Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 61 62 308 (5D, 7F) def2SVP 96 96 C1[X(C11H20BIN)] C1[X(C11H20BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 283.83986999999996 0 2 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;19,23,27,18,17/E:(1,2)(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3;/rA:34nC3C3C3C3C3NHHHHHCCHHBICCHHHCHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s13;s12;s13;s12;/rC:2.1839,1.3803,1.0723;2.2793,2.7336,.9074;2.3602,3.307,-.3817;2.3489,2.4164,-1.4808;2.2534,1.0667,-1.2946;2.1575,.4952,-.0166;2.4358,4.3847,-.5225;2.1363,.9142,2.0551;2.2961,3.3619,1.8;2.4119,2.7924,-2.5036;2.23,.3625,-2.1243;1.8243,-1.6589,1.5546;2.1053,-2.0131,-.983;1.0944,-1.1326,2.1336;1.1862,-2.0195,-1.5309;2.0286,-.9218,.1652;-1.832,-.8195,-.5182;-2.0515,1.138,.5061;-1.4086,1.0022,1.8803;-1.8983,.2272,2.487;-.3386,.7684,1.801;-1.5046,1.9657,2.4099;-1.3357,2.1789,-.3446;-.2679,1.9518,-.4596;-1.7852,2.2666,-1.344;-1.4186,3.1593,.1555;-3.5437,1.4287,.6132;-4.0183,1.495,-.3761;-4.0684,.6635,1.2027;-3.6753,2.4002,1.12;2.9132,-1.779,-1.6443;2.7526,-1.6815,2.0863;2.2681,-2.9772,-.5484;1.4881,-2.6598,1.3813; /usr/local/CompChem/Gaussian/g16/g16 Output=43_tBuI_a.log chk=43_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 12 12 13 13 13 13 14 17 18 18 18 19 19 19 23 23 23 27 27 27 2 6 8 3 9 4 7 5 10 6 11 16 21 14 16 32 34 15 16 31 33 21 18 19 23 27 20 21 22 24 25 26 28 29 30 1.3666 1.4035 1.0888 1.4133 1.0917 1.4147 1.0894 1.3658 1.0915 1.4033 1.0885 1.4343 2.4922 1.07 1.5861 1.07 1.07 1.07 1.5859 1.07 1.07 2.4038 2.2202 1.5232 1.5231 1.5239 1.0993 1.0981 1.1037 1.0978 1.0993 1.1036 1.0992 1.0993 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 14 14 14 16 16 32 15 15 15 16 16 31 12 6 6 12 17 17 17 19 19 23 18 18 18 20 20 21 8 8 14 18 18 18 24 24 25 18 18 18 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 12 12 12 13 13 13 13 13 13 14 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 21 16 32 34 32 34 34 16 31 33 31 33 33 21 12 13 13 19 23 27 23 27 27 20 21 22 21 22 22 14 19 19 24 25 26 25 26 26 28 29 30 29 30 30 122.1594 122.4045 115.4314 121.0545 118.1948 120.7501 116.9214 121.5536 121.5232 121.1132 120.7111 118.1751 122.1025 122.4721 115.4182 116.6408 121.7648 121.5926 88.6456 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 136.1162 125.5678 125.7136 108.7001 107.2106 107.3605 107.3009 111.5005 111.5265 111.6556 111.8857 111.4143 108.5626 108.8955 108.1716 107.7737 55.9529 161.4131 137.6672 111.9765 111.7246 108.5809 108.6069 107.7174 108.0831 111.7823 111.8553 108.478 108.5723 107.9832 108.0289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D77 D78 D79 D80 D81 D82 6 6 8 8 2 2 8 8 2 6 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 1 1 16 32 34 14 14 32 32 34 34 15 15 31 31 33 33 12 12 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 18 18 20 20 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 2 2 2 2 6 6 6 6 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 21 21 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 21 21 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 21 21 21 21 21 21 3 9 3 9 5 16 5 16 21 21 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 12 13 14 19 21 21 21 6 13 6 13 6 13 6 12 6 12 6 12 8 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 8 14 8 14 8 14 -0.1672 -179.9023 179.0046 -0.7305 0.8679 -178.6564 -178.3578 2.1179 98.6994 -82.0771 -0.5254 179.9573 179.2029 -0.3143 0.498 -179.7887 -179.9846 -0.2713 0.2236 179.2022 -179.4968 -0.5182 -0.8956 178.6296 -179.9415 -0.4164 3.4872 -174.7722 -176.0136 5.727 120.8071 -97.0309 3.6748 123.6748 -116.3252 44.1957 -137.2963 -75.8043 102.7037 164.1957 -17.2963 -76.6811 104.8136 43.3189 -135.1864 163.3189 -15.1864 -70.685 126.1934 -60.7469 61.4222 179.9502 -177.989 -55.8199 62.708 56.4375 178.6065 -62.8655 -60.2953 61.7895 -179.1032 56.856 178.9409 -61.9519 -177.642 -55.5572 63.5501 -61.0071 60.987 -179.9598 -178.1368 -56.1427 62.9105 56.3756 178.3697 -62.5772 122.5988 -106.4048 -113.5219 17.4744 3.5992 134.5955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 323 A 308 A 532 323 1097.0024679918 34 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. local minimum Step number 31 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00029 0.00130 0.00244 0.00298 0.00393 0.00453 0.00501 0.00710 0.01098 0.01399 0.01628 0.01880 0.01948 0.02022 0.02121 0.02137 0.02233 0.02282 0.02503 0.03574 0.04306 0.04455 0.05288 0.05423 0.05428 0.05542 0.05818 0.05830 0.05929 0.06232 0.06587 0.06982 0.07060 0.07879 0.09114 0.10193 0.10404 0.10957 0.12101 0.12893 0.13485 0.13740 0.14921 0.15904 0.16000 0.16000 0.16002 0.16003 0.16007 0.16010 0.16022 0.16038 0.16080 0.16139 0.17547 0.18453 0.19212 0.21414 0.21989 0.22781 0.23286 0.24889 0.26338 0.28597 0.29941 0.30012 0.30417 0.31861 0.33279 0.33287 0.33311 0.33762 0.33764 0.33773 0.33775 0.33914 0.34130 0.34622 0.34640 0.34879 0.35319 0.36348 0.36779 0.37211 0.37236 0.37369 0.38861 0.40404 0.42151 0.42884 0.44168 0.45345 0.48472 0.49042 0.51783 -4.84244168e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D77 D78 D79 D80 D81 D82 2.58390 2.65211 2.05497 2.66811 2.06313 2.67078 2.05871 2.58234 2.06282 2.65191 2.05446 2.74077 4.78527 2.08508 2.99520 2.08774 2.07628 2.08530 2.99445 2.08707 2.07657 4.82556 4.19538 2.87884 2.87817 2.87996 2.07742 2.07588 2.08575 2.07476 2.07736 2.08564 2.07720 2.07737 2.08568 2.13892 2.12303 2.02117 2.11459 2.06047 2.10811 2.03538 2.12403 2.12374 2.11538 2.10746 2.06033 2.13824 2.12380 2.02110 2.02375 2.13037 2.12903 1.51798 1.95170 1.86047 1.87391 1.94629 1.95228 1.87432 1.94769 1.85887 1.87445 1.94656 1.95394 1.87756 2.35316 2.07440 2.07642 2.13182 1.87279 1.87454 1.87233 1.94451 1.94613 1.94889 1.95317 1.94480 1.89433 1.90251 1.88717 1.87952 0.93011 2.96892 2.32746 1.95392 1.95023 1.89485 1.89581 1.88029 1.88630 1.95087 1.95215 1.89360 1.89474 1.88482 1.88542 -0.00380 -3.14145 3.12554 -0.01212 0.01345 -3.11877 -3.11655 0.03441 1.61662 -1.53645 -0.00784 -3.14085 3.12971 -0.00331 0.00944 -3.13763 -3.14073 -0.00461 0.00052 3.13115 -3.13574 -0.00511 -0.01181 3.12042 3.14015 -0.01080 0.02957 -3.07733 -3.10209 0.07419 2.10091 -1.82356 -0.32087 1.81039 -2.46857 0.97305 -2.20438 -1.10822 1.99753 3.07564 -0.10180 -1.05410 2.12337 1.02263 -2.08308 3.12745 0.02174 -0.95501 2.35403 -1.05260 1.08262 -3.13381 -3.09988 -0.96467 1.10209 0.99292 3.12813 -1.08830 -1.05600 1.07499 -3.12950 0.99022 3.12122 -1.08327 -3.10411 -0.97311 1.10558 -1.06346 1.06532 -3.13990 -3.10926 -0.98047 1.09749 0.98597 3.11476 -1.09046 2.34712 -1.68538 -1.77193 0.47875 0.27151 2.52220 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 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 0.00001 -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 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-0.00004 -0.00000 -0.00008 -0.00001 0.00002 -0.00006 -0.00002 0.00002 -0.00006 -0.00015 -0.00014 -0.00014 -0.00016 -0.00015 -0.00014 -0.00015 -0.00014 -0.00013 -0.00006 -0.00006 -0.00006 -0.00010 -0.00010 -0.00010 -0.00007 -0.00007 -0.00007 0.00506 -0.00010 0.00509 -0.00007 0.00515 -0.00001 2.58392 2.65207 2.05498 2.66810 2.06313 2.67081 2.05871 2.58233 2.06282 2.65190 2.05447 2.74075 4.78402 2.08507 2.99513 2.08773 2.07628 2.08530 2.99437 2.08705 2.07659 4.82668 4.19539 2.87884 2.87818 2.87995 2.07742 2.07588 2.08575 2.07477 2.07736 2.08565 2.07720 2.07737 2.08568 2.13890 2.12303 2.02119 2.11460 2.06046 2.10812 2.03538 2.12404 2.12373 2.11537 2.10746 2.06034 2.13824 2.12383 2.02106 2.02377 2.13038 2.12900 1.51773 1.95168 1.86042 1.87388 1.94637 1.95233 1.87426 1.94779 1.85884 1.87435 1.94666 1.95389 1.87751 2.35289 2.07440 2.07648 2.13175 1.87282 1.87453 1.87233 1.94447 1.94616 1.94891 1.95320 1.94472 1.89430 1.90257 1.88720 1.87951 0.92990 2.96900 2.32698 1.95391 1.95024 1.89485 1.89582 1.88028 1.88630 1.95086 1.95215 1.89360 1.89474 1.88482 1.88542 -0.00380 -3.14147 3.12564 -0.01202 0.01342 -3.11874 -3.11669 0.03434 1.61628 -1.53669 -0.00780 -3.14083 3.12975 -0.00328 0.00941 -3.13766 -3.14074 -0.00463 0.00051 3.13115 -3.13575 -0.00510 -0.01176 3.12040 3.14018 -0.01085 0.02936 -3.07741 -3.10222 0.07419 2.10104 -1.82819 -0.32040 1.81092 -2.46813 0.97275 -2.20481 -1.10850 1.99712 3.07532 -0.10225 -1.05398 2.12362 1.02284 -2.08274 3.12765 0.02207 -0.95560 2.35409 -1.05264 1.08261 -3.13389 -3.09990 -0.96464 1.10203 0.99290 3.12815 -1.08836 -1.05616 1.07485 -3.12964 0.99006 3.12107 -1.08342 -3.10426 -0.97325 1.10545 -1.06353 1.06526 -3.13996 -3.10936 -0.98057 1.09739 0.98590 3.11469 -1.09054 2.35219 -1.68548 -1.76684 0.47868 0.27666 2.52218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001584 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.195657e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 12 12 13 13 13 13 14 17 18 18 18 19 19 19 23 23 23 27 27 27 2 6 8 3 9 4 7 5 10 6 11 16 21 14 16 32 34 15 16 31 33 21 18 19 23 27 20 21 22 24 25 26 28 29 30 1.3673 1.4034 1.0874 1.4119 1.0918 1.4133 1.0894 1.3665 1.0916 1.4033 1.0872 1.4504 2.5323 1.1034 1.585 1.1048 1.0987 1.1035 1.5846 1.1044 1.0989 2.5536 2.2201 1.5234 1.5231 1.524 1.0993 1.0985 1.1037 1.0979 1.0993 1.1037 1.0992 1.0993 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 14 14 14 16 16 32 15 15 15 16 16 31 12 6 6 12 17 17 17 19 19 23 18 18 18 20 20 21 8 8 14 18 18 18 24 24 25 18 18 18 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 12 12 12 13 13 13 13 13 13 14 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 21 16 32 34 32 34 34 16 31 33 31 33 33 21 12 13 13 19 23 27 23 27 27 20 21 22 21 22 22 14 19 19 24 25 26 25 26 26 28 29 30 29 30 30 122.5509 121.6409 115.8047 121.1572 118.0564 120.786 116.6188 121.6979 121.6814 121.2025 120.7484 118.0484 122.5121 121.6847 115.8004 115.9523 122.0611 121.9843 86.9739 111.8241 106.5971 107.3669 111.5139 111.8572 107.3903 111.5947 106.5053 107.3978 111.5296 111.9523 107.576 134.8261 118.8541 118.9702 122.1444 107.3032 107.4032 107.2769 111.4123 111.5052 111.6633 111.9084 111.429 108.5369 109.0059 108.127 107.6888 53.2915 170.1064 133.3537 111.9515 111.7399 108.5671 108.6218 107.7326 108.0771 111.7764 111.8499 108.4952 108.5604 107.9921 108.0266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 8 8 2 2 8 8 2 6 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 1 1 16 32 34 14 14 32 32 34 34 15 15 31 31 33 33 12 12 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 18 18 20 20 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 2 2 2 2 6 6 6 6 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 21 21 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 21 21 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 21 21 21 21 21 3 9 3 9 5 16 5 16 21 21 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 12 13 14 19 21 21 21 6 13 6 13 6 13 6 12 6 12 6 12 8 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 8 14 8 14 8 -0.2177 -179.9919 179.08 -0.6943 0.7708 -178.6926 -178.5651 1.9716 92.6254 -88.0322 -0.449 -179.9576 179.3191 -0.1895 0.5407 -179.7729 -179.9506 -0.2643 0.03 179.4015 -179.6646 -0.293 -0.6767 178.7871 179.9173 -0.6189 1.6944 -176.3181 -177.7367 4.2507 120.3732 -104.4823 -18.3842 103.7277 -141.4385 55.7519 -126.3017 -63.4962 114.4502 176.221 -5.8326 -60.3956 121.6603 58.5922 -119.3519 179.1899 1.2458 -54.718 134.876 -60.3094 62.0295 -179.5542 -177.6101 -55.2713 63.1451 56.8901 179.2289 -62.3548 -60.5046 61.5926 -179.3072 56.7355 178.8327 -62.0671 -177.8525 -55.7553 63.345 -60.932 61.0386 -179.9031 -178.1473 -56.1767 62.8816 56.4921 178.4627 -62.479 134.4801 -96.5651 -101.5242 27.4306 15.5564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0291626424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.83986999999996 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0.000000 1.367342 0.000000 2.420909 1.411905 0.000000 2.754194 2.403975 1.413318 0.000000 2.379652 2.755477 2.421970 1.366518 0.000000 1.403437 2.429871 2.853080 2.428604 1.403329 0.000000 3.412209 2.190148 1.089424 2.191255 3.412829 3.942503 0.000000 1.087442 2.147602 3.416680 3.840818 3.350411 2.116803 4.326428 0.000000 2.113250 1.091761 2.182513 3.409789 3.846634 3.399336 2.543158 2.451622 0.000000 3.845223 3.409203 2.183253 1.091597 2.112295 3.398080 2.543605 4.931336 4.339861 0.000000 3.350268 3.841946 3.417800 2.147085 1.087175 2.116443 4.327101 4.220232 4.932601 2.451142 0.000000 2.967133 4.331295 5.254571 5.041208 3.924188 2.614276 6.311916 2.490518 4.895324 5.998526 4.230193 0.000000 3.925031 5.043984 5.257539 4.333014 2.969197 2.615490 6.314888 4.230207 6.000972 4.897423 2.492018 2.774117 0.000000 2.918532 4.192239 5.234496 5.211118 4.243474 2.908925 6.239142 2.280939 4.613843 6.211003 4.689001 1.103379 3.540111 0.000000 4.288339 5.265161 5.285466 4.228609 2.941874 2.937664 6.292769 4.736089 6.270364 4.641915 2.264656 3.511553 1.103495 4.043103 0.000000 2.496824 3.759541 4.303284 3.757777 2.495803 1.450355 5.392686 2.658752 4.609879 4.607880 2.656689 1.584991 1.584596 2.242751 2.239585 0.000000 4.736137 5.522848 5.829739 5.346856 4.531144 4.147429 6.684428 4.905858 6.205022 5.915890 4.529923 4.214409 4.080548 3.771435 3.496480 3.835761 0.000000 4.297087 4.620009 4.965716 4.970570 4.667157 4.318244 5.589346 4.503868 5.032153 5.597379 5.096158 4.945759 5.436237 4.204285 4.990255 4.649204 2.220100 0.000000 3.737617 4.141677 4.893880 5.206084 4.879641 4.152189 5.549974 3.619354 4.311997 6.041866 5.512292 4.338680 5.596651 3.402780 5.445311 4.459640 3.043275 1.523416 0.000000 4.466662 5.042614 5.903604 6.175619 5.703034 4.829638 6.598802 4.130579 5.158821 7.035881 6.258946 4.416477 5.941066 3.376878 5.842944 4.848089 3.181174 2.186109 1.099324 0.000000 2.702611 3.288110 4.194163 4.511754 4.092436 3.196823 4.969714 2.532256 3.537875 5.450845 4.800406 3.422092 4.840730 2.553575 4.852871 3.547802 3.191852 2.179526 1.098510 1.789357 0.000000 4.083974 4.160925 4.908628 5.476257 5.405224 4.761760 5.378428 3.980758 4.089422 6.288949 6.156695 5.172859 6.516019 4.229575 6.381167 5.291573 4.055659 2.146656 1.103731 1.783745 1.778131 0.000000 3.940417 3.914298 3.874874 3.846874 3.872812 3.935298 4.372856 4.486301 4.439585 4.325540 4.361315 5.355454 5.396960 4.817085 4.883343 4.666943 3.044874 1.523065 2.516877 3.484105 2.749269 2.769771 0.000000 2.992276 3.013006 2.945723 2.826796 2.805586 2.911495 3.611557 3.686563 3.714458 3.434467 3.398862 4.654181 4.598869 4.274900 4.196325 3.805858 3.185539 2.185258 2.768117 3.779555 2.544650 3.126577 1.097917 0.000000 4.770365 4.728076 4.418733 4.127235 4.180614 4.522575 4.843129 5.413303 5.347912 4.351212 4.444332 6.057374 5.633678 5.620941 4.932674 5.191855 3.194140 2.183683 3.483119 4.341576 3.767726 3.777992 1.099293 1.784563 0.000000 4.255830 3.911430 3.856113 4.165500 4.486761 4.555679 4.112218 4.778282 4.206709 4.619661 5.122000 6.052687 6.332813 5.439402 5.893319 5.458050 4.056976 2.146699 2.761158 3.777478 3.090074 2.554674 1.103676 1.778104 1.783112 0.000000 5.782762 5.993518 6.267479 6.311383 6.107005 5.837878 6.749166 5.939168 6.289442 6.821571 6.468655 6.320292 6.789729 5.506554 6.242708 6.114162 3.043212 1.524007 2.519047 2.771688 3.481831 2.765512 2.521120 3.486556 2.763191 2.776776 0.000000 6.395215 6.576473 6.644361 6.512648 6.328774 6.266220 7.091801 6.680807 6.981868 6.866352 6.545581 6.930633 6.989548 6.224781 6.291344 6.534833 3.185496 2.184902 3.484874 3.784169 4.337501 3.778067 2.769565 3.780731 2.556234 3.131019 1.099206 0.000000 6.306928 6.672447 7.103268 7.150086 6.804105 6.364200 7.651209 6.295462 6.922366 7.729745 7.134794 6.406878 7.101170 5.523241 6.611906 6.431707 3.187695 2.185885 2.765519 2.563170 3.781895 3.112019 3.486987 4.343576 3.779246 3.785977 1.099296 1.784924 0.000000 6.033754 6.026290 6.291814 6.544727 6.545123 6.302689 6.619594 6.191462 6.161294 7.045377 7.033070 6.942036 7.577417 6.076200 7.080597 6.762233 4.055363 2.146605 2.769384 3.127495 3.774016 2.556770 2.768731 3.781464 3.110015 2.566375 1.103696 1.782097 1.782561 0.000000 4.247222 5.233753 5.281694 4.250917 2.970510 2.925031 6.290940 4.669564 6.225764 4.685414 2.346744 3.497892 1.104432 4.378163 1.769171 2.239466 5.077620 6.298659 6.466342 6.899552 5.646492 7.311738 6.053467 5.157288 6.240938 6.932366 7.685226 7.847369 8.078366 8.420903 0.000000 2.994768 4.288854 5.332243 5.288375 4.296106 2.956548 6.344378 2.331212 4.713678 6.286450 4.722054 1.104782 3.467753 1.770417 4.346058 2.239881 5.259508 5.748401 4.960704 5.064326 3.959026 5.644171 6.058800 5.283559 6.835315 6.631526 7.146380 7.823221 7.253869 7.662150 3.933624 0.000000 4.731041 5.949573 6.287858 5.419762 4.053563 3.537455 7.358630 4.833461 6.841658 5.995395 3.579031 2.857107 1.098875 3.676146 1.774929 2.240618 4.360886 5.977515 6.073163 6.232930 5.365999 7.062786 6.165889 5.463136 6.407774 7.135498 7.246706 7.459357 7.406808 8.106765 1.777713 3.573418 0.000000 4.050655 5.416660 6.283010 5.944714 4.728320 3.534966 7.353546 3.577795 5.992106 6.836932 4.831451 1.098718 2.857818 1.774357 3.613156 2.239653 4.403606 5.516057 5.000239 4.892481 4.218113 5.922286 6.082707 5.465328 6.696250 6.865238 6.782637 7.339435 6.735948 7.509573 3.642092 1.775756 2.509419 0.000000 C11H20BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.83986999999996 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;19,23,27,18,17/E:(1,2)(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3;/rA:34nC3C3C3C3C3NHHHHHCCHHBICCHHHCHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s13;s12;s13;s12;/rC:-2.4942,-.4569,1.1033;-2.9647,-1.7076,.8133;-3.2392,-2.0946,-.5165;-3.0122,-1.1238,-1.5182;-2.5397,.1196,-1.205;-2.2529,.5075,.1128;-3.6149,-3.0884,-.7575;-2.2941,-.1456,2.1259;-3.1265,-2.4002,1.6416;-3.2056,-1.3499,-2.5685;-2.3532,.869,-1.9702;-1.3787,2.1629,1.9376;-1.5655,2.8846,-.7344;-.6691,1.4364,2.3691;-.8771,2.5262,-1.5189;-1.7274,1.8217,.4296;1.8659,.714,-.3283;1.6142,-1.4071,.277;1.07,-1.4108,1.6999;1.7548,-.9145,2.4023;.0867,-.9241,1.7548;.9445,-2.4581,2.0249;.6312,-2.0449,-.6959;-.3486,-1.5499,-.673;1.0097,-2.0266,-1.7278;.4821,-3.0989,-.4044;2.9868,-2.0651,.2022;3.3981,-2.0358,-.8168;3.7063,-1.5894,.8837;2.8844,-3.1234,.4981;-2.5294,3.0899,-1.2328;-2.2797,2.1416,2.5766;-1.1725,3.842,-.3648;-.9286,3.1602,2.0379; 0.5927637 0.3199956 0.2580056 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= 323 323 323 323 323 MxSgAt= 34 MxSgA2= 34. 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= 323 323 323 323 323 MxSgAt= 34 MxSgA2= 34. 1 0.7860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C H H B I C C H H H C H H H C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 1 0.05682 -0.05168 0.09184 -0.05074 0.05602 0.00387 -0.00761 -0.00521 0.00191 0.00184 -0.00516 -0.00643 -0.00642 0.00098 0.00217 0.01843 0.00000 -0.00013 0.00235 0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00005 0.00013 0.00001 -0.00000 0.00000 0.00099 0.00222 0.00018 0.00020 63.87799 -58.10123 103.24405 -57.03691 62.97473 1.24994 -34.02014 -23.26988 8.55433 8.20973 -23.07015 -7.23268 -7.22227 4.38287 9.69955 26.42829 0.00087 -0.14766 2.64597 0.12414 -0.09082 -0.12521 -0.02478 0.10846 -0.07242 0.21793 0.14890 0.06704 -0.00835 0.00898 4.40731 9.94099 0.80134 0.90144 22.79326 -20.73196 36.84005 -20.35219 22.47095 0.44601 -12.13923 -8.30327 3.05240 2.92944 -8.23200 -2.58080 -2.57709 1.56392 3.46104 9.43027 0.00031 -0.05269 0.94415 0.04430 -0.03241 -0.04468 -0.00884 0.03870 -0.02584 0.07776 0.05313 0.02392 -0.00298 0.00320 1.57264 3.54719 0.28594 0.32166 21.30741 -19.38048 34.43851 -19.02547 21.00611 0.41693 -11.34790 -7.76200 2.85342 2.73847 -7.69537 -2.41256 -2.40909 1.46197 3.23542 8.81553 0.00029 -0.04926 0.88260 0.04141 -0.03029 -0.04176 -0.00827 0.03618 -0.02416 0.07269 0.04967 0.02236 -0.00279 0.00300 1.47012 3.31596 0.26730 0.30069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.294167 -0.119023 0.442205 -0.116096 0.293992 0.243500 0.004987 -0.004170 -0.004736 -0.004668 -0.004316 0.000560 0.000319 -0.001130 -0.000929 0.062452 0.002863 0.002273 0.004243 0.001359 0.005623 0.000885 0.002759 0.004311 0.001698 0.001855 0.001139 0.000872 0.000863 0.000732 -0.003550 -0.002800 -0.001488 -0.000876 -0.117369 0.047387 -0.167275 0.055456 -0.116796 -0.093858 0.028705 -0.018156 0.002893 0.006529 0.003061 0.001319 0.002704 -0.001364 0.002126 -0.018531 -0.001430 -0.000930 -0.001877 -0.000975 -0.003313 -0.000230 -0.000395 -0.000345 -0.000588 0.000076 -0.000442 -0.000343 -0.000398 -0.000173 0.004570 0.000564 0.003790 0.001321 -0.176798 0.071636 -0.274930 0.060640 -0.177196 -0.149641 -0.033692 0.022326 0.001843 -0.001862 0.001254 -0.001879 -0.003023 0.002494 -0.001197 -0.043921 -0.001433 -0.001343 -0.002366 -0.000385 -0.002309 -0.000654 -0.002364 -0.003966 -0.001110 -0.001931 -0.000696 -0.000529 -0.000465 -0.000560 -0.001020 0.002235 -0.002302 -0.000445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.185623 0.075674 -0.262644 0.072983 -0.177715 -0.157766 0.012365 -0.004237 0.003955 0.004641 -0.000019 0.001116 0.001353 0.002222 0.003188 -0.034824 0.000173 -0.001066 -0.002607 -0.000304 -0.001749 -0.001398 -0.002317 -0.003257 -0.001286 -0.002088 -0.000618 -0.000449 -0.000315 -0.000665 0.000378 0.000494 0.001606 0.001879 -0.037510 0.020339 -0.065410 0.015694 -0.042631 -0.034193 0.003628 0.007293 0.002504 -0.000112 -0.008088 -0.000123 -0.001018 0.003486 -0.001581 -0.019294 -0.000569 0.000273 0.001689 0.001419 0.004202 0.001427 -0.000328 -0.001240 -0.001170 0.000267 0.000074 -0.000127 0.000233 0.000214 0.000093 0.000375 -0.000103 0.001514 0.016035 0.003844 0.028927 -0.010409 0.011308 0.012583 0.018069 0.012454 0.004814 -0.001682 -0.023500 0.002806 0.000614 0.002448 -0.002464 0.011865 0.000041 0.000072 -0.000538 -0.000110 -0.001032 -0.000869 0.000286 0.000794 0.000525 0.000128 -0.000010 0.000051 -0.000051 -0.000086 -0.003175 0.003882 -0.000507 0.002582 0.3429 0.9253 -0.1622 0.127 0.1254 0.9839 0.9307 -0.358 -0.0745 -0.189 -0.1796 0.3686 -25.358 -24.1 49.458 -9.048 -8.6 17.648 -8.459 -8.039 16.497 1 C 13 0.9311 -0.356 -0.0794 -0.1744 -0.6257 0.7603 0.3203 0.6941 0.6447 -0.1497 0.0638 0.0859 -20.087 8.562 11.524 -7.167 3.055 4.112 -6.7 2.856 3.844 2 C 13 -0.0054 -0.2556 0.9668 0.3579 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-0.000007698 -0.000002432 0.000000328 -0.000002288 -0.000001828 -0.000018386 0.000009117 0.000011387 0.015179821 0.000368452 -0.020458598 0.019150609 -0.001536203 0.015043154 0.002689364 -0.017401693 0.004500476 -0.006065926 -0.016879604 0.000029309 0.031223910 0.007823571 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7862 0.7858 0.7856 0.7857 0.7857 0.7856 0.7856 0.7856 0.7857 0.7857 0.7857 0.7857 0.7857 0.7857 0.7856 0.7856 0.7856 0.7856 0.7856 0.7856 0.7856 0.7856 0.7855 0.7855 0.7855 0.7855 0.7855 0.7855 0.7855 open 1 1 1 -808.102775264979 -808.102775501581 -0.000000236603 -808.102775518120 -0.000000016539 -808.102775518835 -0.000000000715 -808.102775518941 -0.000000000106 -808.102775518950 -0.000000000010 -808.102775518952 -0.000000000002 -808.102775519 7 0.7855 6.175050328261e+02 -4.006488520478e+03 1.482623119260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572647070 LenY= 1572542300 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. 0.7855 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C H H B I C C H H H C H H H C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 1 0.05536 -0.05073 0.08953 -0.04991 0.05455 0.00358 -0.00744 -0.00512 0.00189 0.00182 -0.00508 -0.00814 -0.00810 0.00183 0.00215 0.02088 0.00000 -0.00022 0.00316 0.00000 -0.00009 -0.00005 -0.00004 0.00002 -0.00001 0.00006 0.00011 0.00003 -0.00000 0.00002 0.00200 0.00233 -0.00003 -0.00001 62.24021 -57.03191 100.65268 -56.10617 61.32138 1.15631 -33.24682 -22.88891 8.43116 8.11480 -22.69592 -9.15429 -9.10239 8.16316 9.63043 29.95175 0.00153 -0.24921 3.54936 0.00495 -0.40583 -0.22375 -0.04192 0.10332 -0.06130 0.27627 0.12659 0.11591 -0.00358 0.06995 8.94796 10.42377 -0.11863 -0.04167 22.20885 -20.35040 35.91538 -20.02008 21.88099 0.41260 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -808.1027755 0.785529 0. 0.750792 7.03E-9 7.941E-6 -2.7430957,0.7527521,1.9903436,-2.771129,-1.4243536,0.8524232 C01 [X(C11H20B1I1N1)] -0.0786845 0.7787847 0.2952995 -0.000013361 -0.000016665 -0.000007945 -0.000000473 0.000007799 -0.000003807 -0.000000998 0.000001022 0.000008044 0.000000764 -0.000004983 -0.000003404 0.000003787 -0.000002059 0.000006721 0.000000574 0.000023183 0.000006897 0.000000623 -0.000000292 -0.000000381 0.000003199 0.000000269 0.000012297 -0.000001092 -0.000001309 0.000001692 0.000001410 -0.000000314 0.000000794 0.000002541 -0.000005283 -0.000000771 0.000001750 0.000011096 -0.000027311 0.000019186 0.000010873 0.000016915 0.000001414 -0.000014968 0.000007379 0.000004935 -0.000005021 0.000004979 -0.000006177 -0.000007690 0.000000319 0.000000249 -0.000002261 -0.000003681 0.000000042 -0.000002871 0.000001885 -0.000003819 -0.000014706 0.000015107 -0.000002052 0.000001955 -0.000000227 0.000016457 0.000015134 -0.000029692 0.000000881 0.000002497 -0.000004053 -0.000000333 0.000001622 -0.000002463 0.000000903 0.000000376 0.000001436 0.000001451 -0.000000227 -0.000000682 0.000000002 0.000000457 -0.000001509 -0.000000439 -0.000000689 -0.000000952 0.000000897 0.000000323 -0.000002511 -0.000000316 0.000000164 -0.000002685 -0.000000897 0.000000160 -0.000001571 -0.000017719 -0.000004458 0.000006582 -0.000012202 -0.000007738 -0.000000418 -0.000003844 0.000007308 -0.000006354 0.000002660 0.000007297 0.000009370 283.83986999999996 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;19,23,27,18,17/E:(1,2)(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3;/rA:34nC3C3C3C3C3NHHHHHCCHHBICCHHHCHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s13;s12;s13;s12;/rC:2.199,1.2865,1.0897;2.2921,2.6436,.9503;2.3603,3.2439,-.3258;2.3371,2.3719,-1.4378;2.2418,1.0185,-1.2744;2.1612,.4153,-.0099;2.4353,4.3239,-.4471;2.1609,.8149,2.0688;2.3162,3.2524,1.8562;2.3901,2.7636,-2.4554;2.2136,.3413,-2.1244;1.8947,-1.6186,1.6107;2.0876,-1.9435,-1.1375;1.0458,-1.1729,2.1569;1.2761,-1.7011,-1.8449;2.0343,-1.0207,.1495;-1.7676,-.8727,-.3367;-2.0595,1.1494,.5323;-1.4411,1.1379,1.9245;-1.9164,.3927,2.5782;-.3614,.9401,1.8824;-1.5823,2.1336,2.3793;-1.3547,2.1438,-.381;-.2783,1.9408,-.4558;-1.7834,2.1416,-1.3933;-1.4773,3.1563,.0407;-3.5609,1.4048,.5899;-4.0172,1.3816,-.4098;-4.0764,.6721,1.2269;-3.7292,2.408,1.0182;3.0349,-1.8137,-1.6903;2.7975,-1.4228,2.2166;1.9949,-3.0086,-.8835;1.7395,-2.7062,1.5946; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 96 C1[X(C11H20BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.83986999999996 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;19,23,27,18,17/E:(1,2)(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3;/rA:34nC3C3C3C3C3NHHHHHCCHHBICCHHHCHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s13;s12;s13;s12;/rC:2.199,1.2865,1.0897;2.2921,2.6436,.9503;2.3603,3.2439,-.3258;2.3371,2.3719,-1.4378;2.2418,1.0185,-1.2744;2.1612,.4153,-.0099;2.4353,4.3239,-.4471;2.1609,.8149,2.0688;2.3162,3.2524,1.8562;2.3901,2.7636,-2.4554;2.2136,.3413,-2.1244;1.8947,-1.6186,1.6107;2.0876,-1.9435,-1.1375;1.0458,-1.1729,2.1569;1.2761,-1.7011,-1.8449;2.0343,-1.0207,.1495;-1.7676,-.8727,-.3367;-2.0595,1.1494,.5323;-1.4411,1.1379,1.9245;-1.9164,.3927,2.5782;-.3614,.9401,1.8824;-1.5823,2.1336,2.3793;-1.3547,2.1438,-.381;-.2783,1.9408,-.4558;-1.7834,2.1416,-1.3933;-1.4773,3.1563,.0407;-3.5609,1.4048,.5899;-4.0172,1.3816,-.4098;-4.0764,.6721,1.2269;-3.7292,2.408,1.0182;3.0349,-1.8137,-1.6903;2.7975,-1.4228,2.2166;1.9949,-3.0086,-.8835;1.7395,-2.7062,1.5946; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "43_tBuI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 12 12 13 13 13 13 14 17 18 18 18 19 19 19 23 23 23 27 27 27 2 6 8 3 9 4 7 5 10 6 11 16 21 14 16 32 34 15 16 31 33 21 18 19 23 27 20 21 22 24 25 26 28 29 30 1.3673 1.4034 1.0874 1.4119 1.0918 1.4133 1.0894 1.3665 1.0916 1.4033 1.0872 1.4504 2.5323 1.1034 1.585 1.1048 1.0987 1.1035 1.5846 1.1044 1.0989 2.5536 2.2201 1.5234 1.5231 1.524 1.0993 1.0985 1.1037 1.0979 1.0993 1.1037 1.0992 1.0993 1.1037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 14 14 14 16 16 32 15 15 15 16 16 31 12 6 6 12 17 17 17 19 19 23 18 18 18 20 20 21 8 8 14 18 18 18 24 24 25 18 18 18 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 12 12 12 13 13 13 13 13 13 14 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 21 16 32 34 32 34 34 16 31 33 31 33 33 21 12 13 13 19 23 27 23 27 27 20 21 22 21 22 22 14 19 19 24 25 26 25 26 26 28 29 30 29 30 30 122.5509 121.6409 115.8047 121.1572 118.0564 120.786 116.6188 121.6979 121.6814 121.2025 120.7484 118.0484 122.5121 121.6847 115.8004 115.9523 122.0611 121.9843 86.9739 111.8241 106.5971 107.3669 111.5139 111.8572 107.3903 111.5947 106.5053 107.3978 111.5296 111.9523 107.576 134.8261 118.8541 118.9702 122.1444 107.3032 107.4032 107.2769 111.4123 111.5052 111.6633 111.9084 111.429 108.5369 109.0059 108.127 107.6888 53.2915 170.1064 133.3537 111.9515 111.7399 108.5671 108.6218 107.7326 108.0771 111.7764 111.8499 108.4952 108.5604 107.9921 108.0266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 8 8 2 2 8 8 2 6 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 1 1 16 32 34 14 14 32 32 34 34 15 15 31 31 33 33 12 12 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 18 18 20 20 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 2 2 2 2 6 6 6 6 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 21 21 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 21 21 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 21 21 21 21 21 21 3 9 3 9 5 16 5 16 21 21 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 12 13 14 19 21 21 21 6 13 6 13 6 13 6 12 6 12 6 12 8 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 8 14 8 14 8 14 -0.2177 -179.9919 179.08 -0.6943 0.7708 -178.6926 -178.5651 1.9716 92.6254 -88.0322 -0.449 -179.9576 179.3191 -0.1895 0.5407 -179.7729 -179.9506 -0.2643 0.03 179.4015 -179.6646 -0.293 -0.6767 178.7871 179.9173 -0.6189 1.6944 -176.3181 -177.7367 4.2507 120.3732 -104.4823 -18.3842 103.7277 -141.4385 55.7519 -126.3017 -63.4962 114.4502 176.221 -5.8326 -60.3956 121.6603 58.5922 -119.3519 179.1899 1.2458 -54.718 134.876 -60.3094 62.0295 -179.5542 -177.6101 -55.2713 63.1451 56.8901 179.2289 -62.3548 -60.5046 61.5926 -179.3072 56.7355 178.8327 -62.0671 -177.8525 -55.7553 63.345 -60.932 61.0386 -179.9031 -178.1473 -56.1767 62.8816 56.4921 178.4627 -62.479 134.4801 -96.5651 -101.5242 27.4306 15.5564 144.5112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00006 0.00029 0.00054 0.00120 0.00222 0.00282 0.00327 0.00411 0.00441 0.00696 0.00970 0.01234 0.01318 0.01470 0.01501 0.01775 0.02194 0.02310 0.02458 0.02590 0.02781 0.03032 0.03348 0.03523 0.04027 0.04337 0.04440 0.04504 0.04536 0.04623 0.04809 0.05221 0.05432 0.05594 0.06426 0.06979 0.07368 0.07684 0.08819 0.09909 0.10479 0.10603 0.10859 0.11202 0.11409 0.11657 0.11848 0.12146 0.12451 0.12489 0.12708 0.13754 0.14009 0.14504 0.14581 0.15587 0.16420 0.18214 0.18384 0.18851 0.19068 0.19979 0.21748 0.24320 0.25983 0.28479 0.28995 0.30126 0.31758 0.32066 0.32931 0.33109 0.33605 0.33668 0.33691 0.33753 0.33911 0.33975 0.34663 0.34782 0.34799 0.34819 0.34848 0.34993 0.35303 0.35445 0.36486 0.36631 0.36717 0.37137 0.37893 0.41779 0.43263 0.44825 0.46907 0.55448 Angle between quadratic step and forces= 83.03 degrees. 1 2 3 0.00335785 0.00011042 0.00000006 0.00012289 0.00001318 0.00001318 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D77 D78 D79 D80 D81 D82 2.58390 2.65211 2.05497 2.66811 2.06313 2.67078 2.05871 2.58234 2.06282 2.65191 2.05446 2.74077 4.78527 2.08508 2.99520 2.08774 2.07628 2.08530 2.99445 2.08707 2.07657 4.82556 4.19538 2.87884 2.87817 2.87996 2.07742 2.07588 2.08575 2.07476 2.07736 2.08564 2.07720 2.07737 2.08568 2.13892 2.12303 2.02117 2.11459 2.06047 2.10811 2.03538 2.12403 2.12374 2.11538 2.10746 2.06033 2.13824 2.12380 2.02110 2.02375 2.13037 2.12903 1.51798 1.95170 1.86047 1.87391 1.94629 1.95228 1.87432 1.94769 1.85887 1.87445 1.94656 1.95394 1.87756 2.35316 2.07440 2.07642 2.13182 1.87279 1.87454 1.87233 1.94451 1.94613 1.94889 1.95317 1.94480 1.89433 1.90251 1.88717 1.87952 0.93011 2.96892 2.32746 1.95392 1.95023 1.89485 1.89581 1.88029 1.88630 1.95087 1.95215 1.89360 1.89474 1.88482 1.88542 -0.00380 -3.14145 3.12554 -0.01212 0.01345 -3.11877 -3.11655 0.03441 1.61662 -1.53645 -0.00784 -3.14085 3.12971 -0.00331 0.00944 -3.13763 -3.14073 -0.00461 0.00052 3.13115 -3.13574 -0.00511 -0.01181 3.12042 3.14015 -0.01080 0.02957 -3.07733 -3.10209 0.07419 2.10091 -1.82356 -0.32087 1.81039 -2.46857 0.97305 -2.20438 -1.10822 1.99753 3.07564 -0.10180 -1.05410 2.12337 1.02263 -2.08308 3.12745 0.02174 -0.95501 2.35403 -1.05260 1.08262 -3.13381 -3.09988 -0.96467 1.10209 0.99292 3.12813 -1.08830 -1.05600 1.07499 -3.12950 0.99022 3.12122 -1.08327 -3.10411 -0.97311 1.10558 -1.06346 1.06532 -3.13990 -3.10926 -0.98047 1.09749 0.98597 3.11476 -1.09046 2.34712 -1.68538 -1.77193 0.47875 0.27151 2.52220 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 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 0.00001 -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 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00870 -0.00001 -0.00006 -0.00003 -0.00002 -0.00003 -0.00008 -0.00005 -0.00002 -0.00607 0.00002 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00006 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00008 -0.00010 -0.00366 0.00020 -0.00010 -0.00009 0.00009 0.00001 -0.00013 0.00009 -0.00005 -0.00009 0.00000 0.00004 0.00000 -0.00432 0.00009 0.00001 -0.00011 -0.00001 0.00003 -0.00002 -0.00020 0.00012 0.00008 0.00017 -0.00038 -0.00004 0.00030 0.00006 -0.00011 0.00217 -0.00386 -0.00500 -0.00006 0.00004 -0.00004 0.00007 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00013 -0.00004 -0.00029 -0.00020 0.00041 0.00029 0.00057 0.00044 0.00198 0.00182 -0.00020 -0.00002 -0.00029 -0.00011 0.00023 0.00023 0.00005 0.00005 0.00006 0.00003 0.00007 0.00003 -0.00038 -0.00026 -0.00034 -0.00022 0.00044 0.00054 0.00031 0.00041 0.00167 -0.03792 -0.00013 0.00004 -0.00020 0.00047 0.00036 0.00040 0.00029 0.00050 0.00039 0.00036 0.00046 0.00035 0.00046 0.00039 0.00049 -0.00145 0.00823 0.00083 0.00107 0.00068 0.00091 0.00115 0.00076 0.00087 0.00110 0.00072 -0.00033 -0.00025 -0.00026 -0.00044 -0.00036 -0.00036 -0.00037 -0.00029 -0.00029 -0.00004 -0.00005 -0.00006 -0.00009 -0.00010 -0.00011 0.00002 0.00001 -0.00000 0.03587 -0.00951 0.03604 -0.00934 0.03621 -0.00917 0.00003 -0.00005 0.00004 -0.00003 0.00000 0.00003 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00869 -0.00001 -0.00007 -0.00003 -0.00002 -0.00003 -0.00008 -0.00005 -0.00002 -0.00607 0.00002 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00006 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00006 -0.00008 -0.00366 0.00019 -0.00010 -0.00009 0.00010 0.00001 -0.00013 0.00009 -0.00005 -0.00009 0.00000 0.00004 0.00000 -0.00430 0.00007 0.00003 -0.00010 -0.00001 0.00003 -0.00002 -0.00020 0.00012 0.00008 0.00017 -0.00038 -0.00004 0.00030 0.00006 -0.00011 0.00213 -0.00394 -0.00513 -0.00006 0.00004 -0.00004 0.00007 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00013 -0.00004 -0.00029 -0.00020 0.00041 0.00028 0.00056 0.00043 0.00196 0.00181 -0.00020 -0.00002 -0.00029 -0.00011 0.00023 0.00023 0.00005 0.00005 0.00006 0.00003 0.00007 0.00003 -0.00038 -0.00025 -0.00034 -0.00022 0.00043 0.00054 0.00030 0.00040 0.00168 -0.03791 -0.00013 0.00004 -0.00021 0.00047 0.00036 0.00040 0.00029 0.00050 0.00039 0.00036 0.00046 0.00035 0.00046 0.00039 0.00049 -0.00147 0.00823 0.00083 0.00107 0.00068 0.00091 0.00115 0.00076 0.00087 0.00110 0.00072 -0.00033 -0.00025 -0.00026 -0.00044 -0.00036 -0.00036 -0.00037 -0.00029 -0.00029 -0.00004 -0.00005 -0.00006 -0.00009 -0.00010 -0.00011 0.00002 0.00001 -0.00000 0.03587 -0.00950 0.03604 -0.00934 0.03621 -0.00917 2.58393 2.65207 2.05501 2.66808 2.06313 2.67081 2.05871 2.58233 2.06282 2.65189 2.05447 2.74077 4.77658 2.08507 2.99513 2.08771 2.07626 2.08527 2.99438 2.08703 2.07655 4.81949 4.19540 2.87880 2.87820 2.87994 2.07741 2.07587 2.08576 2.07482 2.07736 2.08565 2.07720 2.07737 2.08568 2.13889 2.12300 2.02123 2.11460 2.06045 2.10813 2.03538 2.12404 2.12373 2.11537 2.10746 2.06034 2.13824 2.12381 2.02108 2.02378 2.13043 2.12894 1.51432 1.95189 1.86037 1.87382 1.94638 1.95228 1.87418 1.94778 1.85882 1.87435 1.94656 1.95398 1.87756 2.34886 2.07446 2.07645 2.13173 1.87279 1.87457 1.87231 1.94431 1.94626 1.94897 1.95333 1.94443 1.89429 1.90281 1.88723 1.87941 0.93224 2.96497 2.32233 1.95387 1.95027 1.89482 1.89588 1.88027 1.88629 1.95087 1.95213 1.89361 1.89474 1.88483 1.88542 -0.00392 -3.14149 3.12525 -0.01232 0.01386 -3.11849 -3.11599 0.03485 1.61858 -1.53465 -0.00804 -3.14088 3.12942 -0.00342 0.00967 -3.13740 -3.14068 -0.00456 0.00059 3.13118 -3.13567 -0.00508 -0.01219 3.12017 3.13981 -0.01102 0.03001 -3.07679 -3.10179 0.07459 2.10259 -1.86147 -0.32099 1.81043 -2.46877 0.97352 -2.20402 -1.10782 1.99782 3.07614 -0.10141 -1.05375 2.12384 1.02298 -2.08262 3.12784 0.02224 -0.95648 2.36227 -1.05177 1.08368 -3.13313 -3.09897 -0.96352 1.10285 0.99378 3.12924 -1.08758 -1.05634 1.07474 -3.12976 0.98978 3.12086 -1.08364 -3.10448 -0.97340 1.10529 -1.06351 1.06527 -3.13997 -3.10935 -0.98056 1.09738 0.98599 3.11477 -1.09047 2.38299 -1.69488 -1.73589 0.46942 0.30772 2.51303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.015638 0.003395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.893123e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 323 A 308 A 308 532 323 62 61 1098.2867329707 34 34 34 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 -0.0291400980 0.000000 1.367342 0.000000 2.420909 1.411905 0.000000 2.754194 2.403975 1.413318 0.000000 2.379652 2.755477 2.421970 1.366518 0.000000 1.403437 2.429871 2.853080 2.428604 1.403329 0.000000 3.412209 2.190148 1.089424 2.191255 3.412829 3.942503 0.000000 1.087442 2.147602 3.416680 3.840818 3.350411 2.116803 4.326428 0.000000 2.113250 1.091761 2.182513 3.409789 3.846634 3.399336 2.543158 2.451622 0.000000 3.845223 3.409203 2.183253 1.091597 2.112295 3.398080 2.543605 4.931336 4.339861 0.000000 3.350268 3.841946 3.417800 2.147085 1.087175 2.116443 4.327101 4.220232 4.932601 2.451142 0.000000 2.967133 4.331295 5.254571 5.041208 3.924188 2.614276 6.311916 2.490518 4.895324 5.998526 4.230193 0.000000 3.925031 5.043984 5.257539 4.333014 2.969197 2.615490 6.314888 4.230207 6.000972 4.897423 2.492018 2.774117 0.000000 2.918532 4.192239 5.234496 5.211118 4.243474 2.908925 6.239142 2.280939 4.613843 6.211003 4.689001 1.103379 3.540111 0.000000 4.288339 5.265161 5.285466 4.228609 2.941874 2.937664 6.292769 4.736089 6.270364 4.641915 2.264656 3.511553 1.103495 4.043103 0.000000 2.496824 3.759541 4.303284 3.757777 2.495803 1.450355 5.392686 2.658752 4.609879 4.607880 2.656689 1.584991 1.584596 2.242751 2.239585 0.000000 4.736137 5.522848 5.829739 5.346856 4.531144 4.147429 6.684428 4.905858 6.205022 5.915890 4.529923 4.214409 4.080548 3.771435 3.496480 3.835761 0.000000 4.297087 4.620009 4.965716 4.970570 4.667157 4.318244 5.589346 4.503868 5.032153 5.597379 5.096158 4.945759 5.436237 4.204285 4.990255 4.649204 2.220100 0.000000 3.737617 4.141677 4.893880 5.206084 4.879641 4.152189 5.549974 3.619354 4.311997 6.041866 5.512292 4.338680 5.596651 3.402780 5.445311 4.459640 3.043275 1.523416 0.000000 4.466662 5.042614 5.903604 6.175619 5.703034 4.829638 6.598802 4.130579 5.158821 7.035881 6.258946 4.416477 5.941066 3.376878 5.842944 4.848089 3.181174 2.186109 1.099324 0.000000 2.702611 3.288110 4.194163 4.511754 4.092436 3.196823 4.969714 2.532256 3.537875 5.450845 4.800406 3.422092 4.840730 2.553575 4.852871 3.547802 3.191852 2.179526 1.098510 1.789357 0.000000 4.083974 4.160925 4.908628 5.476257 5.405224 4.761760 5.378428 3.980758 4.089422 6.288949 6.156695 5.172859 6.516019 4.229575 6.381167 5.291573 4.055659 2.146656 1.103731 1.783745 1.778131 0.000000 3.940417 3.914298 3.874874 3.846874 3.872812 3.935298 4.372856 4.486301 4.439585 4.325540 4.361315 5.355454 5.396960 4.817085 4.883343 4.666943 3.044874 1.523065 2.516877 3.484105 2.749269 2.769771 0.000000 2.992276 3.013006 2.945723 2.826796 2.805586 2.911495 3.611557 3.686563 3.714458 3.434467 3.398862 4.654181 4.598869 4.274900 4.196325 3.805858 3.185539 2.185258 2.768117 3.779555 2.544650 3.126577 1.097917 0.000000 4.770365 4.728076 4.418733 4.127235 4.180614 4.522575 4.843129 5.413303 5.347912 4.351212 4.444332 6.057374 5.633678 5.620941 4.932674 5.191855 3.194140 2.183683 3.483119 4.341576 3.767726 3.777992 1.099293 1.784563 0.000000 4.255830 3.911430 3.856113 4.165500 4.486761 4.555679 4.112218 4.778282 4.206709 4.619661 5.122000 6.052687 6.332813 5.439402 5.893319 5.458050 4.056976 2.146699 2.761158 3.777478 3.090074 2.554674 1.103676 1.778104 1.783112 0.000000 5.782762 5.993518 6.267479 6.311383 6.107005 5.837878 6.749166 5.939168 6.289442 6.821571 6.468655 6.320292 6.789729 5.506554 6.242708 6.114162 3.043212 1.524007 2.519047 2.771688 3.481831 2.765512 2.521120 3.486556 2.763191 2.776776 0.000000 6.395215 6.576473 6.644361 6.512648 6.328774 6.266220 7.091801 6.680807 6.981868 6.866352 6.545581 6.930633 6.989548 6.224781 6.291344 6.534833 3.185496 2.184902 3.484874 3.784169 4.337501 3.778067 2.769565 3.780731 2.556234 3.131019 1.099206 0.000000 6.306928 6.672447 7.103268 7.150086 6.804105 6.364200 7.651209 6.295462 6.922366 7.729745 7.134794 6.406878 7.101170 5.523241 6.611906 6.431707 3.187695 2.185885 2.765519 2.563170 3.781895 3.112019 3.486987 4.343576 3.779246 3.785977 1.099296 1.784924 0.000000 6.033754 6.026290 6.291814 6.544727 6.545123 6.302689 6.619594 6.191462 6.161294 7.045377 7.033070 6.942036 7.577417 6.076200 7.080597 6.762233 4.055363 2.146605 2.769384 3.127495 3.774016 2.556770 2.768731 3.781464 3.110015 2.566375 1.103696 1.782097 1.782561 0.000000 4.247222 5.233753 5.281694 4.250917 2.970510 2.925031 6.290940 4.669564 6.225764 4.685414 2.346744 3.497892 1.104432 4.378163 1.769171 2.239466 5.077620 6.298659 6.466342 6.899552 5.646492 7.311738 6.053467 5.157288 6.240938 6.932366 7.685226 7.847369 8.078366 8.420903 0.000000 2.994768 4.288854 5.332243 5.288375 4.296106 2.956548 6.344378 2.331212 4.713678 6.286450 4.722054 1.104782 3.467753 1.770417 4.346058 2.239881 5.259508 5.748401 4.960704 5.064326 3.959026 5.644171 6.058800 5.283559 6.835315 6.631526 7.146380 7.823221 7.253869 7.662150 3.933624 0.000000 4.731041 5.949573 6.287858 5.419762 4.053563 3.537455 7.358630 4.833461 6.841658 5.995395 3.579031 2.857107 1.098875 3.676146 1.774929 2.240618 4.360886 5.977515 6.073163 6.232930 5.365999 7.062786 6.165889 5.463136 6.407774 7.135498 7.246706 7.459357 7.406808 8.106765 1.777713 3.573418 0.000000 4.050655 5.416660 6.283010 5.944714 4.728320 3.534966 7.353546 3.577795 5.992106 6.836932 4.831451 1.098718 2.857818 1.774357 3.613156 2.239653 4.403606 5.516057 5.000239 4.892481 4.218113 5.922286 6.082707 5.465328 6.696250 6.865238 6.782637 7.339435 6.735948 7.509573 3.642092 1.775756 2.509419 0.000000 C11H20BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.83986999999996 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;19,23,27,18,17/E:(1,2)(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3;/rA:34nC3C3C3C3C3NHHHHHCCHHBICCHHHCHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s13;s12;s13;s12;/rC:-2.4942,-.4569,1.1033;-2.9647,-1.7076,.8133;-3.2392,-2.0946,-.5165;-3.0122,-1.1238,-1.5182;-2.5397,.1196,-1.205;-2.2529,.5075,.1128;-3.6149,-3.0884,-.7575;-2.2941,-.1456,2.1259;-3.1265,-2.4002,1.6416;-3.2056,-1.3499,-2.5685;-2.3532,.869,-1.9702;-1.3787,2.1629,1.9376;-1.5655,2.8846,-.7344;-.6691,1.4364,2.3691;-.8771,2.5262,-1.5189;-1.7274,1.8217,.4296;1.8659,.714,-.3283;1.6142,-1.4071,.277;1.07,-1.4108,1.6999;1.7548,-.9145,2.4023;.0867,-.9241,1.7548;.9445,-2.4581,2.0249;.6312,-2.0449,-.6959;-.3486,-1.5499,-.673;1.0097,-2.0266,-1.7278;.4821,-3.0989,-.4044;2.9868,-2.0651,.2022;3.3981,-2.0358,-.8168;3.7063,-1.5894,.8837;2.8844,-3.1234,.4981;-2.5294,3.0899,-1.2328;-2.2797,2.1416,2.5766;-1.1725,3.842,-.3648;-.9286,3.1602,2.0379; 0.5927637 0.3199956 0.2580056 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= 323 323 323 323 323 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -808.102775518952 -808.102775519 1 0.7855 6.175050328280e+02 -4.006488518626e+03 1.482623117406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572647070 LenY= 1572542300 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. 0.7855 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10231 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 2.06D+02 5.36D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 2.13D+01 8.03D-01. 102 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 6.24D-01 1.34D-01. 102 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 8.05D-03 1.31D-02. 102 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 9.01D-05 9.33D-04. 102 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 8.89D-07 9.69D-05. 102 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 7.07D-09 7.04D-06. 46 vectors produced by pass 7 Test12= 3.03D-14 1.00D-09 XBig12= 4.99D-11 5.06D-07. 5 vectors produced by pass 8 Test12= 3.03D-14 1.00D-09 XBig12= 3.79D-13 4.58D-08. 3 vectors produced by pass 9 Test12= 3.03D-14 1.00D-09 XBig12= 3.61D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 768 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.454 19.711 205.416 7.506 0.772 150.446 152.041 23.627 226.452 5.227 -2.925 175.680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C H H B I C C H H H C H H H C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 1 0.05536 -0.05073 0.08953 -0.04991 0.05455 0.00358 -0.00744 -0.00512 0.00189 0.00182 -0.00508 -0.00814 -0.00810 0.00183 0.00215 0.02088 0.00000 -0.00022 0.00316 0.00000 -0.00009 -0.00005 -0.00004 0.00002 -0.00001 0.00006 0.00011 0.00003 -0.00000 0.00002 0.00200 0.00233 -0.00003 -0.00001 62.24038 -57.03199 100.65266 -56.10601 61.32111 1.15632 -33.24681 -22.88896 8.43118 8.11476 -22.69584 -9.15429 -9.10239 8.16316 9.63043 29.95176 0.00153 -0.24921 3.54938 0.00494 -0.40584 -0.22376 -0.04192 0.10332 -0.06130 0.27627 0.12659 0.11591 -0.00358 0.06995 8.94798 10.42376 -0.11863 -0.04167 22.20892 -20.35043 35.91537 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-0.000016662 -0.000007912 -0.000000463 0.000007907 -0.000003883 -0.000001006 0.000001030 0.000008144 0.000000758 -0.000005044 -0.000003431 0.000003798 -0.000001988 0.000006711 0.000000576 0.000023162 0.000006855 0.000000620 -0.000000325 -0.000000375 0.000003198 0.000000254 0.000012320 -0.000001094 -0.000001325 0.000001674 0.000001407 -0.000000325 0.000000809 0.000002541 -0.000005290 -0.000000775 0.000001745 0.000011095 -0.000027315 0.000019179 0.000010876 0.000016916 0.000001406 -0.000014963 0.000007382 0.000004929 -0.000005019 0.000004975 -0.000006181 -0.000007705 0.000000318 0.000000261 -0.000002272 -0.000003681 0.000000013 -0.000002828 0.000001908 -0.000003822 -0.000014705 0.000015092 -0.000002050 0.000001958 -0.000000228 0.000016453 0.000015134 -0.000029690 0.000000882 0.000002481 -0.000004062 -0.000000324 0.000001625 -0.000002454 0.000000885 0.000000381 0.000001436 0.000001454 -0.000000224 -0.000000678 0.000000006 0.000000432 -0.000001519 -0.000000430 -0.000000683 -0.000000940 0.000000899 0.000000325 -0.000002503 -0.000000310 0.000000177 -0.000002695 -0.000000894 0.000000133 -0.000001582 -0.000017706 -0.000004456 0.000006573 -0.000012186 -0.000007733 -0.000000406 -0.000003845 0.000007294 -0.000006350 0.000002657 0.000007284 0.000009369 283.83986999999996 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;19,23,27,18,17/E:(1,2)(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3;/rA:34nC3C3C3C3C3NHHHHHCCHHBICCHHHCHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s13;s12;s13;s12;/rC:2.199,1.2865,1.0897;2.2921,2.6436,.9503;2.3603,3.2439,-.3258;2.3371,2.3719,-1.4378;2.2418,1.0185,-1.2744;2.1612,.4153,-.0099;2.4353,4.3239,-.4471;2.1609,.8149,2.0688;2.3162,3.2524,1.8562;2.3901,2.7636,-2.4554;2.2136,.3413,-2.1244;1.8947,-1.6186,1.6107;2.0876,-1.9435,-1.1375;1.0458,-1.1729,2.1569;1.2761,-1.7011,-1.8449;2.0343,-1.0207,.1495;-1.7676,-.8727,-.3367;-2.0595,1.1494,.5323;-1.4411,1.1379,1.9245;-1.9164,.3927,2.5782;-.3614,.9401,1.8824;-1.5823,2.1336,2.3793;-1.3547,2.1438,-.381;-.2783,1.9408,-.4558;-1.7834,2.1416,-1.3933;-1.4773,3.1563,.0407;-3.5609,1.4048,.5899;-4.0172,1.3816,-.4098;-4.0764,.6721,1.2269;-3.7292,2.408,1.0182;3.0349,-1.8137,-1.6903;2.7975,-1.4228,2.2166;1.9949,-3.0086,-.8835;1.7395,-2.7062,1.5946; Gaussian 16 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H20BIN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.83986999999996 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;19,23,27,18,17/E:(1,2)(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3;/rA:34nC3C3C3C3C3NHHHHHCCHHBICCHHHCHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s13;s12;s13;s12;/rC:2.199,1.2865,1.0897;2.2921,2.6436,.9503;2.3603,3.2439,-.3258;2.3371,2.3719,-1.4378;2.2418,1.0185,-1.2744;2.1612,.4153,-.0099;2.4353,4.3239,-.4471;2.1609,.8149,2.0688;2.3162,3.2524,1.8562;2.3901,2.7636,-2.4554;2.2136,.3413,-2.1244;1.8947,-1.6186,1.6107;2.0876,-1.9435,-1.1375;1.0458,-1.1729,2.1569;1.2761,-1.7011,-1.8449;2.0343,-1.0207,.1495;-1.7676,-.8727,-.3367;-2.0595,1.1494,.5323;-1.4411,1.1379,1.9245;-1.9164,.3927,2.5782;-.3614,.9401,1.8824;-1.5823,2.1336,2.3793;-1.3547,2.1438,-.381;-.2783,1.9408,-.4558;-1.7834,2.1416,-1.3933;-1.4773,3.1563,.0407;-3.5609,1.4048,.5899;-4.0172,1.3816,-.4098;-4.0764,.6721,1.2269;-3.7292,2.408,1.0182;3.0349,-1.8137,-1.6903;2.7975,-1.4228,2.2166;1.9949,-3.0086,-.8835;1.7395,-2.7062,1.5946; chk=43_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "43_tBuI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 827 A 733 A 733 1112 827 62 61 1098.2867329707 34 34 34 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 -0.0291400980 0.000000 1.367342 0.000000 2.420909 1.411905 0.000000 2.754194 2.403975 1.413318 0.000000 2.379652 2.755477 2.421970 1.366518 0.000000 1.403437 2.429871 2.853080 2.428604 1.403329 0.000000 3.412209 2.190148 1.089424 2.191255 3.412829 3.942503 0.000000 1.087442 2.147602 3.416680 3.840818 3.350411 2.116803 4.326428 0.000000 2.113250 1.091761 2.182513 3.409789 3.846634 3.399336 2.543158 2.451622 0.000000 3.845223 3.409203 2.183253 1.091597 2.112295 3.398080 2.543605 4.931336 4.339861 0.000000 3.350268 3.841946 3.417800 2.147085 1.087175 2.116443 4.327101 4.220232 4.932601 2.451142 0.000000 2.967133 4.331295 5.254571 5.041208 3.924188 2.614276 6.311916 2.490518 4.895324 5.998526 4.230193 0.000000 3.925031 5.043984 5.257539 4.333014 2.969197 2.615490 6.314888 4.230207 6.000972 4.897423 2.492018 2.774117 0.000000 2.918532 4.192239 5.234496 5.211118 4.243474 2.908925 6.239142 2.280939 4.613843 6.211003 4.689001 1.103379 3.540111 0.000000 4.288339 5.265161 5.285466 4.228609 2.941874 2.937664 6.292769 4.736089 6.270364 4.641915 2.264656 3.511553 1.103495 4.043103 0.000000 2.496824 3.759541 4.303284 3.757777 2.495803 1.450355 5.392686 2.658752 4.609879 4.607880 2.656689 1.584991 1.584596 2.242751 2.239585 0.000000 4.736137 5.522848 5.829739 5.346856 4.531144 4.147429 6.684428 4.905858 6.205022 5.915890 4.529923 4.214409 4.080548 3.771435 3.496480 3.835761 0.000000 4.297087 4.620009 4.965716 4.970570 4.667157 4.318244 5.589346 4.503868 5.032153 5.597379 5.096158 4.945759 5.436237 4.204285 4.990255 4.649204 2.220100 0.000000 3.737617 4.141677 4.893880 5.206084 4.879641 4.152189 5.549974 3.619354 4.311997 6.041866 5.512292 4.338680 5.596651 3.402780 5.445311 4.459640 3.043275 1.523416 0.000000 4.466662 5.042614 5.903604 6.175619 5.703034 4.829638 6.598802 4.130579 5.158821 7.035881 6.258946 4.416477 5.941066 3.376878 5.842944 4.848089 3.181174 2.186109 1.099324 0.000000 2.702611 3.288110 4.194163 4.511754 4.092436 3.196823 4.969714 2.532256 3.537875 5.450845 4.800406 3.422092 4.840730 2.553575 4.852871 3.547802 3.191852 2.179526 1.098510 1.789357 0.000000 4.083974 4.160925 4.908628 5.476257 5.405224 4.761760 5.378428 3.980758 4.089422 6.288949 6.156695 5.172859 6.516019 4.229575 6.381167 5.291573 4.055659 2.146656 1.103731 1.783745 1.778131 0.000000 3.940417 3.914298 3.874874 3.846874 3.872812 3.935298 4.372856 4.486301 4.439585 4.325540 4.361315 5.355454 5.396960 4.817085 4.883343 4.666943 3.044874 1.523065 2.516877 3.484105 2.749269 2.769771 0.000000 2.992276 3.013006 2.945723 2.826796 2.805586 2.911495 3.611557 3.686563 3.714458 3.434467 3.398862 4.654181 4.598869 4.274900 4.196325 3.805858 3.185539 2.185258 2.768117 3.779555 2.544650 3.126577 1.097917 0.000000 4.770365 4.728076 4.418733 4.127235 4.180614 4.522575 4.843129 5.413303 5.347912 4.351212 4.444332 6.057374 5.633678 5.620941 4.932674 5.191855 3.194140 2.183683 3.483119 4.341576 3.767726 3.777992 1.099293 1.784563 0.000000 4.255830 3.911430 3.856113 4.165500 4.486761 4.555679 4.112218 4.778282 4.206709 4.619661 5.122000 6.052687 6.332813 5.439402 5.893319 5.458050 4.056976 2.146699 2.761158 3.777478 3.090074 2.554674 1.103676 1.778104 1.783112 0.000000 5.782762 5.993518 6.267479 6.311383 6.107005 5.837878 6.749166 5.939168 6.289442 6.821571 6.468655 6.320292 6.789729 5.506554 6.242708 6.114162 3.043212 1.524007 2.519047 2.771688 3.481831 2.765512 2.521120 3.486556 2.763191 2.776776 0.000000 6.395215 6.576473 6.644361 6.512648 6.328774 6.266220 7.091801 6.680807 6.981868 6.866352 6.545581 6.930633 6.989548 6.224781 6.291344 6.534833 3.185496 2.184902 3.484874 3.784169 4.337501 3.778067 2.769565 3.780731 2.556234 3.131019 1.099206 0.000000 6.306928 6.672447 7.103268 7.150086 6.804105 6.364200 7.651209 6.295462 6.922366 7.729745 7.134794 6.406878 7.101170 5.523241 6.611906 6.431707 3.187695 2.185885 2.765519 2.563170 3.781895 3.112019 3.486987 4.343576 3.779246 3.785977 1.099296 1.784924 0.000000 6.033754 6.026290 6.291814 6.544727 6.545123 6.302689 6.619594 6.191462 6.161294 7.045377 7.033070 6.942036 7.577417 6.076200 7.080597 6.762233 4.055363 2.146605 2.769384 3.127495 3.774016 2.556770 2.768731 3.781464 3.110015 2.566375 1.103696 1.782097 1.782561 0.000000 4.247222 5.233753 5.281694 4.250917 2.970510 2.925031 6.290940 4.669564 6.225764 4.685414 2.346744 3.497892 1.104432 4.378163 1.769171 2.239466 5.077620 6.298659 6.466342 6.899552 5.646492 7.311738 6.053467 5.157288 6.240938 6.932366 7.685226 7.847369 8.078366 8.420903 0.000000 2.994768 4.288854 5.332243 5.288375 4.296106 2.956548 6.344378 2.331212 4.713678 6.286450 4.722054 1.104782 3.467753 1.770417 4.346058 2.239881 5.259508 5.748401 4.960704 5.064326 3.959026 5.644171 6.058800 5.283559 6.835315 6.631526 7.146380 7.823221 7.253869 7.662150 3.933624 0.000000 4.731041 5.949573 6.287858 5.419762 4.053563 3.537455 7.358630 4.833461 6.841658 5.995395 3.579031 2.857107 1.098875 3.676146 1.774929 2.240618 4.360886 5.977515 6.073163 6.232930 5.365999 7.062786 6.165889 5.463136 6.407774 7.135498 7.246706 7.459357 7.406808 8.106765 1.777713 3.573418 0.000000 4.050655 5.416660 6.283010 5.944714 4.728320 3.534966 7.353546 3.577795 5.992106 6.836932 4.831451 1.098718 2.857818 1.774357 3.613156 2.239653 4.403606 5.516057 5.000239 4.892481 4.218113 5.922286 6.082707 5.465328 6.696250 6.865238 6.782637 7.339435 6.735948 7.509573 3.642092 1.775756 2.509419 0.000000 C11H20BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.83986999999996 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;19,23,27,18,17/E:(1,2)(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3;/rA:34nC3C3C3C3C3NHHHHHCCHHBICCHHHCHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s13;s12;s13;s12;/rC:-2.4942,-.4569,1.1033;-2.9647,-1.7076,.8133;-3.2392,-2.0946,-.5165;-3.0122,-1.1238,-1.5182;-2.5397,.1196,-1.205;-2.2529,.5075,.1128;-3.6149,-3.0884,-.7575;-2.2941,-.1456,2.1259;-3.1265,-2.4002,1.6416;-3.2056,-1.3499,-2.5685;-2.3532,.869,-1.9702;-1.3787,2.1629,1.9376;-1.5655,2.8846,-.7344;-.6691,1.4364,2.3691;-.8771,2.5262,-1.5189;-1.7274,1.8217,.4296;1.8659,.714,-.3283;1.6142,-1.4071,.277;1.07,-1.4108,1.6999;1.7548,-.9145,2.4023;.0867,-.9241,1.7548;.9445,-2.4581,2.0249;.6312,-2.0449,-.6959;-.3486,-1.5499,-.673;1.0097,-2.0266,-1.7278;.4821,-3.0989,-.4044;2.9868,-2.0651,.2022;3.3981,-2.0358,-.8168;3.7063,-1.5894,.8837;2.8844,-3.1234,.4981;-2.5294,3.0899,-1.2328;-2.2797,2.1416,2.5766;-1.1725,3.842,-.3648;-.9286,3.1602,2.0379; 0.5927637 0.3199956 0.2580056 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= 824 824 824 824 824 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -808.398568412100 -808.526995317698 -0.128426905598 -808.660481853322 -0.133486535624 -808.660772934863 -0.000291081542 -808.660845732660 -0.000072797797 -808.660854883084 -0.000009150423 -808.660855343196 -0.000000460112 -808.660855461851 -0.000000118655 -808.660855519076 -0.000000057226 -808.660855550340 -0.000000031264 -808.660855562475 -0.000000012135 -808.660855563960 -0.000000001485 -808.660855564169 -0.000000000209 -808.660855564210 -0.000000000041 -808.660855564 14 0.7841 6.212192617220e+02 -4.011256934700e+03 1.483119224541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571478242 LenY= 1570793486 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. 0.7841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C H H B I C C H H H C H H H C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 1 0.01706 -0.02793 0.03199 -0.02760 0.01678 -0.00664 -0.00737 -0.00509 0.00179 0.00173 -0.00499 -0.00567 -0.00564 0.00200 0.00234 0.00586 0.00000 -0.00016 0.00254 0.00000 -0.00011 -0.00005 -0.00011 -0.00000 -0.00002 0.00006 0.00010 0.00003 -0.00000 0.00002 0.00217 0.00254 -0.00004 -0.00003 19.17414 -31.39586 35.95831 -31.03252 18.86668 -2.14589 -32.96181 -22.76959 7.98592 7.73360 -22.31997 -6.37518 -6.33503 8.94536 10.46323 8.40236 0.00344 -0.18470 2.85780 0.00591 -0.49523 -0.22813 -0.12740 -0.01033 -0.07873 0.27283 0.11403 0.13540 -0.00761 0.07010 9.69693 11.33597 -0.19476 -0.11834 6.84181 -11.20283 12.83082 -11.07317 6.73210 -0.76571 -11.76159 -8.12476 2.84957 2.75954 -7.96432 -2.27482 -2.26050 3.19193 3.73354 2.99817 0.00123 -0.06590 1.01973 0.00211 -0.17671 -0.08140 -0.04546 -0.00369 -0.02809 0.09735 0.04069 0.04832 -0.00272 0.02501 3.46010 4.04496 -0.06949 -0.04223 6.39581 -10.47253 11.99440 -10.35133 6.29325 -0.71579 -10.99488 -7.59512 2.66382 2.57965 -7.44514 -2.12653 -2.11314 2.98385 3.49016 2.80272 0.00115 -0.06161 0.95326 0.00197 -0.16519 -0.07610 -0.04249 -0.00345 -0.02626 0.09101 0.03804 0.04517 -0.00254 0.02338 3.23455 3.78127 -0.06496 -0.03947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.304348 -0.120664 0.458135 -0.117528 0.299536 0.260884 0.006424 -0.002050 -0.004959 -0.004991 -0.002764 -0.000326 -0.000390 -0.001034 -0.001708 0.074159 0.003062 0.002252 0.005108 0.001402 0.006019 0.000873 0.002601 0.004082 0.001624 0.001868 0.001145 0.000872 0.000877 0.000745 -0.003512 -0.003388 -0.001433 -0.001113 -0.127072 0.050463 -0.182140 0.057168 -0.123360 -0.105123 0.027929 -0.017937 0.003460 0.006686 0.001078 0.001851 0.003674 -0.001205 0.001892 -0.022996 -0.001612 -0.001069 -0.002050 -0.000958 -0.003253 -0.000046 -0.000374 -0.000304 -0.000646 -0.000006 -0.000469 -0.000364 -0.000401 -0.000175 0.004365 0.000424 0.003408 0.001041 -0.177276 0.070201 -0.275995 0.060360 -0.176176 -0.155761 -0.034353 0.019987 0.001499 -0.001694 0.001686 -0.001525 -0.003284 0.002239 -0.000184 -0.051163 -0.001450 -0.001183 -0.003057 -0.000445 -0.002766 -0.000826 -0.002228 -0.003778 -0.000978 -0.001863 -0.000676 -0.000508 -0.000475 -0.000569 -0.000853 0.002964 -0.001975 0.000072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.175789 0.070775 -0.252954 0.068786 -0.171483 -0.157822 0.010635 -0.004436 0.004024 0.004432 -0.001402 0.001573 0.001760 0.002318 0.003225 -0.039430 0.000312 -0.001007 -0.003445 -0.000374 -0.002603 -0.001401 -0.002149 -0.002968 -0.001175 -0.001886 -0.000548 -0.000410 -0.000304 -0.000642 -0.000192 0.000528 0.001586 0.001527 -0.044920 0.023066 -0.080328 0.018717 -0.050323 -0.043610 0.001702 0.006780 0.002402 0.000025 -0.007610 0.000753 -0.000476 0.003619 -0.001741 -0.020158 -0.000659 0.000114 0.001218 0.001381 0.003655 0.001209 -0.000477 -0.001424 -0.001275 -0.000044 -0.000036 -0.000180 0.000188 0.000136 0.000563 0.000173 -0.000450 0.001366 0.017370 0.002793 0.031684 -0.011646 0.013762 0.015411 0.016461 0.012774 0.004565 -0.001748 -0.022569 0.003105 -0.000228 0.002194 -0.003000 0.011686 0.000005 0.000056 -0.000367 -0.000095 -0.001036 -0.000752 0.000238 0.000736 0.000518 0.000256 -0.000001 0.000062 -0.000040 -0.000041 -0.003104 0.003782 -0.001199 0.002769 0.3188 0.9353 -0.1535 0.1331 0.1162 0.9843 0.9384 -0.3342 -0.0875 -0.1898 -0.1813 0.3711 -25.474 -24.329 49.802 -9.09 -8.681 17.771 -8.497 -8.115 16.612 1 C 13 0.9381 -0.333 -0.0949 -0.1459 -0.6286 0.7639 0.314 0.7028 0.6383 -0.1481 0.0635 0.0846 -19.876 8.521 11.356 -7.092 3.04 4.052 -6.63 2.842 3.788 2 C 13 0.0229 -0.2409 0.9703 0.342 0.9139 0.2188 0.9394 -0.3268 -0.1033 -0.2858 -0.2692 0.555 -38.345 -36.126 74.471 -13.683 -12.891 26.573 -12.791 -12.05 24.841 3 C 13 0.9389 -0.3277 -0.1049 0.1754 0.1937 0.9653 0.296 0.9247 -0.2394 -0.1436 0.0614 0.0822 -19.274 8.243 11.031 -6.877 2.941 3.936 -6.429 2.749 3.68 4 C 13 0.3262 0.7602 0.5618 -0.1138 -0.5584 0.8217 0.9384 -0.332 -0.0956 -0.1868 -0.1786 0.3653 -25.063 -23.961 49.024 -8.943 -8.55 17.493 -8.36 -7.993 16.353 5 C 13 0.3591 0.9126 0.1956 0.0198 -0.2169 0.976 0.9331 -0.3466 -0.096 -0.1639 -0.1601 0.324 -6.322 -6.174 12.496 -2.256 -2.203 4.459 -2.109 -2.059 4.168 6 N 14 0.021 -0.2438 0.9696 0.9395 -0.327 -0.1025 0.342 0.913 0.2222 -0.0385 0.0025 0.0359 -20.518 1.353 19.164 -7.321 0.483 6.838 -6.844 0.451 6.392 7 H 1 0.2832 0.9077 -0.3095 0.9391 -0.328 -0.1026 0.1946 0.2616 0.9453 -0.0237 -0.0012 0.0249 -12.633 -0.663 13.295 -4.508 -0.236 4.744 -4.214 -0.221 4.435 8 H 1 0.9383 -0.3339 -0.0899 -0.1263 -0.5729 0.8098 0.3219 0.7485 0.5798 -0.0066 -0.0021 0.0087 -3.533 -1.124 4.656 -1.261 -0.401 1.661 -1.178 -0.375 1.553 9 H 1 0.936 -0.3296 -0.1235 0.1687 0.1124 0.9792 0.3089 0.9374 -0.1608 -0.0066 -0.0019 0.0084 -3.498 -1.009 4.506 -1.248 -0.36 1.608 -1.167 -0.337 1.503 10 H 1 0.3019 0.6584 0.6895 0.939 -0.3301 -0.096 -0.1644 -0.6764 0.7179 -0.0232 -0.0015 0.0247 -12.377 -0.797 13.174 -4.417 -0.284 4.701 -4.129 -0.266 4.395 11 H 1 0.0595 -0.5227 0.8505 0.9353 -0.2685 -0.2304 0.3488 0.8091 0.4729 -0.0034 -0.001 0.0043 -0.454 -0.129 0.583 -0.162 -0.046 0.208 -0.151 -0.043 0.194 12 C 13 0.1632 -0.0088 0.9865 0.9216 -0.3555 -0.1557 0.3521 0.9346 -0.0499 -0.0034 -0.001 0.0043 -0.451 -0.133 0.584 -0.161 -0.047 0.208 -0.15 -0.044 0.195 13 C 13 0.8235 -0.4642 -0.3262 0.218 0.7897 -0.5735 0.5238 0.4011 0.7515 -0.0038 -0.0022 0.0059 -2.014 -1.151 3.165 -0.719 -0.411 1.129 -0.672 -0.384 1.056 14 H 1 0.86 -0.5102 -0.0097 0.2633 0.4272 0.865 0.4372 0.7464 -0.5017 -0.0036 -0.0022 0.0058 -1.921 -1.172 3.093 -0.686 -0.418 1.104 -0.641 -0.391 1.032 15 H 1 0.0713 -0.2578 0.9636 0.3637 0.9062 0.2155 0.9288 -0.3351 -0.1583 -0.0558 -0.036 0.0918 -9.55 -6.171 15.721 -3.408 -2.202 5.61 -3.186 -2.058 5.244 16 B 11 -0.1159 0.9102 -0.3977 0.1024 0.4092 0.9067 0.988 0.0643 -0.1406 -0.0017 -0.0015 0.0032 -0.178 -0.164 0.341 -0.063 -0.058 0.122 -0.059 -0.055 0.114 17 I 127 0.257 0.8848 -0.3886 0.0819 0.3807 0.9211 0.9629 -0.2685 0.0254 -0.0014 -0.0011 0.0025 -0.186 -0.154 0.34 -0.066 -0.055 0.121 -0.062 -0.051 0.113 18 C 13 0.3896 0.8339 -0.3909 0.0365 0.4101 0.9113 0.9203 -0.3693 0.1293 -0.0035 -0.0032 0.0067 -0.468 -0.426 0.894 -0.167 -0.152 0.319 -0.156 -0.142 0.298 19 C 13 -0.4723 -0.3849 0.7929 -0.085 0.9153 0.3937 0.8773 -0.1186 0.465 -0.0012 -0.001 0.0022 -0.651 -0.514 1.166 -0.232 -0.184 0.416 -0.217 -0.172 0.389 20 H 1 -0.2112 0.4175 0.8838 0.3513 0.8762 -0.33 0.9121 -0.2408 0.3317 -0.0041 -0.0039 0.008 -2.203 -2.084 4.287 -0.786 -0.744 1.53 -0.735 -0.695 1.43 21 H 1 -0.442 0.039 0.8962 0.4906 0.8469 0.2051 0.751 -0.5303 0.3934 -0.0015 -0.001 0.0025 -0.776 -0.555 1.331 -0.277 -0.198 0.475 -0.259 -0.185 0.444 22 H 1 0.0846 -0.029 0.996 0.4629 0.8863 -0.0135 0.8824 -0.4621 -0.0884 -0.0023 -0.0015 0.0038 -0.305 -0.201 0.507 -0.109 -0.072 0.181 -0.102 -0.067 0.169 23 C 13 0.1435 -0.0803 0.9864 0.4518 0.8921 0.0069 0.8805 -0.4446 -0.1643 -0.004 -0.0018 0.0058 -2.158 -0.961 3.119 -0.77 -0.343 1.113 -0.72 -0.32 1.04 24 H 1 0.3478 -0.0877 0.9335 0.3703 0.9275 -0.0508 0.8614 -0.3633 -0.355 -0.0015 -0.0011 0.0026 -0.801 -0.61 1.411 -0.286 -0.218 0.504 -0.267 -0.204 0.471 25 H 1 -0.1043 -0.232 0.9671 0.5186 0.817 0.2519 0.8486 -0.5279 -0.0351 -0.0019 -0.0011 0.003 -1.024 -0.6 1.624 -0.365 -0.214 0.579 -0.342 -0.2 0.542 26 H 1 0.0916 0.242 0.9659 0.2798 0.9247 -0.2582 0.9557 -0.294 -0.017 -7.0E-4 -6.0E-4 0.0013 -0.091 -0.085 0.176 -0.033 -0.03 0.063 -0.03 -0.028 0.059 27 C 13 0.0732 -0.1809 0.9808 0.3039 0.9407 0.1508 0.9499 -0.287 -0.1239 -5.0E-4 -5.0E-4 0.001 -0.284 -0.26 0.544 -0.101 -0.093 0.194 -0.095 -0.087 0.181 28 H 1 -0.1423 -0.0342 0.9892 0.2114 0.9753 0.0641 0.967 -0.2182 0.1315 -5.0E-4 -5.0E-4 0.001 -0.267 -0.251 0.518 -0.095 -0.089 0.185 -0.089 -0.084 0.173 29 H 1 -0.2033 -0.2207 0.9539 0.4147 0.8632 0.2881 0.887 -0.4541 0.084 -6.0E-4 -5.0E-4 0.0011 -0.314 -0.266 0.58 -0.112 -0.095 0.207 -0.105 -0.089 0.193 30 H 1 0.9532 -0.0888 -0.2889 0.299 0.4169 0.8584 -0.0442 0.9046 -0.4239 -0.0037 -0.0022 0.0058 -1.955 -1.155 3.11 -0.698 -0.412 1.11 -0.652 -0.385 1.037 31 H 1 0.9639 -0.2403 0.1148 0.2617 0.7748 -0.5755 0.0494 0.5847 0.8097 -0.0035 -0.0022 0.0057 -1.867 -1.177 3.044 -0.666 -0.42 1.086 -0.623 -0.393 1.015 32 H 1 0.2814 0.1226 0.9517 0.917 -0.3267 -0.2291 0.2828 0.9372 -0.2043 -0.0023 -0.0019 0.0041 -1.207 -1.006 2.213 -0.431 -0.359 0.79 -0.403 -0.336 0.738 33 H 1 PT6722.800S 2024-07-22T17:08:26.000 -14.47407 -10.35225 -10.32178 -10.32087 -10.29359 -10.29248 -10.28780 -10.28644 -10.28627 -10.28202 -10.25180 -10.25020 -6.93922 -6.84645 -4.95821 -4.94772 -4.94769 -1.99257 -1.98948 -1.98945 -1.98041 -1.98041 -1.05894 -0.93007 -0.90790 -0.86772 -0.80156 -0.79654 -0.79361 -0.77315 -0.76664 -0.74410 -0.71759 -0.64708 -0.63566 -0.58055 -0.57083 -0.54956 -0.54495 -0.54017 -0.53769 -0.52152 -0.51806 -0.50317 -0.48539 -0.48223 -0.47562 -0.46571 -0.45777 -0.45664 -0.45534 -0.44177 -0.43211 -0.43098 -0.42937 -0.39296 -0.38728 -0.37567 -0.36014 -0.32494 -0.32441 -0.21040 0.03153 0.05217 0.07533 0.09313 0.11547 0.12909 0.13279 0.15125 0.15527 0.15907 0.16099 0.16356 0.16592 0.16996 0.17713 0.18405 0.18865 0.19295 0.19950 0.20337 0.20696 0.21306 0.21780 0.21957 0.22211 0.22639 0.23138 0.24058 0.24586 0.25444 0.25671 0.25813 0.26452 0.27178 0.27709 0.27931 0.28721 0.29123 0.29645 0.30091 0.30729 0.31689 0.32272 0.32872 0.34262 0.34651 0.35068 0.35191 0.35987 0.36238 0.37704 0.38360 0.38787 0.39502 0.39816 0.40491 0.41415 0.42137 0.42323 0.43333 0.44514 0.44604 0.45316 0.45606 0.46099 0.46705 0.47429 0.48074 0.48358 0.49296 0.49511 0.50102 0.50391 0.50703 0.51162 0.51736 0.52289 0.52292 0.52483 0.52831 0.53186 0.53297 0.53788 0.54228 0.54763 0.55210 0.55814 0.55999 0.56379 0.57071 0.57211 0.57633 0.58968 0.59393 0.60564 0.61290 0.61336 0.63092 0.63882 0.64479 0.65221 0.66888 0.67501 0.68516 0.69836 0.71262 0.71522 0.71799 0.73117 0.73331 0.74132 0.74778 0.74967 0.75587 0.76189 0.77790 0.78390 0.79360 0.80016 0.80603 0.81601 0.82226 0.83422 0.84841 0.85623 0.85923 0.86333 0.86441 0.87555 0.87955 0.88823 0.89559 0.89949 0.91126 0.91476 0.94167 0.95003 0.95230 0.96134 0.96568 0.97452 0.98009 0.98150 0.98872 0.99770 1.00286 1.00666 1.00974 1.01439 1.02868 1.03123 1.04236 1.04744 1.05370 1.06064 1.06529 1.07206 1.07907 1.08926 1.09518 1.10367 1.11294 1.12121 1.12359 1.13515 1.14118 1.14214 1.14675 1.16037 1.16812 1.17082 1.17988 1.19020 1.19992 1.20531 1.20610 1.21085 1.22586 1.23529 1.23572 1.25103 1.25840 1.26078 1.26377 1.27024 1.27629 1.27968 1.28622 1.29109 1.30824 1.31372 1.31967 1.33015 1.33147 1.33605 1.34548 1.35220 1.36801 1.37189 1.37475 1.38717 1.39331 1.39685 1.40180 1.40777 1.41768 1.42821 1.43479 1.43906 1.44507 1.45370 1.45818 1.46771 1.47215 1.48039 1.48263 1.49184 1.49995 1.50712 1.51197 1.51429 1.53071 1.53550 1.53818 1.55141 1.55418 1.55920 1.56564 1.56970 1.57576 1.58339 1.58889 1.59321 1.59581 1.60616 1.61778 1.62989 1.63295 1.63690 1.64259 1.66300 1.66657 1.67175 1.68571 1.69495 1.69826 1.70342 1.70872 1.71991 1.72667 1.73705 1.74650 1.75417 1.76827 1.77552 1.77725 1.78931 1.79701 1.80225 1.81150 1.81613 1.82454 1.83403 1.86172 1.87598 1.88631 1.89140 1.91148 1.93561 1.93943 1.97100 1.98965 1.99080 2.00363 2.01410 2.02714 2.04561 2.05688 2.06832 2.07131 2.09884 2.11627 2.11834 2.13553 2.15563 2.18100 2.18835 2.19944 2.23405 2.24224 2.25896 2.26470 2.29638 2.30685 2.32473 2.32699 2.35144 2.36560 2.38275 2.40132 2.43002 2.43336 2.44659 2.45300 2.46958 2.50198 2.50584 2.53128 2.53998 2.56020 2.56546 2.57971 2.58075 2.59392 2.60230 2.62122 2.62787 2.64645 2.65326 2.67926 2.68766 2.70744 2.71198 2.71440 2.72530 2.73680 2.75134 2.75914 2.77450 2.78705 2.79197 2.79913 2.80304 2.81403 2.85173 2.85374 2.86641 2.87362 2.88214 2.89538 2.90182 2.90234 2.90702 2.90862 2.92263 2.93412 2.93890 2.95283 2.95937 2.97170 2.97930 2.98481 2.98882 3.00143 3.01921 3.02695 3.03533 3.04359 3.04876 3.05126 3.05814 3.06221 3.06455 3.07315 3.08546 3.09586 3.10396 3.10808 3.11478 3.12617 3.13013 3.14144 3.15038 3.15252 3.16116 3.16419 3.16887 3.17337 3.17975 3.18510 3.19068 3.19550 3.20042 3.20307 3.20935 3.21284 3.22408 3.22705 3.23176 3.25301 3.26044 3.26904 3.27113 3.28068 3.28357 3.29587 3.30637 3.31085 3.31878 3.32967 3.33375 3.34086 3.35064 3.35509 3.36460 3.36689 3.37109 3.38610 3.38689 3.40056 3.41398 3.41933 3.42397 3.42878 3.43216 3.43431 3.44203 3.44452 3.45585 3.45639 3.46575 3.47491 3.48251 3.49109 3.49946 3.50391 3.51087 3.52948 3.53860 3.55249 3.55836 3.56975 3.57628 3.57695 3.58457 3.58996 3.59386 3.59899 3.61020 3.61777 3.62232 3.63347 3.64868 3.65828 3.66081 3.66671 3.67201 3.67844 3.70183 3.70763 3.72150 3.72933 3.75042 3.75565 3.76296 3.76547 3.77031 3.78774 3.79302 3.79586 3.81063 3.81491 3.83802 3.84535 3.84722 3.86305 3.87170 3.87489 3.87677 3.88569 3.91272 3.91872 3.92676 3.93237 3.94166 3.95742 3.96261 3.96654 3.97927 3.98419 3.98924 4.00689 4.01361 4.02593 4.02849 4.03935 4.05828 4.06231 4.07103 4.08068 4.08933 4.10252 4.11058 4.11515 4.12691 4.12856 4.13310 4.14694 4.15317 4.15706 4.16952 4.18905 4.19259 4.20753 4.21493 4.21621 4.22010 4.23058 4.23573 4.23874 4.24328 4.24589 4.24728 4.25430 4.26699 4.27085 4.27335 4.28173 4.28506 4.29448 4.30763 4.31525 4.32092 4.32532 4.33565 4.33921 4.35318 4.36410 4.37041 4.37563 4.38864 4.40100 4.42520 4.42889 4.45055 4.45664 4.46521 4.47840 4.49245 4.49549 4.51954 4.52879 4.53963 4.57507 4.58227 4.59420 4.64811 4.65458 4.65979 4.67717 4.68073 4.69093 4.69753 4.70279 4.71308 4.71978 4.72975 4.74503 4.74553 4.75375 4.76040 4.77256 4.77741 4.79501 4.80029 4.80388 4.81778 4.83040 4.85496 4.86707 4.87336 4.87641 4.88477 4.91269 4.91964 4.92648 4.95223 4.96177 4.96565 5.03605 5.03956 5.05250 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-641.6750 -450.3427 -3.3090 -12.0884 34.9802 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-808.6608556 S2=0.784135 S2-1=0. S2A=0.750738 RMSD=7.783e-09 Dipole=-0.0567276,0.7902347,0.3115004 Quadrupole=-2.7044687,0.8183721,1.8860966,-3.0153848,-1.4805326,0.7148382 PG=C01 [X(C11H20B1I1N1)] 0 2.1990279079 1.2865294334 1.0896986488 0 2.2921413902 2.6435576901 0.950308548 0 2.3603229231 3.2438563818 -0.3258061221 0 2.3371250158 2.3719046409 -1.4378445251 0 2.2417500281 1.0185494784 -1.2744306333 0 2.1611729214 0.4153179257 -0.0099344695 0 2.4353483145 4.3239075284 -0.4470691234 0 2.1608846251 0.8149174339 2.0688087086 0 2.3161951074 3.252363879 1.8562437832 0 2.3900656671 2.7635902785 -2.4553731324 0 2.2136122361 0.3413098638 -2.1244332334 0 1.8946665133 -1.6185956465 1.6107473415 0 2.0875998828 -1.9434810595 -1.1375163571 0 1.0458316889 -1.1729392944 2.1569292006 0 1.2760786148 -1.7011307137 -1.8449059788 0 2.0343101051 -1.0206506532 0.1495299038 0 -1.7676347285 -0.8726603764 -0.3366551152 0 -2.0595404573 1.1493725198 0.5322614074 0 -1.4411416384 1.1378699582 1.9244709688 0 -1.9163573538 0.3927041448 2.5782384563 0 -0.3613937541 0.9401374201 1.8823915064 0 -1.5822679426 2.133558165 2.3793459891 0 -1.3546978138 2.1437566742 -0.3810417792 0 -0.2783015113 1.9407635628 -0.4557882403 0 -1.7834389023 2.1416105316 -1.3932778072 0 -1.4773366337 3.1562851766 0.0406760972 0 -3.5608817919 1.4048105364 0.5899136304 0 -4.0171696262 1.3815843723 -0.4098440356 0 -4.0763968898 0.672075084 1.2269340915 0 -3.7291598041 2.4079881331 1.0182371091 0 3.0348816713 -1.8137474204 -1.6903242442 0 2.7975104304 -1.4228068285 2.2166207075 0 1.9948508392 -3.0085525836 -0.8834546585 0 1.7395455452 -2.7061876166 1.5945640572