Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 23-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP UwB97XD def2SVP FTS #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput nosymm 238.03909999999996 0 2 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9621,-.043,-.105;2.3086,.8645,.6317;2.1531,1.8248,.1374;3.0392,.1382,-1.5539;2.9066,-.8457,-2.018;2.185,.7468,-1.8647;3.4184,-1.3215,.4418;3.8249,-1.1518,1.449;4.2695,-1.6404,-.177;2.3719,.8569,2.1229;3.4027,1.0803,2.4524;1.7102,1.6374,2.5224;2.0703,-.1047,2.5621;4.3563,.7648,-1.987;4.3747,.874,-3.0857;4.4745,1.7742,-1.5507;5.2125,.1532,-1.6871;2.3313,-2.3899,.4593;1.9456,-2.573,-.5509;2.7424,-3.3278,.8579;1.4955,-2.0833,1.1044;-4.3538,-1.4326,-.6253;-5.2751,-.377,-.4389;-4.8337,.9166,-.0445;-3.4671,1.1489,.154;-2.5706,.0855,-.0367;-2.986,-1.1974,-.4273;-4.6947,-2.4323,-.9319;-6.3417,-.5554,-.5937;-5.5529,1.7373,.107;-3.1156,2.1492,.4607;-2.2556,-2.0282,-.5686;-.218,.4778,.2844; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=TS_XAT.log chk=TS_XAT.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt=(ts,noeigentest 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 79 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 23 23 24 24 25 25 26 26 27 2 4 7 3 10 33 33 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 27 28 24 29 25 30 26 31 27 33 32 1.3392 1.4622 1.4635 1.0912 1.4925 2.5794 2.7309 1.0959 1.0939 1.5215 1.0993 1.0996 1.5242 1.105 1.0985 1.0993 1.1043 1.106 1.0941 1.0968 1.0989 1.0995 1.4135 1.4019 1.0998 1.4226 1.0925 1.4003 1.1016 1.4039 1.1037 1.4039 2.4067 1.1152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 4 1 1 1 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 23 23 27 22 22 24 23 23 25 24 24 26 25 25 27 22 22 26 3 1 1 1 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 2 2 33 33 26 26 19 19 -1 -2 179.2951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6777 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 33 33 33 1 1 10 10 26 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 27 27 28 28 23 23 28 28 22 22 29 29 23 23 30 30 24 24 31 31 25 25 33 33 25 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 26 26 26 26 33 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 33 33 3 10 33 3 10 33 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 11 12 13 25 27 25 27 2 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 24 29 24 29 26 32 26 32 25 30 25 30 26 31 26 31 27 33 27 33 22 32 22 32 3 3 -18.4297 -170.3027 75.3619 171.7877 19.9147 -94.4207 -139.7203 -25.0725 98.2199 30.5771 145.2248 -91.4828 -40.9846 -154.7685 83.1987 149.0774 35.2935 -86.7393 65.5966 -175.9935 -55.3481 -85.4878 32.9221 153.5676 -176.308 -57.8981 62.7473 -154.8648 24.3458 77.2226 -103.5668 179.2814 179.4759 -61.9284 59.2706 59.226 177.8217 -60.9793 -59.1868 59.4089 -179.3921 58.4733 178.7126 -62.2181 -178.6399 -58.4006 60.6687 -61.1319 59.1074 178.1766 -0.4443 179.9025 -179.8992 0.4476 0.5126 179.7217 179.9746 -0.8163 0.3853 -179.5989 -179.9604 0.0554 -0.3949 -179.9593 179.5895 0.0251 0.4902 179.5157 -179.9515 -0.926 -0.55 -179.7448 -179.58 1.2253 -40.7701 138.2984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 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. Berny optimization. saddle point Step number 13 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03919 0.00026 0.00151 0.00178 0.00260 0.00267 0.00301 0.00421 0.00642 0.00705 0.01046 0.01172 0.01528 0.01657 0.01808 0.01816 0.01971 0.02381 0.02446 0.02644 0.02939 0.03007 0.03952 0.04162 0.04289 0.04301 0.04316 0.04365 0.04385 0.04408 0.04599 0.04907 0.04942 0.05150 0.07927 0.08236 0.08477 0.09390 0.10449 0.10764 0.11053 0.11971 0.11976 0.12098 0.12138 0.12189 0.12284 0.12455 0.13453 0.13635 0.14130 0.14436 0.15808 0.16109 0.16270 0.16467 0.18377 0.18963 0.21605 0.22853 0.24530 0.25419 0.26325 0.30281 0.30946 0.31930 0.33035 0.33415 0.33815 0.33885 0.34035 0.34353 0.34523 0.34647 0.34855 0.34882 0.34900 0.34939 0.35100 0.35231 0.35279 0.35287 0.35700 0.35884 0.36354 0.37150 0.37903 0.38550 0.41144 0.44368 0.46396 0.49995 0.54236 1.900771207e-13 0.00000000e+00 Linear search 1 2 0.00026562 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.51229 2.76196 2.75882 2.06283 2.82257 4.87445 5.15670 2.07958 2.07813 2.87549 2.07541 2.07800 2.88084 2.08661 2.07070 2.07522 2.07731 2.07852 2.07896 2.07884 2.07710 2.07707 2.64028 2.64615 2.06653 2.64021 2.06450 2.64628 2.06652 2.62188 2.06801 2.62189 4.54798 2.06825 2.08226 2.14320 2.04484 1.99971 2.12790 1.88320 2.05039 1.74100 1.88423 1.88432 1.96332 1.85826 1.93124 1.93833 1.90151 1.86811 1.97505 1.85446 1.93229 1.92743 1.90924 1.91597 1.96527 1.89180 1.88821 1.89179 1.92024 1.93299 1.94158 1.89044 1.88581 1.89129 1.94019 1.91482 1.93902 1.88791 1.88308 1.89747 2.09633 2.09366 2.09319 2.09559 2.09378 2.09382 2.09636 2.09371 2.09311 2.07367 2.09849 2.11102 2.13069 2.08165 2.07084 2.07373 2.09884 2.11061 2.75317 3.12762 3.12278 -0.31792 -2.97015 1.31880 3.00043 0.34820 -1.64604 -2.43323 -0.43075 1.71410 0.54146 2.54394 -1.59439 -0.70757 -2.70595 1.44991 2.60723 0.60884 -1.51848 1.13416 -3.07526 -0.96594 -1.50467 0.56909 2.67841 -3.08387 -1.01011 1.09921 -2.36978 0.77888 1.67957 -1.45496 -3.13463 3.12691 -1.06682 1.03774 1.01782 3.10728 -1.07135 -1.04203 1.04742 -3.13121 1.02414 3.11150 -1.07315 -3.11858 -1.03122 1.06732 -1.06959 1.01777 3.11631 0.00022 -3.14148 -3.14152 -0.00005 -0.00039 3.14151 3.14136 0.00007 -0.00021 -3.14154 3.14150 0.00017 0.00035 -3.14140 -3.14150 -0.00007 -0.00053 -3.14092 3.14122 0.00083 0.00055 -3.14135 3.14095 -0.00096 -0.35808 2.78468 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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2.12790 1.88320 2.05039 1.74100 1.88423 1.88432 1.96332 1.85826 1.93124 1.93833 1.90151 1.86811 1.97505 1.85446 1.93229 1.92743 1.90924 1.91597 1.96528 1.89180 1.88821 1.89179 1.92024 1.93300 1.94158 1.89044 1.88581 1.89129 1.94019 1.91481 1.93902 1.88791 1.88308 1.89747 2.09633 2.09366 2.09319 2.09559 2.09378 2.09382 2.09636 2.09371 2.09312 2.07367 2.09849 2.11102 2.13069 2.08165 2.07084 2.07373 2.09884 2.11061 2.75316 3.12760 3.12281 -0.31790 -2.97012 1.31883 3.00043 0.34821 -1.64603 -2.43336 -0.43088 1.71398 0.54135 2.54384 -1.59449 -0.70745 -2.70584 1.45002 2.60732 0.60893 -1.51839 1.13413 -3.07529 -0.96598 -1.50469 0.56907 2.67838 -3.08390 -1.01014 1.09918 -2.36938 0.77922 1.67995 -1.45464 -3.13472 3.12692 -1.06681 1.03774 1.01783 3.10729 -1.07135 -1.04203 1.04743 -3.13120 1.02413 3.11149 -1.07315 -3.11859 -1.03123 1.06731 -1.06960 1.01776 3.11630 0.00023 -3.14148 -3.14152 -0.00005 -0.00039 3.14151 3.14136 0.00008 -0.00021 -3.14154 3.14150 0.00017 0.00035 -3.14140 -3.14150 -0.00007 -0.00053 -3.14096 3.14122 0.00079 0.00055 -3.14135 3.14098 -0.00092 -0.35778 2.78493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001433 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.536078e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 23 23 24 24 25 25 26 26 27 2 4 7 3 10 33 33 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 27 28 24 29 25 30 26 31 27 33 32 1.3294 1.4616 1.4599 1.0916 1.4936 2.5794 2.7288 1.1005 1.0997 1.5216 1.0983 1.0996 1.5245 1.1042 1.0958 1.0982 1.0993 1.0999 1.1001 1.1001 1.0992 1.0991 1.3972 1.4003 1.0936 1.3971 1.0925 1.4003 1.0936 1.3874 1.0943 1.3874 2.4067 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 4 1 1 1 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 23 23 27 22 22 24 23 23 25 24 24 26 25 25 27 22 22 26 3 1 1 1 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 33 4 7 7 3 10 33 10 33 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 27 28 28 24 29 29 25 30 30 26 31 31 27 33 33 26 32 32 26 119.3048 122.7964 117.1609 114.575 121.9194 107.8992 117.4788 99.7521 107.9585 107.9635 112.4899 106.4707 110.652 111.0579 108.9484 107.0349 113.1622 106.2527 110.7122 110.4336 109.3912 109.7771 112.6017 108.3922 108.1866 108.3917 110.0215 110.7524 111.2446 108.3141 108.0492 108.3632 111.1645 109.7108 111.0976 108.1693 107.8925 108.717 120.1109 119.958 119.9311 120.0683 119.9646 119.9671 120.1124 119.961 119.9266 118.8126 120.2347 120.9528 122.0796 119.27 118.6504 118.8162 120.2549 120.9289 157.7451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 2 33 26 19 -1 179.1992 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 33 33 33 1 1 10 10 26 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 27 27 28 28 23 23 28 28 22 22 29 29 23 23 30 30 24 24 31 31 25 25 33 33 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 26 26 26 26 33 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 33 3 10 33 3 10 33 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 11 12 13 25 27 25 27 2 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 24 29 24 29 26 32 26 32 25 30 25 30 26 31 26 31 27 33 27 33 22 32 22 32 3 -18.2155 -170.1771 75.5617 171.9118 19.9503 -94.311 -139.4139 -24.6801 98.211 31.0233 145.7572 -91.3518 -40.5405 -155.0397 83.0738 149.3833 34.8841 -87.0023 64.9827 -176.1996 -55.3445 -86.2113 32.6065 153.4615 -176.6929 -57.8751 62.9799 -135.7782 44.6268 96.2321 -83.3629 -179.6009 179.1588 -61.1242 59.4579 58.317 178.034 -61.3839 -59.7041 60.0129 -179.4051 58.6788 178.276 -61.4867 -178.6816 -59.0844 61.1529 -61.2831 58.3141 178.5513 0.0128 -179.9938 -179.996 -0.0026 -0.0222 179.9954 179.9867 0.0042 -0.0118 -179.9968 179.9948 0.0098 0.0202 -179.9888 -179.9948 -0.0038 -0.0305 -179.9615 179.9785 0.0475 0.0315 -179.9861 179.9629 -0.0547 -20.5162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0219063100 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9621,-.043,-.105;2.3086,.8645,.6317;2.1531,1.8248,.1374;3.0392,.1382,-1.5539;2.9065,-.8457,-2.018;2.185,.7468,-1.8647;3.4184,-1.3215,.4418;3.8249,-1.1518,1.449;4.2695,-1.6404,-.177;2.3719,.8569,2.1229;3.4027,1.0803,2.4524;1.7102,1.6374,2.5224;2.0703,-.1047,2.5621;4.3563,.7648,-1.987;4.3747,.874,-3.0857;4.4745,1.7742,-1.5507;5.2125,.1532,-1.6871;2.3313,-2.3899,.4593;1.9456,-2.573,-.5509;2.7424,-3.3278,.8579;1.4955,-2.0833,1.1044;-4.3538,-1.4326,-.6253;-5.2751,-.3769,-.4389;-4.8337,.9167,-.0445;-3.4671,1.1489,.154;-2.5706,.0855,-.0367;-2.986,-1.1974,-.4273;-4.6947,-2.4323,-.9319;-6.3417,-.5554,-.5937;-5.5529,1.7373,.107;-3.1156,2.1492,.4607;-2.2556,-2.0282,-.5686;-.2179,.4778,.2844; 0.000000 1.339189 0.000000 2.049894 1.091225 0.000000 1.462196 2.416228 2.547597 0.000000 2.075314 3.209876 3.513534 1.095907 0.000000 2.079483 2.502262 2.274092 1.093904 1.755020 0.000000 1.463478 2.458908 3.404845 2.501496 2.557210 3.334565 0.000000 2.094924 2.651877 3.657239 3.361355 3.599623 4.156266 1.099288 0.000000 2.065431 3.282308 4.072546 2.563745 2.424559 3.590550 1.099575 1.755079 0.000000 2.474229 1.492520 2.219649 3.805328 4.509078 3.993490 2.943917 2.569113 3.889353 0.000000 2.827752 2.135052 2.734053 4.131560 4.892844 4.497911 3.132277 2.483382 3.881636 1.105036 0.000000 3.360758 2.128448 2.433017 4.542054 5.311568 4.501735 4.000272 3.661162 4.957944 1.098488 1.783244 0.000000 2.812939 2.173090 3.099809 4.235452 4.714433 4.509406 2.791698 2.326847 3.833765 1.099318 1.786500 1.779382 0.000000 2.477552 3.325788 3.238975 1.521514 2.167105 2.174797 3.336427 3.970114 3.011403 4.564835 4.551592 5.300790 5.164906 0.000000 3.423605 4.253037 4.028401 2.161383 2.500577 2.510319 4.263665 4.997001 3.846315 5.580432 5.626527 6.255684 6.177872 1.104289 0.000000 2.771231 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1.1059507 0.2080338 0.2023167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 316 316 316 316 316 MxSgAt= 33 MxSgA2= 33. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 316 314 315 315 316 MxSgAt= 33 MxSgA2= 33. 1 0.7916 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 9982 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 1.50D-01 1.13D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 1.98D-02 3.31D-02. 96 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 5.80D-04 4.09D-03. 96 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 9.36D-06 7.77D-04. 96 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 1.70D-07 8.91D-05. 96 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 1.57D-09 5.28D-06. 95 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 1.41D-11 5.44D-07. 51 vectors produced by pass 7 Test12= 3.23D-14 1.00D-09 XBig12= 1.05D-13 2.76D-08. 11 vectors produced by pass 8 Test12= 3.23D-14 1.00D-09 XBig12= 8.36D-16 2.31D-09. 2 vectors produced by pass 9 Test12= 3.23D-14 1.00D-09 XBig12= 2.97D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 735 with 102 vectors. 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3 H 1 -0.5139 0.8533 -0.0883 0.8083 0.5161 0.2832 -0.2873 -0.0741 0.955 -0.0035 -0.0023 0.0058 -0.465 -0.308 0.774 -0.166 -0.11 0.276 -0.155 -0.103 0.258 4 C 13 0.0888 0.9316 -0.3524 0.9855 -0.0309 0.1667 -0.1444 0.3621 0.9209 -0.0034 -0.0018 0.0053 -1.837 -0.975 2.812 -0.655 -0.348 1.004 -0.613 -0.325 0.938 5 H 1 0.1212 0.9676 0.2215 0.9925 -0.1149 -0.0411 0.0143 -0.2249 0.9743 -0.0037 -0.0013 0.0051 -1.986 -0.709 2.695 -0.709 -0.253 0.962 -0.663 -0.236 0.899 6 H 1 0.1679 0.4027 0.8998 0.9322 0.232 -0.2778 -0.3206 0.8854 -0.3365 -0.0043 -0.0018 0.0061 -0.575 -0.241 0.817 -0.205 -0.086 0.291 -0.192 -0.081 0.272 7 C 13 0.4312 0.7882 0.439 0.7409 -0.0317 -0.6708 -0.5149 0.6146 -0.5977 -0.0031 -0.0022 0.0053 -1.643 -1.166 2.808 -0.586 -0.416 1.002 -0.548 -0.389 0.937 8 H 1 -0.0667 -0.1051 0.9922 0.7698 0.6272 0.1182 -0.6348 0.7717 0.039 -0.0032 -0.0027 0.0059 -1.706 -1.416 3.122 -0.609 -0.505 1.114 -0.569 -0.472 1.041 9 H 1 -0.4023 0.911 0.0906 0.8382 0.4063 -0.3638 0.3683 0.0704 0.927 -0.0061 -0.0054 0.0115 -0.815 -0.728 1.544 -0.291 -0.26 0.551 -0.272 -0.243 0.515 10 C 13 -0.1339 0.9823 -0.131 0.8075 0.0315 -0.589 0.5744 0.1847 0.7975 -0.0032 -9.0E-4 0.0041 -1.706 -0.497 2.204 -0.609 -0.178 0.786 -0.569 -0.166 0.735 11 H 1 -0.0607 0.9051 -0.4209 0.997 0.075 0.0175 -0.0474 0.4186 0.9069 -0.0039 -0.0013 0.0053 -2.098 -0.707 2.805 -0.749 -0.252 1.001 -0.7 -0.236 0.936 12 H 1 -0.1028 0.9258 0.3638 0.9909 0.1271 -0.0434 0.0864 -0.3561 0.9305 -0.0034 -0.0017 0.0051 -1.825 -0.885 2.71 -0.651 -0.316 0.967 -0.609 -0.295 0.904 13 H 1 -0.6173 0.7484 -0.2425 0.2421 0.474 0.8466 0.7486 0.4639 -0.4738 -0.006 -0.0055 0.0116 -0.808 -0.745 1.552 -0.288 -0.266 0.554 -0.269 -0.248 0.518 14 C 13 -0.2806 0.9584 0.052 0.8506 0.2232 0.4762 -0.4448 -0.1778 0.8778 -0.0015 -9.0E-4 0.0024 -0.792 -0.48 1.272 -0.283 -0.171 0.454 -0.264 -0.16 0.424 15 H 1 0.7252 -0.2261 0.6504 -0.2367 0.8052 0.5438 0.6466 0.5483 -0.5304 -0.0021 -0.0013 0.0034 -1.14 -0.695 1.835 -0.407 -0.248 0.655 -0.38 -0.232 0.612 16 H 1 0.2056 0.9272 0.3132 0.428 -0.373 0.8232 0.8801 -0.0352 -0.4735 -0.0022 -0.0015 0.0037 -1.188 -0.789 1.977 -0.424 -0.282 0.706 -0.396 -0.263 0.66 17 H 1 0.0226 0.1179 0.9928 0.7835 -0.6189 0.0557 0.621 0.7766 -0.1064 -0.009 -0.0055 0.0145 -1.203 -0.743 1.946 -0.429 -0.265 0.694 -0.401 -0.248 0.649 18 C 13 -0.2697 -0.2713 0.9239 0.9416 -0.275 0.1942 0.2014 0.9224 0.3296 -0.0022 -6.0E-4 0.0028 -1.182 -0.323 1.506 -0.422 -0.115 0.537 -0.394 -0.108 0.502 19 H 1 -0.0628 0.2446 0.9676 0.9622 0.2724 -0.0064 -0.2651 0.9306 -0.2525 -0.002 -8.0E-4 0.0028 -1.063 -0.45 1.513 -0.379 -0.161 0.54 -0.354 -0.15 0.505 20 H 1 0.228 0.2923 0.9288 0.9609 -0.2216 -0.1661 0.1573 0.9303 -0.3314 -0.0031 4.0E-4 0.0027 -1.648 0.227 1.421 -0.588 0.081 0.507 -0.55 0.076 0.474 21 H 1 -0.2867 0.9322 0.2207 -0.0958 -0.2571 0.9616 0.9532 0.2546 0.163 -0.0277 0.0083 0.0194 -3.718 1.112 2.606 -1.327 0.397 0.93 -1.24 0.371 0.869 22 C 13 -0.0987 -0.258 0.9611 -0.1929 0.9525 0.2358 0.9762 0.1621 0.1437 -0.0482 0.0192 0.029 -6.466 2.575 3.891 -2.307 0.919 1.388 -2.157 0.859 1.298 23 C 13 -0.1054 0.962 0.2519 -0.0801 -0.2607 0.9621 0.9912 0.0813 0.1045 -0.0279 0.0087 0.0192 -3.741 1.162 2.579 -1.335 0.415 0.92 -1.248 0.388 0.86 24 C 13 -0.1011 -0.2551 0.9616 0.6894 0.6789 0.2526 0.7173 -0.6885 -0.1073 -0.0753 -0.0019 0.0773 -10.111 -0.258 10.368 -3.608 -0.092 3.7 -3.373 -0.086 3.459 25 C 13 -0.1951 0.9521 0.2356 -0.0997 -0.2582 0.9609 0.9757 0.164 0.1453 -0.3913 -0.265 0.6563 -52.506 -35.564 88.07 -18.736 -12.69 31.426 -17.514 -11.863 29.377 26 C 13 -0.1027 -0.2616 0.9597 0.9154 -0.4024 -0.0117 0.3892 0.8773 0.2808 -0.0765 -0.0017 0.0782 -10.267 -0.231 10.498 -3.663 -0.083 3.746 -3.425 -0.077 3.502 27 C 13 0.8568 -0.5145 -0.0345 -0.1124 -0.2516 0.9613 0.5033 0.8197 0.2734 -0.0035 -0.0032 0.0067 -1.861 -1.703 3.563 -0.664 -0.607 1.272 -0.621 -0.568 1.189 28 H 1 -0.1095 -0.2598 0.9594 0.9758 0.1556 0.1535 -0.1892 0.953 0.2365 -0.0019 1.0E-4 0.0017 -0.995 0.072 0.922 -0.355 0.026 0.329 -0.332 0.024 0.308 29 H 1 0.5994 0.7544 0.2675 -0.0982 -0.2623 0.96 0.7944 -0.6017 -0.0831 -0.0036 -0.0032 0.0067 -1.898 -1.701 3.599 -0.677 -0.607 1.284 -0.633 -0.567 1.2 30 H 1 -0.0586 -0.2367 0.9698 0.8828 0.4413 0.1611 -0.4661 0.8656 0.1831 -0.0077 -0.0068 0.0145 -4.108 -3.622 7.73 -1.466 -1.292 2.758 -1.37 -1.208 2.578 31 H 1 -0.0268 -0.2668 0.9634 0.9948 -0.1015 -4.0E-4 0.0979 0.9584 0.2682 -0.0076 -0.0065 0.0141 -4.053 -3.468 7.521 -1.446 -1.238 2.684 -1.352 -1.157 2.509 32 H 1 3.58664543e+00 -3.26981564e-01 -6.61195751e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 6 6 1 1 1 1 1 35 -0.004683429 0.005577767 0.006341009 0.004054284 -0.007712502 -0.004921566 0.000197843 0.000133730 -0.000267350 0.004032999 -0.001200272 0.004387445 -0.000214723 -0.002500376 -0.001952265 -0.002575752 0.002471823 -0.001202262 0.000919375 0.003124954 -0.001547536 -0.000945616 -0.000358945 -0.000307305 -0.000139458 -0.000970372 -0.000156362 -0.001456083 0.001999944 0.002149882 -0.000308109 -0.000428736 -0.000488391 0.000929620 -0.001136330 -0.000467603 0.000461956 0.000329576 -0.000921294 -0.003461826 0.007590381 -0.004427453 0.000465480 -0.001038024 0.002902424 -0.000443946 -0.003841700 -0.000617194 0.002744910 -0.002326931 0.001072822 0.001654667 0.001513409 0.003849787 -0.001283995 -0.000938613 -0.001318458 0.000296861 -0.000575580 -0.001033663 -0.000661626 0.000114372 -0.001190210 -0.006055359 0.011832089 0.001277164 0.009993405 0.006742046 0.003567659 -0.004007660 -0.016338481 -0.005115489 0.007069099 -0.007417657 -0.000474797 -0.008313901 -0.002469685 -0.002461236 0.008732147 0.003834672 0.003436176 -0.000416221 0.004647123 0.001467573 -0.000116886 -0.000100974 -0.000083998 0.002181518 -0.005529335 -0.001473151 -0.000791607 -0.006276036 -0.001874599 -0.007497731 0.011213762 0.001787271 -0.000360234 0.000034900 0.000062972 0.016338481 0.004101715 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7896 0.7896 0.7896 0.7894 0.7896 0.7896 0.7895 0.7896 0.7896 0.7896 0.7896 open 1 1 1 -3096.76447801631 -3096.76448294283 -0.000004926520 -3096.76448336657 -0.000000423747 -3096.76448338344 -0.000000016868 -3096.76448338417 -0.000000000731 -3096.76448338440 -0.000000000229 -3096.76448338444 -0.000000000035 -3096.76448338444 -0.000000000001 -3096.76448338443 0.000000000009 -3096.76448338 9 0.7896 3.087572097681e+03 -9.743659437073e+03 2.369535084612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145505377 LenY= 3145399311 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. 0.7896 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C H C H H C H H C H H H C H H H C H H H C C C C C C H H H H H Br 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 1 1 1 1 79 0.05691 -0.00001 0.00138 -0.00655 0.00116 0.00078 -0.00691 0.00102 0.00122 0.00074 0.00673 0.00021 0.00247 0.00913 0.00022 -0.00014 0.00001 0.01317 -0.00017 0.00003 -0.00018 0.03705 -0.00810 0.03736 -0.00497 0.54771 -0.00541 0.00134 0.00063 0.00133 0.00617 0.00611 0.89021 18.38902 -0.01104 6.15193 -7.36280 5.17468 3.48252 -7.77231 4.56808 5.46965 0.82759 30.06548 0.96049 11.03687 10.25845 0.98784 -0.61376 0.02343 14.81074 -0.75417 0.12748 -0.82118 41.65560 -9.10159 41.99781 -5.58489 615.72670 -6.07897 5.97581 2.82290 5.96106 27.56257 27.32516 1000.37197 6.56166 -0.00394 2.19516 -2.62723 1.84645 1.24265 -2.77335 1.63000 1.95171 0.29531 10.72811 0.34273 3.93823 3.66047 0.35248 -0.21900 0.00836 5.28484 -0.26911 0.04549 -0.29302 14.86375 -3.24767 14.98586 -1.99283 219.70660 -2.16913 2.13232 1.00728 2.12705 9.83501 9.75030 356.95759 6.13392 -0.00368 2.05206 -2.45597 1.72609 1.16164 -2.59256 1.52375 1.82448 0.27606 10.02876 0.32039 3.68150 3.42185 0.32951 -0.20473 0.00781 4.94033 -0.25156 0.04252 -0.27392 13.89481 -3.03596 14.00896 -1.86292 205.38432 -2.02773 1.99332 0.94162 1.98839 9.19389 9.11469 333.68817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.320816 0.121038 0.002641 -0.001862 -0.001598 -0.001306 -0.001084 -0.000375 0.000775 -0.003297 0.000682 -0.001253 -0.001567 0.003936 -0.000252 0.000313 0.002495 0.002146 -0.000579 -0.000571 0.000407 0.018623 0.024960 0.021202 0.033876 0.617702 0.010370 -0.000442 0.000467 0.002680 -0.003046 -0.006502 -0.288994 -0.120354 -0.036725 0.006117 -0.003008 -0.002597 -0.002929 0.004393 0.000470 0.002272 -0.005922 -0.003044 -0.002710 -0.001923 -0.001668 -0.001238 0.000206 -0.002044 0.006718 0.001941 0.002390 0.002228 -0.024456 0.017180 -0.027059 0.037765 -0.363171 0.062107 0.003728 0.001359 0.000491 0.010832 0.014460 0.135772 -0.200462 -0.084313 -0.008758 0.004870 0.004195 0.004236 -0.003309 -0.000094 -0.003047 0.009219 0.002361 0.003963 0.003490 -0.002268 0.001490 -0.000519 -0.000451 -0.008864 -0.001362 -0.001819 -0.002635 0.005833 -0.042139 0.005857 -0.071641 -0.254532 -0.072477 -0.003286 -0.001826 -0.003171 -0.007787 -0.007958 0.153222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.223595 0.104166 -0.002509 0.000776 -0.000471 -0.000235 -0.002544 -0.002719 -0.004050 0.000300 0.000645 0.000034 -0.000051 0.006397 0.000498 0.001940 -0.000180 0.009658 0.000420 -0.000909 0.000128 0.011252 0.001687 0.003940 -0.039429 0.167177 0.031285 0.004626 -0.000145 -0.004938 -0.008445 0.002689 -0.100579 0.087246 0.027712 0.006593 -0.002365 -0.000993 -0.000135 0.000355 0.001907 -0.000414 0.005680 0.002277 -0.000331 0.000584 -0.005551 -0.001256 -0.001871 -0.002151 -0.000513 0.000623 0.000257 -0.000808 0.001678 0.009823 0.002211 0.016034 0.124773 0.011342 0.000313 0.000326 0.000952 0.000851 0.000127 -0.084020 0.036175 0.018636 -0.008702 -0.001010 0.002385 -0.002391 -0.002747 -0.003005 0.000633 0.000113 0.000680 0.003041 -0.003179 -0.003506 -0.000699 -0.001171 -0.000225 -0.000791 0.001673 -0.000835 -0.001314 0.002205 -0.000941 0.001218 -0.007650 0.025850 0.001575 0.000526 -0.000085 -0.000783 -0.001546 -0.000086 -0.016705 -0.2487 0.2285 0.9412 -0.3251 0.8957 -0.3033 0.9124 0.3815 0.1485 -0.2147 -0.2138 0.4285 -8.282 -8.245 16.526 -2.955 -2.942 5.897 -2.763 -2.75 5.513 1 N 14 0.2364 -0.6721 0.7017 -0.3957 0.593 0.7013 0.8874 0.4435 0.1257 -0.0928 -0.0842 0.177 -12.456 -11.298 23.754 -4.445 -4.031 8.476 -4.155 -3.768 7.923 2 C 13 -0.296 0.3435 0.8913 0.8285 0.5567 0.0606 -0.4754 0.7563 -0.4494 -0.0143 0.0014 0.0129 -7.63 0.766 6.864 -2.723 0.273 2.449 -2.545 0.256 2.29 3 H 1 -0.4895 0.8714 -0.0336 0.8168 0.4716 0.3323 -0.3054 -0.1352 0.9426 -0.0034 -0.0024 0.0058 -0.457 -0.319 0.776 -0.163 -0.114 0.277 -0.152 -0.106 0.259 4 C 13 0.0916 0.953 -0.2887 0.9829 -0.04 0.1799 -0.1599 0.3002 0.9404 -0.0034 -0.0018 0.0051 -1.795 -0.94 2.735 -0.641 -0.335 0.976 -0.599 -0.313 0.912 5 H 1 0.1106 0.9509 0.289 0.9938 -0.1087 -0.0228 -0.0098 -0.2897 0.9571 -0.0037 -0.0013 0.005 -1.965 -0.682 2.647 -0.701 -0.243 0.944 -0.656 -0.227 0.883 6 H 1 0.1715 0.3434 0.9234 0.9281 0.2582 -0.2684 -0.3306 0.903 -0.2744 -0.0043 -0.0019 0.0062 -0.572 -0.254 0.826 -0.204 -0.091 0.295 -0.191 -0.085 0.276 7 C 13 0.4104 0.7567 0.5088 0.7546 0.0315 -0.6555 -0.512 0.653 -0.5581 -0.003 -0.0021 0.0052 -1.614 -1.144 2.759 -0.576 -0.408 0.984 -0.538 -0.382 0.92 8 H 1 -0.0691 -0.1672 0.9835 0.7681 0.6202 0.1594 -0.6366 0.7665 0.0855 -0.0031 -0.0026 0.0057 -1.668 -1.377 3.045 -0.595 -0.491 1.086 -0.556 -0.459 1.016 9 H 1 -0.3817 0.9143 0.1353 0.8512 0.4048 -0.3342 0.3603 0.0123 0.9327 -0.006 -0.0054 0.0114 -0.809 -0.722 1.532 -0.289 -0.258 0.547 -0.27 -0.241 0.511 10 C 13 -0.1241 0.9898 -0.0705 0.8122 0.0605 -0.5802 0.57 0.1292 0.8114 -0.0032 -9.0E-4 0.0041 -1.693 -0.478 2.171 -0.604 -0.171 0.775 -0.565 -0.159 0.724 11 H 1 -0.0575 0.9303 -0.3624 0.9973 0.0703 0.0223 -0.0462 0.3601 0.9318 -0.0039 -0.0013 0.0052 -2.079 -0.671 2.751 -0.742 -0.239 0.981 -0.694 -0.224 0.917 12 H 1 -0.1092 0.8994 0.4234 0.9905 0.1343 -0.0298 0.0836 -0.4161 0.9055 -0.0034 -0.0016 0.005 -1.821 -0.849 2.671 -0.65 -0.303 0.953 -0.608 -0.283 0.891 13 H 1 -0.6101 0.7687 -0.1919 0.2408 0.4107 0.8794 0.7548 0.4903 -0.4357 -0.0059 -0.0054 0.0113 -0.788 -0.728 1.516 -0.281 -0.26 0.541 -0.263 -0.243 0.506 14 C 13 -0.2824 0.9535 0.1054 0.8425 0.194 0.5025 -0.4587 -0.2308 0.8581 -0.0015 -9.0E-4 0.0023 -0.781 -0.473 1.254 -0.279 -0.169 0.447 -0.26 -0.158 0.418 15 H 1 0.7168 -0.2773 0.6398 -0.2343 0.7684 0.5956 0.6567 0.5768 -0.4858 -0.0021 -0.0013 0.0034 -1.124 -0.69 1.814 -0.401 -0.246 0.647 -0.375 -0.23 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-0.0436 0.017 0.0266 -5.847 2.275 3.572 -2.086 0.812 1.275 -1.95 0.759 1.191 23 C 13 -0.0793 0.9964 -0.0312 -0.1447 0.0194 0.9893 0.9863 0.083 0.1427 -0.0274 0.0056 0.0219 -3.678 0.746 2.933 -1.313 0.266 1.046 -1.227 0.249 0.978 24 C 13 -0.1404 0.0182 0.9899 0.7086 0.7001 0.0876 -0.6915 0.7138 -0.1112 -0.0741 -0.0031 0.0772 -9.938 -0.416 10.353 -3.546 -0.148 3.694 -3.315 -0.139 3.454 25 C 13 -0.1583 0.9865 -0.0421 -0.1424 0.0194 0.9896 0.9771 0.1626 0.1374 -0.3911 -0.272 0.6631 -52.481 -36.498 88.979 -18.727 -13.023 31.75 -17.506 -12.174 29.68 26 C 13 -0.1407 0.0209 0.9898 0.8918 -0.4315 0.1359 0.43 0.9019 0.0421 -0.0741 -0.003 0.0771 -9.938 -0.408 10.346 -3.546 -0.146 3.692 -3.315 -0.136 3.451 27 C 13 0.8167 -0.5419 0.1983 -0.1992 0.0577 0.9783 0.5416 0.8384 0.0608 -0.0034 -0.0033 0.0068 -1.833 -1.771 3.604 -0.654 -0.632 1.286 -0.612 -0.591 1.202 28 H 1 -0.1367 0.02 0.9904 0.9758 0.1747 0.1312 -0.1704 0.9844 -0.0434 -0.0019 5.0E-4 0.0014 -0.999 0.259 0.741 -0.357 0.092 0.264 -0.333 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2.03825 2.04604 2.06021 2.06654 2.07284 2.08400 2.10130 2.12210 2.16352 2.17349 2.17567 2.21216 2.22653 2.24009 2.24706 2.26352 2.29420 2.32297 2.36735 2.36863 2.39051 2.39317 2.40170 2.41908 2.42144 2.43672 2.43875 2.43891 2.46000 2.49969 2.51378 2.56197 2.58498 2.60752 2.61609 2.61863 2.64929 2.65992 2.67728 2.70803 2.71141 2.74278 2.75529 2.77700 2.80582 2.81338 2.81508 2.87029 2.91454 2.93959 2.94380 2.95121 2.96829 2.98237 2.99770 3.01185 3.02147 3.04142 3.05608 3.07316 3.08861 3.11151 3.13482 3.15768 3.20250 3.29020 3.30464 3.40921 3.58004 3.60351 3.66625 3.67921 3.72384 3.93241 3.63687841e+00 -3.30761758e-01 -7.79025603e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2440 -0.8407 -0.1980 9.2843 -75.3029 -90.8138 -96.6770 -0.7556 1.1321 -0.1867 12.2950 -3.2159 -9.0791 -0.7556 1.1321 -0.1867 70.8063 10.3084 10.0295 8.5566 -3.2941 -9.9865 43.3809 7.8290 3.5030 0.1176 -5671.5108 -803.0429 -641.3482 -48.9376 37.8225 -14.8500 16.2329 -23.3776 19.6364 -1066.3884 -1148.8002 -252.2263 0.8653 8.8019 0.9958 0 -3096.7644834 0.789552 0. 0.750571 3.789E-9 1.429E-6 9.1410169,-2.3909531,-6.7500638,-0.561805,0.8416581,-0.1388406 C01[X(C12H19Br1N1)] 3.6368784 -0.3307618 -0.0779026 -0.000000222 -0.000000384 0.000000217 0.000000418 0.000000620 -0.000001355 0.000000180 0.000000029 -0.000001950 0.000000048 -0.000002135 -0.000000210 0.000000161 -0.000002274 0.000000590 0.000000268 -0.000002038 -0.000001092 -0.000000154 0.000000306 0.000001320 -0.000000391 0.000001096 0.000001466 -0.000000159 -0.000000624 0.000001738 -0.000000186 0.000002468 -0.000000773 0.000000031 0.000002391 -0.000001061 0.000000038 0.000002674 -0.000001738 0.000000038 0.000003467 0.000000684 0.000000227 -0.000001917 -0.000001093 0.000000333 -0.000003692 -0.000001062 0.000000321 -0.000002075 -0.000001951 0.000000095 -0.000002196 -0.000000254 -0.000000283 0.000000201 0.000002569 -0.000000342 -0.000000989 0.000002716 -0.000000369 0.000000498 0.000003417 -0.000000207 0.000000159 0.000001433 0.000000045 0.000000292 0.000000903 -0.000001759 -0.000003631 -0.000000216 0.000001708 0.000004469 -0.000001590 -0.000000501 0.000001011 -0.000001765 0.000000534 -0.000000045 -0.000000271 -0.000000650 0.000000774 0.000000932 -0.000000306 0.000000484 0.000002215 -0.000000013 0.000000220 -0.000000007 0.000000303 0.000000158 -0.000002455 0.000000298 0.000000180 -0.000002833 0.000000340 -0.000000072 0.000001862 0.000000154 0.000000579 -0.000000386 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9635,-.0329,-.0965;2.3067,.8181,.6857;2.1542,1.8082,.2521;3.0594,.2403,-1.5291;2.9269,-.7114,-2.0656;2.2087,.8779,-1.8104;3.416,-1.3424,.364;3.8062,-1.2457,1.386;4.2708,-1.6277,-.2661;2.3519,.7175,2.1753;3.3816,.9099,2.5246;1.6903,1.4705,2.6179;2.0451,-.2714,2.541;4.3806,.8918,-1.9103;4.4155,1.0651,-2.9953;4.4988,1.8599,-1.4017;5.2334,.2517,-1.6397;2.3285,-2.4089,.3006;1.9486,-2.5283,-.7249;2.7371,-3.3749,.6294;1.4791,-2.1468,.947;-4.4047,-1.4486,-.2671;-5.2783,-.3681,-.414;-4.7882,.9395,-.3689;-3.4206,1.1709,-.1763;-2.5719,.0827,-.0331;-3.036,-1.2241,-.0742;-4.7902,-2.4713,-.3028;-6.3457,-.546,-.5643;-5.4736,1.7838,-.484;-3.0346,2.1943,-.1405;-2.3496,-2.0688,.0412;-.2187,.4616,.3002; Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9635,-.0329,-.0965;2.3067,.8181,.6857;2.1542,1.8082,.2521;3.0594,.2403,-1.5291;2.9269,-.7114,-2.0656;2.2087,.8779,-1.8104;3.416,-1.3424,.364;3.8062,-1.2457,1.386;4.2708,-1.6277,-.2661;2.3519,.7175,2.1753;3.3816,.9099,2.5246;1.6903,1.4705,2.6179;2.0451,-.2714,2.541;4.3806,.8918,-1.9103;4.4155,1.0651,-2.9953;4.4988,1.8599,-1.4017;5.2334,.2517,-1.6397;2.3285,-2.4089,.3006;1.9486,-2.5283,-.7249;2.7371,-3.3749,.6294;1.4791,-2.1468,.947;-4.4047,-1.4486,-.2671;-5.2783,-.3681,-.414;-4.7882,.9395,-.3689;-3.4206,1.1709,-.1763;-2.5719,.0827,-.0331;-3.036,-1.2241,-.0742;-4.7902,-2.4713,-.3028;-6.3457,-.546,-.5643;-5.4736,1.7838,-.484;-3.0346,2.1943,-.1405;-2.3496,-2.0688,.0412;-.2187,.4616,.3002; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 79 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 3 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 24.5000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "TS_XAT.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 23 23 24 24 25 25 26 26 27 2 4 7 3 10 33 33 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 27 28 24 29 25 30 26 31 27 33 32 1.3294 1.4616 1.4599 1.0916 1.4936 2.5794 2.7288 1.1005 1.0997 1.5216 1.0983 1.0996 1.5245 1.1042 1.0958 1.0982 1.0993 1.0999 1.1001 1.1001 1.0992 1.0991 1.3972 1.4003 1.0936 1.3971 1.0925 1.4003 1.0936 1.3874 1.0943 1.3874 2.4067 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 4 1 1 1 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 23 23 27 22 22 24 23 23 25 24 24 26 25 25 27 22 22 26 3 1 1 1 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 33 4 7 7 3 10 33 10 33 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 27 28 28 24 29 29 25 30 30 26 31 31 27 33 33 26 32 32 26 119.3048 122.7964 117.1609 114.575 121.9194 107.8992 117.4788 99.7521 107.9585 107.9635 112.4899 106.4707 110.652 111.0579 108.9484 107.0349 113.1622 106.2527 110.7122 110.4336 109.3912 109.7771 112.6017 108.3922 108.1866 108.3917 110.0215 110.7524 111.2446 108.3141 108.0492 108.3632 111.1645 109.7108 111.0976 108.1693 107.8925 108.717 120.1109 119.958 119.9311 120.0683 119.9646 119.9671 120.1124 119.961 119.9266 118.8126 120.2347 120.9528 122.0796 119.27 118.6504 118.8162 120.2549 120.9289 157.7451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 2 2 33 33 26 26 19 19 -1 -2 179.1992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.922 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 33 33 33 1 1 10 10 26 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 27 27 28 28 23 23 28 28 22 22 29 29 23 23 30 30 24 24 31 31 25 25 33 33 25 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 26 26 26 26 33 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 33 33 3 10 33 3 10 33 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 11 12 13 25 27 25 27 2 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 24 29 24 29 26 32 26 32 25 30 25 30 26 31 26 31 27 33 27 33 22 32 22 32 3 3 -18.2155 -170.1771 75.5617 171.9118 19.9503 -94.311 -139.4139 -24.6801 98.211 31.0233 145.7572 -91.3518 -40.5405 -155.0397 83.0738 149.3833 34.8841 -87.0023 64.9827 -176.1996 -55.3445 -86.2113 32.6065 153.4615 -176.6929 -57.8751 62.9799 -135.7782 44.6268 96.2321 -83.3629 -179.6009 179.1588 -61.1242 59.4579 58.317 178.034 -61.3839 -59.7041 60.0129 -179.4051 58.6788 178.276 -61.4867 -178.6816 -59.0844 61.1529 -61.2831 58.3141 178.5513 0.0128 -179.9938 -179.996 -0.0026 -0.0222 179.9954 179.9867 0.0042 -0.0118 -179.9968 179.9948 0.0098 0.0202 -179.9888 -179.9948 -0.0038 -0.0305 -179.9615 179.9785 0.0475 0.0315 -179.9861 179.9629 -0.0547 -20.5162 159.5504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03716 0.00030 0.00161 0.00193 0.00262 0.00270 0.00291 0.00460 0.00580 0.00722 0.01029 0.01200 0.01541 0.01689 0.01757 0.01846 0.01998 0.02418 0.02513 0.02707 0.03024 0.03087 0.03969 0.04169 0.04308 0.04337 0.04338 0.04356 0.04376 0.04404 0.04595 0.04886 0.04949 0.05087 0.07950 0.08288 0.08532 0.09345 0.10701 0.10894 0.11319 0.12110 0.12134 0.12168 0.12210 0.12212 0.12307 0.12338 0.13501 0.13689 0.14083 0.14428 0.16019 0.16199 0.16332 0.16507 0.18781 0.19383 0.21955 0.22809 0.24571 0.26253 0.28341 0.30287 0.31007 0.33035 0.33993 0.34172 0.34416 0.34487 0.34560 0.34602 0.34686 0.34852 0.34867 0.34910 0.34998 0.35189 0.35227 0.35681 0.35686 0.35687 0.36112 0.36144 0.36441 0.37630 0.38611 0.41859 0.42408 0.48000 0.48937 0.51980 0.56774 R33 R1 R6 D23 D1 1 0.97237 -0.09934 0.08165 -0.06200 0.05813 D21 D22 D5 A21 D19 Angle between quadratic step and forces= 76.52 degrees. 1 2 0.00017885 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.51229 2.76196 2.75882 2.06283 2.82257 4.87445 5.15670 2.07958 2.07813 2.87549 2.07541 2.07800 2.88084 2.08661 2.07070 2.07522 2.07731 2.07852 2.07896 2.07884 2.07710 2.07707 2.64028 2.64615 2.06653 2.64021 2.06450 2.64628 2.06652 2.62188 2.06801 2.62189 4.54798 2.06825 2.08226 2.14320 2.04484 1.99971 2.12790 1.88320 2.05039 1.74100 1.88423 1.88432 1.96332 1.85826 1.93124 1.93833 1.90151 1.86811 1.97505 1.85446 1.93229 1.92743 1.90924 1.91597 1.96527 1.89180 1.88821 1.89179 1.92024 1.93299 1.94158 1.89044 1.88581 1.89129 1.94019 1.91482 1.93902 1.88791 1.88308 1.89747 2.09633 2.09366 2.09319 2.09559 2.09378 2.09382 2.09636 2.09371 2.09311 2.07367 2.09849 2.11102 2.13069 2.08165 2.07084 2.07373 2.09884 2.11061 2.75317 3.12762 3.12278 -0.31792 -2.97015 1.31880 3.00043 0.34820 -1.64604 -2.43323 -0.43075 1.71410 0.54146 2.54394 -1.59439 -0.70757 -2.70595 1.44991 2.60723 0.60884 -1.51848 1.13416 -3.07526 -0.96594 -1.50467 0.56909 2.67841 -3.08387 -1.01011 1.09921 -2.36978 0.77888 1.67957 -1.45496 -3.13463 3.12691 -1.06682 1.03774 1.01782 3.10728 -1.07135 -1.04203 1.04742 -3.13121 1.02414 3.11150 -1.07315 -3.11858 -1.03122 1.06732 -1.06959 1.01777 3.11631 0.00022 -3.14148 -3.14152 -0.00005 -0.00039 3.14151 3.14136 0.00007 -0.00021 -3.14154 3.14150 0.00017 0.00035 -3.14140 -3.14150 -0.00007 -0.00053 -3.14092 3.14122 0.00083 0.00055 -3.14135 3.14095 -0.00096 -0.35808 2.78468 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00003 0.00003 0.00005 0.00004 0.00001 0.00002 0.00001 -0.00015 -0.00014 -0.00014 -0.00012 -0.00012 -0.00011 0.00016 0.00016 0.00016 0.00014 0.00013 0.00014 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00020 0.00017 0.00018 0.00015 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00014 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00003 0.00003 0.00005 0.00004 0.00001 0.00002 0.00001 -0.00015 -0.00014 -0.00014 -0.00012 -0.00012 -0.00011 0.00016 0.00016 0.00016 0.00014 0.00013 0.00014 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00020 0.00017 0.00018 0.00015 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00014 0.00012 2.51229 2.76196 2.75882 2.06283 2.82257 4.87443 5.15669 2.07957 2.07813 2.87549 2.07541 2.07800 2.88084 2.08661 2.07070 2.07522 2.07731 2.07852 2.07896 2.07884 2.07710 2.07707 2.64028 2.64615 2.06653 2.64022 2.06450 2.64628 2.06652 2.62188 2.06801 2.62189 4.54798 2.06825 2.08225 2.14322 2.04484 1.99970 2.12791 1.88320 2.05038 1.74100 1.88423 1.88432 1.96332 1.85826 1.93124 1.93833 1.90151 1.86811 1.97506 1.85446 1.93229 1.92743 1.90924 1.91597 1.96528 1.89180 1.88821 1.89179 1.92024 1.93300 1.94158 1.89044 1.88581 1.89129 1.94019 1.91481 1.93902 1.88790 1.88308 1.89747 2.09633 2.09366 2.09319 2.09559 2.09378 2.09382 2.09636 2.09371 2.09312 2.07367 2.09849 2.11102 2.13069 2.08165 2.07084 2.07373 2.09884 2.11061 2.75315 3.12762 3.12280 -0.31789 -2.97010 1.31884 3.00043 0.34822 -1.64603 -2.43338 -0.43089 1.71396 0.54134 2.54383 -1.59450 -0.70740 -2.70579 1.45007 2.60737 0.60898 -1.51834 1.13413 -3.07530 -0.96598 -1.50469 0.56907 2.67838 -3.08389 -1.01014 1.09918 -2.36957 0.77905 1.67975 -1.45481 -3.13467 3.12691 -1.06681 1.03774 1.01783 3.10728 -1.07135 -1.04203 1.04743 -3.13120 1.02414 3.11149 -1.07316 -3.11858 -1.03123 1.06731 -1.06960 1.01776 3.11630 0.00023 -3.14148 -3.14152 -0.00005 -0.00039 3.14151 3.14136 0.00008 -0.00021 -3.14154 3.14150 0.00017 0.00035 -3.14140 -3.14150 -0.00007 -0.00053 -3.14094 3.14122 0.00081 0.00055 -3.14135 3.14097 -0.00094 -0.35793 2.78480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000838 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.216884e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 23 23 24 24 25 25 26 26 27 2 4 7 3 10 33 33 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 27 28 24 29 25 30 26 31 27 33 32 1.3294 1.4616 1.4599 1.0916 1.4936 2.5794 2.7288 1.1005 1.0997 1.5216 1.0983 1.0996 1.5245 1.1042 1.0958 1.0982 1.0993 1.0999 1.1001 1.1001 1.0992 1.0991 1.3972 1.4003 1.0936 1.3971 1.0925 1.4003 1.0936 1.3874 1.0943 1.3874 2.4067 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 4 1 1 1 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 23 23 27 22 22 24 23 23 25 24 24 26 25 25 27 22 22 26 3 1 1 1 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 33 4 7 7 3 10 33 10 33 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 27 28 28 24 29 29 25 30 30 26 31 31 27 33 33 26 32 32 26 119.3048 122.7964 117.1609 114.575 121.9194 107.8992 117.4788 99.7521 107.9585 107.9635 112.4899 106.4707 110.652 111.0579 108.9484 107.0349 113.1622 106.2527 110.7122 110.4336 109.3912 109.7771 112.6017 108.3922 108.1866 108.3917 110.0215 110.7524 111.2446 108.3141 108.0492 108.3632 111.1645 109.7108 111.0976 108.1693 107.8925 108.717 120.1109 119.958 119.9311 120.0683 119.9646 119.9671 120.1124 119.961 119.9266 118.8126 120.2347 120.9528 122.0796 119.27 118.6504 118.8162 120.2549 120.9289 157.7451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 2 33 26 19 -1 179.1992 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 33 33 33 1 1 10 10 26 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 27 27 28 28 23 23 28 28 22 22 29 29 23 23 30 30 24 24 31 31 25 25 33 33 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 26 26 26 26 33 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 33 3 10 33 3 10 33 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 11 12 13 25 27 25 27 2 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 24 29 24 29 26 32 26 32 25 30 25 30 26 31 26 31 27 33 27 33 22 32 22 32 3 -18.2155 -170.1771 75.5617 171.9118 19.9503 -94.311 -139.4139 -24.6801 98.211 31.0233 145.7572 -91.3518 -40.5405 -155.0397 83.0738 149.3833 34.8841 -87.0023 64.9827 -176.1996 -55.3445 -86.2113 32.6065 153.4615 -176.6929 -57.8751 62.9799 -135.7782 44.6268 96.2321 -83.3629 -179.6009 179.1588 -61.1242 59.4579 58.317 178.034 -61.3839 -59.7041 60.0129 -179.4051 58.6788 178.276 -61.4867 -178.6816 -59.0844 61.1529 -61.2831 58.3141 178.5513 0.0128 -179.9938 -179.996 -0.0026 -0.0222 179.9954 179.9867 0.0042 -0.0118 -179.9968 179.9948 0.0098 0.0202 -179.9888 -179.9948 -0.0038 -0.0305 -179.9615 179.9785 0.0475 0.0315 -179.9861 179.9629 -0.0547 -20.5162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0219283900 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.329444 0.000000 2.041104 1.091604 0.000000 1.461564 2.409497 2.539724 0.000000 2.083032 3.208338 3.509521 1.100464 0.000000 2.082525 2.498774 2.263270 1.099698 1.762552 0.000000 1.459907 2.449757 3.395627 2.493105 2.557368 3.333899 0.000000 2.092553 2.645379 3.652541 3.356163 3.601713 4.156788 1.098259 0.000000 2.069084 3.278029 4.068642 2.559712 2.425686 3.593775 1.099630 1.758225 0.000000 2.469447 1.493638 2.219733 3.801395 4.511908 3.991494 2.942128 2.567518 3.891363 0.000000 2.816715 2.131980 2.734521 4.121261 4.889312 4.491020 3.121270 2.474585 3.875386 1.104185 0.000000 3.354055 2.130550 2.434455 4.537166 5.312756 4.497832 3.996319 3.656854 4.957416 1.095768 1.784222 0.000000 2.803060 2.167412 3.094488 4.225725 4.710882 4.503658 2.786758 2.320547 3.830634 1.098158 1.783842 1.779322 0.000000 2.480524 3.323486 3.236078 1.521641 2.169697 2.174220 3.330821 3.970505 3.010589 4.564828 4.546071 5.298827 5.159677 0.000000 3.422973 4.249420 4.026261 2.160818 2.497255 2.511769 4.252001 4.990696 3.836760 5.577954 5.618011 6.252944 6.168962 1.099263 0.000000 2.764624 3.201209 2.869592 2.170541 3.085937 2.525062 3.813710 4.230362 3.674922 4.325337 4.191225 4.919018 5.109628 1.099906 1.782702 0.000000 2.759509 3.780732 3.934829 2.176891 2.535564 3.093575 3.139914 3.665326 2.519103 4.803553 4.604801 5.671596 5.283768 1.100138 1.779907 1.783962 0.000000 2.491216 3.249917 4.220933 3.301500 2.972938 3.908123 1.524475 2.171287 2.168805 3.645482 4.131559 4.563686 3.109493 4.471421 5.223683 5.082333 4.391137 0.000000 2.766201 3.649113 4.449897 3.089578 2.460834 3.584397 2.178342 3.090525 2.532585 4.371378 4.943072 5.218390 3.971045 4.360832 4.914560 5.120302 4.399485 1.100077 0.000000 3.427365 4.215329 5.229333 4.222813 3.793826 4.931284 2.159271 2.499730 2.491318 4.391571 4.729355 5.341144 3.710113 5.230277 5.972335 5.884854 4.953064 1.099153 1.781123 0.000000 2.785830 3.089238 4.071880 3.785017 3.637616 4.157424 2.176792 2.533720 3.087810 3.236457 3.930850 3.990143 2.525521 5.080927 5.871995 5.539682 5.151592 1.099138 1.777989 1.786504 0.000000 7.504935 7.147611 7.341328 7.756085 7.584835 7.178484 7.846787 8.378067 8.677323 7.503945 8.601291 7.348009 7.132375 9.238940 9.568551 9.565801 9.882715 6.825002 6.460622 7.451110 6.048196 0.000000 8.254755 7.755548 7.773157 8.433867 8.376773 7.717331 8.783179 9.302544 9.632928 8.130380 9.233740 7.818824 7.897650 9.854936 10.133452 10.076227 10.601064 7.908153 7.549233 8.624096 7.118867 1.397175 0.000000 7.817263 7.173912 7.024078 7.963634 8.070107 7.144108 8.547067 9.039814 9.416298 7.583132 8.667118 7.153621 7.525140 9.297558 9.571936 9.389453 10.125267 7.893525 7.585301 8.731554 7.108862 2.420777 1.397138 0.000000 6.497182 5.802588 5.627476 6.684805 6.885015 5.869023 7.303937 7.778665 8.185267 6.249631 7.323456 5.832572 6.272000 7.996454 8.328435 8.043201 8.824914 6.789357 6.543236 7.696152 6.022994 2.799721 2.424067 1.400350 0.000000 5.537049 4.985826 5.039331 5.828761 5.915968 5.161925 6.167928 6.667732 7.057112 5.433608 6.532240 5.207701 5.297925 7.246777 7.652711 7.417960 7.970781 5.507630 5.266053 6.370193 4.726750 2.399726 2.769971 2.399732 1.387440 0.000000 6.116742 5.770006 6.019971 6.435468 6.307534 5.911006 6.467939 6.996308 7.320481 6.153077 7.245257 6.070150 5.793503 7.928088 8.324599 8.249045 8.544764 5.506600 5.193351 6.200761 4.720240 1.400283 2.424023 2.799674 2.427905 1.387447 0.000000 8.130742 7.884363 8.175982 8.394783 8.109150 7.904072 8.310248 8.845986 9.100251 8.204841 9.284652 8.128038 7.723187 9.899385 10.222578 10.307854 10.472604 7.144528 6.752261 7.638405 6.400905 1.093560 2.161926 3.411406 3.893280 3.393611 2.164433 0.000000 9.335071 8.847980 8.857566 9.487030 9.394749 8.761107 9.837950 10.361128 10.675591 9.205971 10.309232 8.875205 8.951133 10.905547 11.149355 11.139620 11.656246 8.914038 8.529379 9.587680 8.128575 2.161108 1.092487 2.161101 3.413823 3.862459 3.413759 2.488920 0.000000 8.639176 7.926756 7.663243 8.734157 8.904752 7.848366 9.461261 9.939230 10.326586 8.333483 9.393018 7.812860 8.360882 9.996674 10.228215 10.014742 10.877598 8.891952 8.587242 9.760432 8.113992 3.411427 2.161920 1.093555 2.164440 3.393589 3.893228 4.313448 2.488970 0.000000 6.398497 5.577341 5.217992 6.548546 6.905705 5.658104 7.373790 7.807737 8.245798 6.046385 7.065425 5.518852 6.250896 7.733943 8.057880 7.645563 8.624504 7.081499 6.890377 8.057371 6.356230 3.894064 3.416856 2.168385 1.094344 2.164355 3.419103 4.987624 4.318770 2.496964 0.000000 5.691503 5.516372 5.946375 6.087236 5.841431 5.734893 5.820105 6.354478 6.642183 5.867039 6.919998 5.957067 5.365896 7.607138 8.050345 8.025979 8.106320 4.697653 4.390069 5.284528 3.935187 2.168644 3.417079 3.894141 3.419056 2.164215 1.094469 2.497371 4.319018 4.987696 4.321578 0.000000 3.244820 2.579446 2.728806 3.760490 4.107042 3.243507 4.058252 4.504872 4.984172 3.192132 4.255727 3.167668 3.268559 5.121027 5.718432 5.206379 5.790795 3.837758 3.832460 4.854260 3.178800 4.636042 5.176640 4.642868 3.313956 2.406687 3.304415 5.464793 6.269124 5.475061 3.335530 3.318207 0.000000 1.1059507 0.2080338 0.2023167 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 316 314 315 315 316 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -3096.76448338444 -3096.76448338 1 0.7896 3.087572098683e+03 -9.743659436802e+03 2.369535083340e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145505377 LenY= 3145399311 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. 0.7896 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 9982 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 3.28D+02 1.22D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 2.27D+01 9.88D-01. 99 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 1.12D+00 2.78D-01. 99 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 2.06D-02 2.02D-02. 99 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 1.91D-04 1.64D-03. 99 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 1.56D-06 1.15D-04. 98 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 1.32D-08 1.39D-05. 49 vectors produced by pass 7 Test12= 3.23D-14 1.00D-09 XBig12= 1.07D-10 1.07D-06. 10 vectors produced by pass 8 Test12= 3.23D-14 1.00D-09 XBig12= 7.29D-13 7.32D-08. 3 vectors produced by pass 9 Test12= 3.23D-14 1.00D-09 XBig12= 5.75D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 754 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 492.899 6.277 207.032 27.687 3.496 149.273 267.262 1.193 178.437 13.263 2.289 129.310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C H C H H C H H C H H H C H H H C H H H C C C C C C H H H H H Br 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 1 1 1 1 79 0.05691 -0.00001 0.00138 -0.00655 0.00116 0.00078 -0.00691 0.00102 0.00122 0.00074 0.00673 0.00021 0.00247 0.00913 0.00022 -0.00014 0.00001 0.01317 -0.00017 0.00003 -0.00018 0.03705 -0.00810 0.03736 -0.00497 0.54771 -0.00541 0.00134 0.00063 0.00133 0.00617 0.00611 0.89021 18.38901 -0.01109 6.15195 -7.36280 5.17468 3.48252 -7.77231 4.56808 5.46965 0.82761 30.06547 0.96049 11.03687 10.25845 0.98784 -0.61376 0.02343 14.81074 -0.75417 0.12748 -0.82118 41.65562 -9.10160 41.99783 -5.58490 615.72678 -6.07898 5.97581 2.82290 5.96105 27.56258 27.32516 1000.37212 6.56166 -0.00396 2.19517 -2.62723 1.84645 1.24265 -2.77335 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