.77857 0.78365 0.79565 0.80082 0.81161 0.82264 0.82716 0.83083 0.84551 0.85556 0.86986 0.87690 0.88157 0.89234 0.90575 0.90907 0.92257 0.93143 0.93509 0.94006 0.96019 0.96901 0.97738 0.98237 0.99430 0.99779 1.00029 1.00126 1.01155 1.01837 1.03051 1.03290 1.04010 1.04345 1.05148 1.05778 1.05980 1.07359 1.07625 1.08254 1.09115 1.09862 1.10012 1.11358 1.11935 1.12379 1.13803 1.15706 1.16549 1.16612 1.16788 1.17952 1.18426 1.18721 1.20407 1.21277 1.21782 1.23179 1.24435 1.26397 1.27734 1.28219 1.29210 1.29245 1.30665 1.31238 1.32242 1.33073 1.33773 1.34565 1.34774 1.35656 1.36924 1.37632 1.38295 1.38353 1.38410 1.39809 1.40041 1.40438 1.41206 1.42034 1.42552 1.43623 1.44192 1.44986 1.45365 1.45393 1.46290 1.46901 1.47630 1.48204 1.49144 1.50363 1.51376 1.52174 1.52970 1.54016 1.54839 1.54910 1.55555 1.56552 1.57197 1.57426 1.57687 1.58153 1.59007 1.59383 1.60661 1.61759 1.61919 1.62831 1.64162 1.65346 1.66327 1.66449 1.66905 1.68050 1.68553 1.68882 1.69146 1.70068 1.70650 1.72055 1.73218 1.75080 1.77067 1.78299 1.78494 1.78917 1.79477 1.80059 1.81165 1.81823 1.83382 1.83905 1.84900 1.86334 1.88807 1.90943 1.93126 1.93894 1.94788 1.96430 1.98163 1.98750 2.00248 2.00649 2.02500 2.03967 2.04426 2.06074 2.06775 2.08305 2.09258 2.10324 2.10839 2.12027 2.14330 2.16302 2.17265 2.17827 2.19844 2.20886 2.21802 2.25751 2.26552 2.27756 2.29809 2.30414 2.33829 2.36719 2.37876 2.38428 2.38970 2.40546 2.41843 2.42528 2.42766 2.43870 2.45655 2.46636 2.50626 2.51410 2.53891 2.54626 2.55845 2.57792 2.59066 2.59612 2.65470 2.69534 2.69800 2.70332 2.71002 2.72313 2.73715 2.74302 2.75397 2.76993 2.77786 2.79715 2.80098 2.81066 2.82442 2.83188 2.84004 2.86531 2.86795 2.87431 2.88062 2.88703 2.90431 2.91624 2.91927 2.92648 2.95488 2.97462 2.99545 2.99937 3.00100 3.00689 3.01553 3.03113 3.04287 3.04503 3.05420 3.05853 3.08551 3.08723 3.10869 3.12050 3.12591 3.13296 3.13486 3.13675 3.14337 3.14485 3.15548 3.16823 3.17690 3.18150 3.18342 3.19526 3.20250 3.20484 3.21499 3.22109 3.22850 3.23095 3.25272 3.25716 3.26503 3.26722 3.27336 3.28170 3.28627 3.29969 3.30804 3.31476 3.32152 3.32792 3.33626 3.34646 3.35468 3.38135 3.40093 3.40851 3.41481 3.41778 3.42070 3.44769 3.45729 3.46198 3.46901 3.47177 3.48067 3.49000 3.49840 3.51386 3.52393 3.52873 3.53973 3.56199 3.57280 3.57851 3.58099 3.59137 3.59344 3.59584 3.62363 3.62526 3.63356 3.64605 3.66271 3.66916 3.67169 3.67781 3.68394 3.68626 3.70233 3.73073 3.74508 3.75203 3.76936 3.77912 3.78488 3.81193 3.83838 3.85189 3.85653 3.86124 3.86254 3.88102 3.89747 3.90261 3.90771 3.91203 3.91660 3.92314 3.93367 3.93748 3.93995 3.97731 3.98003 3.98228 3.98346 3.98725 3.99138 3.99903 4.00710 4.01992 4.05094 4.06657 4.08750 4.09323 4.10299 4.11082 4.12024 4.13266 4.15220 4.16249 4.17899 4.18113 4.19618 4.19753 4.19882 4.20766 4.24737 4.25216 4.26237 4.26434 4.27496 4.28118 4.28286 4.29142 4.29283 4.31267 4.33975 4.34136 4.34440 4.36507 4.37067 4.37258 4.38846 4.39556 4.39666 4.40219 4.41056 4.42218 4.43362 4.43514 4.44919 4.46253 4.48932 4.50097 4.51997 4.56602 4.56744 4.58273 4.63599 4.64204 4.64632 4.67260 4.69064 4.70507 4.71359 4.72270 4.72424 4.73508 4.74110 4.75193 4.76662 4.78246 4.79842 4.81591 4.82284 4.82618 4.84597 4.85134 4.86092 4.87164 4.87670 4.91834 4.93393 4.93716 4.94011 4.94865 4.96094 4.97623 5.00463 5.02302 5.04088 5.05331 5.06923 5.07563 5.10584 5.15162 5.15776 5.17677 5.19469 5.23171 5.25619 5.25949 5.29377 5.30417 5.32503 5.33776 5.34986 5.40653 5.41001 5.41285 5.43387 5.44136 5.46138 5.47364 5.50253 5.50916 5.51655 5.54420 5.60934 5.62414 5.67746 5.69838 5.70244 5.73103 5.73284 5.73841 5.76148 5.78403 5.81460 5.92763 5.98950 6.01178 6.10656 6.20834 6.22563 6.22766 6.65304 6.70732 6.88577 7.18007 7.89493 15.78847 22.43189 22.80354 22.96590 23.18411 23.27270 23.31075 23.31989 23.49266 23.69257 24.01176 32.69842 32.94323 34.84890 34.91689 35.18281 43.26601 119.84956 -483.16491 -62.71310 -56.50449 -56.50060 -56.50057 -14.56958 -14.55301 -10.38439 -10.37935 -10.37722 -10.31400 -10.28431 -10.27924 -10.27876 -10.27701 -10.27631 -10.27624 -8.85421 -6.91776 -6.84531 -6.67649 -6.66389 -6.66382 -4.93743 -4.92599 -4.92591 -2.78034 -2.77653 -2.77646 -2.76629 -2.76629 -1.97095 -1.96836 -1.96821 -1.95855 -1.95854 -1.22943 -1.00174 -0.97985 -0.93928 -0.90111 -0.85580 -0.83065 -0.82271 -0.75792 -0.74288 -0.72187 -0.71610 -0.68161 -0.66197 -0.61397 -0.61166 -0.59474 -0.58531 -0.53805 -0.52924 -0.52473 -0.51906 -0.51834 -0.50649 -0.49247 -0.47574 -0.45962 -0.45058 -0.44522 -0.41805 -0.41212 -0.40956 -0.40532 -0.36032 -0.34671 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2024-09-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-3394.5932569 S2=0.787085 S2-1=0. S2A=0.75066 RMSD=3.413e-09 Dipole=-2.2884249,0.3147069,1.0152235 Quadrupole=1.491967,-4.8531533,3.3611863,2.729844,-2.4737336,-4.0197408 PG=C01 [X(C10H12B1Br1I1N2)] 0 -2.4031421896 -0.6564473378 -0.4874757673 0 -3.14943996 0.1385336221 0.4052353876 0 -2.8549998997 -0.3120194531 1.6808850797 0 -1.9907296067 -1.3280691605 1.5354075253 0 -1.5071030235 -1.877825387 2.2368834731 0 -3.2038058705 0.016362145 2.6555520025 0 -4.3043242133 1.5303092721 -0.0375252328 0 -2.2852231956 -0.5867612387 -1.9651940249 0 -2.9389673814 0.2010628994 -2.358072688 0 -1.2429816795 -0.3676471911 -2.2443345187 0 -2.5576543349 -1.5472796742 -2.4251855659 0 -1.7088290016 -1.5450705932 0.2440192171 0 -0.6324186729 -2.5433358481 -0.1652151848 0 -0.4327281109 -3.3423070328 0.7227519786 0 -0.7430393061 -2.9065085011 -1.3085648674 0 1.4301164473 -1.0852803579 -0.1636200749 0 3.063308377 1.7861029808 -0.1644980166 0 4.1481272273 2.6628918717 -0.0709703041 0 5.4300271952 2.1692571144 0.173872141 0 5.6313379053 0.7968753999 0.3257765706 0 4.5523162707 -0.0872405804 0.2338636136 0 3.2844646641 0.4238609088 -0.0107405337 0 2.0581061693 2.1708328186 -0.3571948423 0 3.9895269049 3.7378909292 -0.1910982856 0 6.2757926884 2.8568340394 0.245989429 0 6.635444866 0.4091438088 0.5167960206 0 4.7087227305 -1.1627664544 0.3519974684