Gaussian 16 GINC-BATMAN-NODE4 BREMOND E57 ES64L-G16RevC.01 29-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 47 47 258 (5D, 7F) def2SVP 84 84 C1[X(C10H18O2)] C1[X(C10H18O2)] RM06L def2SVP/W06 FOpt #P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) SCRF(smd, solvent=TetraHydroFuran) OPT FREQ INT(ultrafine) SCF(tight) 152.1058 0 1 AuxInfo=1/0/N:27,4,24,21,18,15,13,11,8,1,2,3/CRV:7.3,8.3,10.3,11.1/rA:30C3O1OCHHHCHHC3HC3HCHHCHHCHHCHHCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s8;s11;s11;s13;s13;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /home/bremond/src/gaussian/g16-C.01/g16/l1.exe "/tmp/65363.batman-master/Gau-126699.inp" -scrdir="/tmp/65363.batman-master/" nproc=16 mem=60000mb chk=E57.chk #P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) SCRF(smd, solvent=TetraHy 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-53,75=-5,82=40,124=31/1,2,3 4//1 5/5=2,32=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-53,75=-5,82=40,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=20/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 E57 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 12 16 16 12 1 1 1 12 1 1 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 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 (Enter /home/bremond/src/gaussian/g16-C.01/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 1 1 1 3 4 4 4 8 8 8 11 11 13 13 15 15 15 18 18 18 21 21 21 24 24 24 27 27 27 2 3 8 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.2158 1.354 1.54 1.4356 1.0928 1.0928 1.0898 1.096 1.096 1.54 1.0897 1.3384 1.0858 1.54 1.096 1.096 1.54 1.096 1.096 1.54 1.096 1.096 1.54 1.096 1.096 1.54 1.096 1.096 1.096 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 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 10 8 8 12 11 11 14 13 13 13 16 16 17 15 15 15 19 19 20 18 18 18 22 22 23 21 21 21 25 25 26 24 24 24 28 28 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 3 8 8 4 5 6 7 6 7 7 9 10 11 10 11 11 12 13 13 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 122.9193 124.561 112.5197 115.1297 110.6456 110.6456 105.6577 108.7126 110.585 110.585 111.3513 111.3513 111.3513 107.5275 107.5274 107.5274 114.385 127.6901 117.9249 122.8996 120.8431 116.2573 111.3513 111.3513 111.3513 107.5274 107.5275 107.5274 111.3513 111.3513 111.3513 107.5275 107.5274 107.5274 111.3513 111.3513 111.3513 107.5274 107.5275 107.5274 111.3513 111.3513 111.3513 107.5275 107.5274 107.5274 111.3513 111.3513 111.3513 107.5275 107.5274 107.5274 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 2 8 2 2 2 3 3 3 1 1 1 1 1 9 9 10 10 8 8 12 12 11 11 11 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 18 18 18 22 22 22 23 23 23 21 21 21 25 25 25 26 26 26 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 3 3 8 8 8 8 8 8 4 4 4 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 4 4 9 10 11 9 10 11 5 6 7 12 13 12 13 12 13 14 15 14 15 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 0.0 180.0 90.5 -149.5 -29.5 -89.5 30.5 150.5 -60.2764 60.2764 180.0 57.2379 -122.7621 -64.9982 115.0018 179.4741 -0.5259 0.0 180.0 180.0 0.0 90.5 -29.5 -149.5 -89.5 150.5 30.5 -103.7792 16.2208 136.2208 18.457 138.457 -101.543 133.9847 -106.0153 13.9847 -97.3585 22.6414 142.6414 140.4053 -99.5947 20.4053 24.8776 144.8776 -95.1224 -49.1065 70.8936 -169.1064 -171.3426 -51.3426 68.6574 73.1297 -166.8703 -46.8703 175.25 -64.75 55.25 53.0139 173.0139 -66.9861 -62.5139 57.4862 177.4861 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 270 A 258 A 426 270 658.3938897766 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 27705 LenC2= 6986 LenP2D= 17765. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 258 RedAO= T EigKep= 1.38D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 24 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00137 0.00184 0.00234 0.00240 0.00247 0.00263 0.00305 0.01354 0.01566 0.02278 0.02883 0.03237 0.03277 0.03326 0.03417 0.03623 0.04326 0.04655 0.04703 0.05013 0.05170 0.05252 0.05326 0.05532 0.07986 0.08503 0.08514 0.09347 0.09582 0.09961 0.10295 0.12077 0.12349 0.12445 0.12904 0.13228 0.14376 0.15300 0.15797 0.15991 0.16013 0.16019 0.16210 0.16516 0.16687 0.20003 0.20735 0.21549 0.21908 0.22178 0.23281 0.24761 0.26024 0.26696 0.28353 0.28442 0.28527 0.28758 0.30076 0.31656 0.33645 0.33906 0.34064 0.34110 0.34121 0.34129 0.34132 0.34134 0.34145 0.34146 0.34185 0.34225 0.34318 0.34398 0.34514 0.34641 0.34975 0.35116 0.35341 0.40061 0.55088 0.57587 0.97688 -4.43280297e-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 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 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 2.28317 2.53731 2.84312 2.68949 2.07580 2.07571 2.06793 2.08902 2.08065 2.81368 2.07451 2.52822 2.07964 2.81697 2.09032 2.08486 2.88076 2.08837 2.08749 2.86780 2.08919 2.08941 2.87046 2.08713 2.08695 2.86070 2.07766 2.08065 2.08070 2.15283 2.19860 1.93169 2.02150 1.94114 1.94065 1.85961 1.89490 1.91372 1.91361 1.85294 1.89604 1.98605 1.82561 1.94028 1.95335 2.02511 2.17958 2.07846 2.06655 2.19163 2.02489 1.90812 1.91717 1.97953 1.84520 1.89108 1.91770 1.90838 1.90604 1.98228 1.83611 1.91173 1.91358 1.90908 1.90905 1.98759 1.83321 1.90870 1.90985 1.90573 1.90522 1.98186 1.83379 1.91575 1.91560 1.95696 1.94748 1.94783 1.87029 1.87038 1.86587 -0.00008 3.12980 2.05142 -2.27688 -0.08831 -1.07808 0.87681 3.06537 -1.05612 1.05793 -3.14089 0.89681 -2.25482 -1.19418 1.93738 3.05457 -0.09706 0.02712 -3.13192 -3.12480 -0.00065 2.06691 0.04954 -2.10389 -1.09176 -3.10913 1.02063 -0.96964 1.03083 -3.11066 1.15231 -3.13040 -0.98871 -3.12277 -1.12230 1.01939 -0.99427 1.00478 -3.13560 -3.13344 -1.13440 1.00841 1.14327 -3.14088 -0.99807 -0.99806 0.99776 3.14116 -3.13961 -1.14378 0.99962 1.14431 3.14013 -0.99965 -3.14031 -1.04206 1.04428 1.00444 3.10269 -1.09416 -1.00263 1.09561 -3.10124 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 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00006 0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00004 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00007 0.00007 -0.00017 -0.00016 -0.00012 -0.00016 -0.00015 -0.00012 0.00009 0.00006 0.00007 -0.00010 -0.00021 -0.00001 -0.00011 -0.00008 -0.00018 0.00003 0.00016 -0.00008 0.00005 -0.00001 -0.00001 0.00000 0.00012 0.00012 0.00013 -0.00005 -0.00006 -0.00006 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 -0.00009 -0.00012 -0.00011 -0.00008 -0.00012 -0.00010 -0.00010 -0.00014 -0.00012 -0.00008 -0.00011 -0.00009 -0.00010 -0.00013 -0.00010 -0.00008 -0.00011 -0.00008 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00007 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00005 -0.00005 0.00005 -0.00004 0.00006 -0.00002 0.00004 -0.00008 0.00004 0.00002 -0.00004 -0.00003 0.00004 0.00003 -0.00002 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00009 -0.00007 -0.00018 -0.00013 -0.00007 -0.00001 0.00003 0.00010 0.00007 0.00008 0.00011 -0.00017 0.00006 -0.00006 0.00017 -0.00012 0.00012 -0.00006 -0.00032 0.00018 -0.00007 0.00028 0.00025 0.00032 0.00004 -0.00000 0.00007 -0.00008 -0.00008 -0.00010 -0.00005 -0.00005 -0.00006 -0.00000 0.00000 -0.00001 0.00026 0.00027 0.00028 0.00023 0.00024 0.00025 0.00023 0.00024 0.00025 0.00019 0.00020 0.00017 0.00021 0.00022 0.00019 0.00021 0.00022 0.00019 0.00009 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00004 0.00001 0.00005 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00011 0.00004 -0.00005 0.00008 -0.00004 0.00008 -0.00006 0.00010 -0.00004 0.00002 -0.00010 0.00008 0.00004 -0.00003 -0.00002 0.00002 0.00003 -0.00004 0.00002 -0.00003 -0.00004 -0.00001 0.00003 0.00003 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00017 -0.00000 -0.00035 -0.00029 -0.00019 -0.00018 -0.00012 -0.00002 0.00015 0.00014 0.00017 -0.00027 -0.00014 -0.00007 0.00006 -0.00020 -0.00007 -0.00004 -0.00016 0.00010 -0.00002 0.00027 0.00024 0.00032 0.00015 0.00012 0.00020 -0.00013 -0.00014 -0.00016 -0.00007 -0.00008 -0.00010 -0.00005 -0.00006 -0.00007 0.00017 0.00015 0.00017 0.00015 0.00013 0.00015 0.00013 0.00010 0.00012 0.00011 0.00009 0.00008 0.00011 0.00010 0.00009 0.00013 0.00011 0.00010 0.00009 0.00008 0.00007 0.00008 0.00008 0.00006 0.00008 0.00007 0.00006 2.28318 2.53731 2.84317 2.68951 2.07579 2.07570 2.06793 2.08901 2.08063 2.81366 2.07451 2.52822 2.07964 2.81698 2.09030 2.08485 2.88079 2.08837 2.08749 2.86778 2.08919 2.08941 2.87047 2.08713 2.08696 2.86069 2.07766 2.08065 2.08069 2.15286 2.19856 1.93170 2.02155 1.94110 1.94068 1.85962 1.89489 1.91373 1.91362 1.85284 1.89608 1.98600 1.82569 1.94025 1.95343 2.02505 2.17967 2.07842 2.06657 2.19152 2.02497 1.90817 1.91713 1.97951 1.84523 1.89111 1.91766 1.90840 1.90602 1.98224 1.83611 1.91175 1.91361 1.90906 1.90905 1.98761 1.83320 1.90870 1.90986 1.90572 1.90521 1.98185 1.83378 1.91577 1.91561 1.95697 1.94747 1.94783 1.87028 1.87039 1.86587 0.00009 3.12980 2.05107 -2.27717 -0.08851 -1.07826 0.87669 3.06535 -1.05596 1.05807 -3.14072 0.89654 -2.25497 -1.19425 1.93743 3.05438 -0.09713 0.02708 -3.13207 -3.12470 -0.00067 2.06718 0.04977 -2.10357 -1.09161 -3.10901 1.02084 -0.96977 1.03069 -3.11082 1.15224 -3.13048 -0.98880 -3.12282 -1.12236 1.01932 -0.99409 1.00492 -3.13543 -3.13329 -1.13428 1.00855 1.14339 -3.14078 -0.99795 -0.99795 0.99785 3.14124 -3.13949 -1.14368 0.99971 1.14443 3.14024 -0.99955 -3.14021 -1.04198 1.04435 1.00452 3.10276 -1.09410 -1.00255 1.09568 -3.10118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001362 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.472397e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 3 4 4 4 8 8 8 11 11 13 13 15 15 15 18 18 18 21 21 21 24 24 24 27 27 27 2 3 8 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.2082 1.3427 1.5045 1.4232 1.0985 1.0984 1.0943 1.1055 1.101 1.4889 1.0978 1.3379 1.1005 1.4907 1.1061 1.1033 1.5244 1.1051 1.1047 1.5176 1.1056 1.1057 1.519 1.1045 1.1044 1.5138 1.0994 1.101 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 10 8 8 12 11 11 14 13 13 13 16 16 17 15 15 15 19 19 20 18 18 18 22 22 23 21 21 21 25 25 26 24 24 24 28 28 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 3 8 8 4 5 6 7 6 7 7 9 10 11 10 11 11 12 13 13 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 123.3479 125.9706 110.6776 115.8235 111.219 111.1911 106.548 108.5699 109.6483 109.6416 106.1659 108.6352 113.7923 104.6 111.1701 111.9189 116.0304 124.8805 119.0867 118.4048 125.5709 116.0174 109.3275 109.8455 113.4187 105.7224 108.3509 109.876 109.342 109.2083 113.5764 105.2014 109.5339 109.6402 109.3821 109.3806 113.8806 105.0353 109.3606 109.4263 109.1904 109.1611 113.552 105.0682 109.7641 109.7561 112.1254 111.5825 111.6024 107.1597 107.1647 106.9066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 2 3 3 3 1 1 1 1 1 9 9 10 10 8 8 12 12 11 11 11 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 18 18 18 22 22 22 23 23 23 21 21 21 25 25 25 26 26 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 3 3 8 8 8 8 8 8 4 4 4 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 4 4 9 10 11 9 10 11 5 6 7 12 13 12 13 12 13 14 15 14 15 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -0.0045 179.3243 117.5375 -130.4554 -5.0601 -61.7697 50.2374 175.6327 -60.511 60.6151 -179.9598 51.3835 -129.1918 -68.4212 111.0034 175.0142 -5.5611 1.5539 -179.4456 -179.0377 -0.0371 118.4251 2.8383 -120.544 -62.5531 -178.1399 58.4778 -55.5561 59.0624 -178.2278 66.0228 -179.3587 -56.6489 -178.9217 -64.3031 58.4067 -56.9672 57.5694 -179.6567 -179.533 -64.9964 57.7775 65.5043 -179.9591 -57.1852 -57.1849 57.1675 179.9752 -179.8862 -65.5338 57.2739 65.564 179.9164 -57.2759 -179.9262 -59.7055 59.8326 57.5501 177.7709 -62.691 -57.4467 62.7741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0011733125 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 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 0 152.1058 AuxInfo=1/0/N:27,4,24,21,18,15,13,11,8,1,2,3/CRV:7.3,8.3,10.3,11.1/rA:30C3O1OCHHHCHHC3HC3HCHHCHHCHHCHHCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s8;s11;s11;s13;s13;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.215753 0.000000 1.353973 2.258420 0.000000 2.354847 2.639170 1.435650 0.000000 2.654392 2.631331 2.088425 1.092764 0.000000 2.654392 2.631331 2.088425 1.092764 1.776084 0.000000 3.238582 3.700655 2.023191 1.089807 1.794226 1.794226 0.000000 1.540000 2.444147 2.408744 3.732469 4.085144 4.085144 4.430827 0.000000 2.191276 2.995358 2.936614 4.230405 4.378911 4.774991 4.875928 1.095951 0.000000 2.191276 3.273443 2.538891 3.950287 4.524112 4.315942 4.431090 1.095951 1.767958 0.000000 2.543645 2.888957 3.688469 4.848252 5.172408 4.923917 5.668601 1.540000 2.142263 2.142263 0.000000 2.829673 2.743167 4.142322 5.120381 5.245422 5.148876 6.057114 2.223664 2.565660 3.087665 1.089683 0.000000 3.652833 4.034846 4.631235 5.808640 6.283770 5.766753 6.547414 2.585154 3.221247 2.688369 1.338353 2.084360 0.000000 4.021766 4.629115 4.737827 5.977122 6.596875 5.963783 6.568805 2.886054 3.562192 2.548522 2.132816 3.075675 1.085829 0.000000 4.895624 4.984677 5.993584 7.051417 7.454391 6.874644 7.870150 3.984640 4.518619 4.220750 2.505226 2.662574 1.540000 2.242805 0.000000 5.571023 5.700984 6.694273 7.830046 8.168547 7.753221 8.643681 4.483189 4.788954 4.732769 3.045373 3.106951 2.191276 2.797548 1.095951 0.000000 4.844276 4.662851 6.048849 6.951258 7.247686 6.688444 7.862568 4.208010 4.750833 4.665797 2.685545 2.432868 2.191276 3.094164 1.095951 1.767958 0.000000 5.888811 6.012426 6.829580 7.823393 8.370416 7.509026 8.562992 5.074829 5.758736 5.071214 3.739556 4.057935 2.543645 2.694532 1.540000 2.142263 2.142263 0.000000 6.723201 6.944730 7.628142 8.707975 9.272295 8.458546 9.402043 5.741682 6.320502 5.638136 4.448176 4.820894 3.169399 3.120506 2.191276 2.293263 2.960473 1.095951 0.000000 5.589521 5.822829 6.362029 7.323020 7.984505 6.969554 7.975062 4.868948 5.685151 4.690378 3.755915 4.284484 2.556592 2.376660 2.191276 2.979865 2.805600 1.095951 1.767958 0.000000 6.689911 6.558229 7.689818 8.496273 8.985818 8.022500 9.304846 6.133539 6.860740 6.275250 4.734548 4.782512 3.764053 4.101044 2.543645 3.107706 2.479699 1.540000 2.142263 2.142263 0.000000 6.490417 6.284843 7.409466 8.069184 8.594466 7.480009 8.861404 6.165181 7.008284 6.300066 4.886909 4.948545 4.047475 4.353193 3.118124 3.910921 2.899865 2.191276 2.987770 2.312418 1.095951 0.000000 6.747867 6.471460 7.870385 8.645297 9.009753 8.193737 9.534589 6.228527 6.856647 6.546870 4.744178 4.547637 3.972685 4.551424 2.577841 2.973864 2.142389 2.191276 2.763762 3.004629 1.095951 1.767957 0.000000 8.166965 8.084825 9.116659 9.943359 10.479093 9.451157 10.706708 7.531411 8.234105 7.570064 6.146127 6.246240 5.053182 5.208136 3.803656 4.093123 3.899306 2.543645 2.499634 3.053786 1.540000 2.142263 2.142263 0.000000 8.556207 8.549796 9.537166 10.474038 10.990718 10.074834 11.233812 7.748178 8.342671 7.766540 6.335606 6.449735 5.183438 5.307447 3.866842 3.863577 4.123336 2.725949 2.264283 3.419415 2.191276 3.064627 2.581401 1.095951 0.000000 8.432182 8.439037 9.255863 10.064695 10.695483 9.539979 10.747088 7.820556 8.596489 7.721476 6.550183 6.798102 5.388863 5.342441 4.359414 4.753410 4.593619 2.896420 2.791832 3.036343 2.191276 2.439280 3.059489 1.095951 1.767958 0.000000 9.147289 8.889620 10.150247 10.849745 11.314742 10.268712 11.668103 8.662117 9.363872 8.816849 7.235775 7.158192 6.283975 6.577278 4.948227 5.215374 4.756234 3.903552 3.974982 4.433953 2.543645 2.822567 2.647344 1.540000 2.142263 2.142263 0.000000 10.171623 9.954453 11.154145 11.881501 12.372144 11.303848 12.676003 9.625586 10.310512 9.726893 8.199995 8.160195 7.181098 7.394343 5.837990 5.998768 5.741491 4.713425 4.579072 5.220763 3.502241 3.827183 3.659854 2.191276 2.449334 2.509604 1.095951 0.000000 9.111446 8.782924 10.058907 10.631374 11.109527 9.959045 11.437936 8.799057 9.582084 8.961899 7.440503 7.355343 6.569863 6.864721 5.358094 5.809032 5.058511 4.309096 4.588474 4.645875 2.845813 2.687568 3.019246 2.191276 3.066008 2.477102 1.095951 1.767958 0.000000 9.120245 8.769876 10.218226 10.911056 11.277494 10.361393 11.793813 8.642971 9.264139 8.922467 7.158880 6.926624 6.326681 6.780154 4.888434 5.043535 4.530374 4.146134 4.272162 4.859947 2.771044 3.178448 2.417049 2.191276 2.539428 3.068256 1.095951 1.767958 1.767957 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:27,4,24,21,18,15,13,11,8,1,2,3/CRV:7.3,8.3,10.3,11.1/rA:30C3O1OCHHHCHHC3HC3HCHHCHHCHHCHHCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s8;s11;s11;s13;s13;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1315788 0.2247022 0.2143657 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 0 152.1058 AuxInfo=1/0/N:27,4,24,21,18,15,13,11,8,1,2,3/CRV:7.3,8.3,10.3,11.1/rA:30C3O1OCHHHCHHC3HC3HCHHCHHCHHCHHCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s8;s11;s11;s13;s13;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.208199 0.000000 1.342688 2.246356 0.000000 2.343749 2.640842 1.423215 0.000000 2.660462 2.649686 2.088976 1.098465 0.000000 2.660758 2.650656 2.088603 1.098419 1.783717 0.000000 3.236975 3.708036 2.027364 1.094301 1.792342 1.792231 0.000000 1.504515 2.420475 2.343717 3.667198 4.041170 4.048443 4.368543 0.000000 2.100412 3.066543 2.582873 3.916957 4.156349 4.548485 4.476224 1.105460 0.000000 2.129434 3.154814 2.533971 3.902245 4.524566 4.206063 4.425130 1.101031 1.745830 0.000000 2.507572 2.842820 3.674216 4.848504 5.083132 5.053091 5.684878 1.488934 2.151233 2.157109 0.000000 2.795969 2.758988 4.068590 5.067985 5.071509 5.286490 5.994729 2.203783 2.627591 3.113903 1.097781 0.000000 3.632413 3.956632 4.710720 5.915235 6.275905 5.997874 6.705646 2.507021 3.180872 2.668091 1.337874 2.103090 0.000000 3.922715 4.453415 4.777748 6.037264 6.568284 6.096926 6.705256 2.724821 3.411665 2.418312 2.098040 3.074188 1.100499 0.000000 4.903171 4.974137 6.084416 7.205919 7.470206 7.211628 8.066456 3.907186 4.503301 4.158200 2.516402 2.750361 1.490678 2.207351 0.000000 5.685600 5.892190 6.792435 8.005950 8.284611 8.097752 8.805637 4.503659 4.917874 4.663661 3.209133 3.488763 2.130059 2.566954 1.106147 0.000000 4.965485 4.845945 6.238251 7.268958 7.371870 7.303536 8.199144 4.132580 4.639221 4.640028 2.644478 2.411804 2.134464 3.101505 1.103259 1.761285 0.000000 5.645717 5.573093 6.803995 7.800395 8.149071 7.597671 8.676987 4.867617 5.659931 4.952985 3.599000 3.876563 2.520388 2.853242 1.524431 2.146912 2.164411 0.000000 5.882078 5.972428 6.905321 7.948198 8.432216 7.722766 8.736734 5.026328 5.844534 4.865199 3.966986 4.497610 2.740405 2.622357 2.158964 2.512296 3.075692 1.105118 0.000000 5.225173 4.976896 6.398343 7.242624 7.573679 6.921656 8.163173 4.730344 5.644509 4.876196 3.554003 3.749124 2.764806 3.168664 2.156897 3.062833 2.519331 1.104651 1.755489 0.000000 7.036793 6.855353 8.244913 9.207024 9.480613 8.985876 10.119943 6.271493 6.990617 6.426886 4.906703 4.980268 3.876672 4.266691 2.545100 2.753180 2.789555 1.517573 2.155421 2.156431 0.000000 7.093241 6.776604 8.372860 9.271887 9.418577 9.076087 10.241655 6.424219 7.087659 6.758511 4.980864 4.808354 4.170727 4.795041 2.769868 3.065420 2.556819 2.153799 3.070034 2.521650 1.105551 0.000000 7.590051 7.537721 8.765984 9.832006 10.121365 9.699252 10.703442 6.645924 7.249570 6.750700 5.284894 5.414340 4.156004 4.453432 2.774539 2.520929 3.110452 2.153869 2.516903 3.070676 1.105670 1.754694 0.000000 7.990094 7.732222 9.152185 10.009801 10.342363 9.642501 10.915921 7.365938 8.192176 7.421046 6.097337 6.222559 5.065170 5.291302 3.909255 4.177077 4.207417 2.544944 2.780526 2.777470 1.518981 2.154755 2.155687 0.000000 8.157077 8.022304 9.226204 10.123210 10.564780 9.738402 10.961531 7.471023 8.320857 7.362056 6.320697 6.626342 5.177450 5.169922 4.196779 4.376985 4.740194 2.770696 2.547600 3.088735 2.151758 3.067213 2.517317 1.104462 0.000000 7.696500 7.311650 8.853054 9.579906 9.893344 9.117934 10.510789 7.273693 8.179180 7.368350 6.067942 6.140424 5.188284 5.465879 4.192659 4.710293 4.395939 2.770064 3.094555 2.543813 2.151311 2.515599 3.067561 1.104369 1.753183 0.000000 9.372271 9.060220 10.573245 11.422215 11.695104 11.061940 12.353965 8.732020 9.501492 8.843429 7.393564 7.406328 6.380673 6.666983 5.082114 5.177360 5.213749 3.898796 4.193402 4.191783 2.537044 2.765975 2.767071 1.513817 2.154581 2.154408 0.000000 10.101185 9.756588 11.268356 12.055746 12.363950 11.615518 12.976739 9.535439 10.361401 9.592450 8.252030 8.300948 7.237726 7.448826 6.021239 6.167326 6.200450 4.719820 4.883111 4.879643 3.498306 3.779735 3.781503 2.180401 2.505594 2.504780 1.099450 0.000000 9.458491 9.042146 10.716095 11.514185 11.685516 11.171009 12.493496 8.889826 9.623252 9.132687 7.492379 7.342338 6.612523 7.062636 5.250209 5.403512 5.147309 4.232209 4.767261 4.429308 2.815741 2.590590 3.133539 2.174885 3.083823 2.531528 1.101033 1.770696 0.000000 9.841106 9.631786 11.029948 11.974790 12.265034 11.688094 12.879136 9.054384 9.746070 9.128427 7.701344 7.757957 6.604930 6.834958 5.254607 5.114092 5.448019 4.233449 4.429295 4.766740 2.817025 3.134491 2.593165 2.175151 2.531460 3.083839 1.101058 1.770773 1.769097 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:27,4,24,21,18,15,13,11,8,1,2,3/CRV:7.3,8.3,10.3,11.1/rA:30C3O1OCHHHCHHC3HC3HCHHCHHCHHCHHCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s8;s11;s11;s13;s13;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6636872 0.2159690 0.2068033 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 30 MxSgA2= 30. def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.7990186581 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011672642 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.4032734807 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011564344 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 659.9699489016 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011432164 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 661.4139533043 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011508549 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 659.8484433323 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011435234 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.6716779275 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011473188 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.6833236114 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011489585 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.6091763578 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011482851 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.5449746531 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011480133 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.5343692796 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011479842 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.5351302829 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011482404 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.6345563538 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011490764 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.9907552083 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011520738 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.7542991663 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011499664 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.6986197761 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011494279 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.9150666277 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011515513 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.8537631343 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011509561 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.7561245146 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011500396 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.8700942924 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011511037 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.8345484864 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011507684 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.8297607921 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011506986 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.8656200644 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011510628 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.8749722212 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011511246 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 27705 LenC2= 6947 LenP2D= 17699. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 258 RedAO= T EigKep= 1.08D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -541.534932199498 -541.639401940909 -0.104469741411 -541.824168804707 -0.184766863798 -541.517702927234 0.306465877474 -541.843261034295 -0.325558107061 -541.873835094712 -0.030574060417 -541.873906687338 -0.000071592626 -541.873923270792 -0.000016583454 -541.873924187042 -0.000000916250 -541.873924218804 -0.000000031762 -541.873924220715 -0.000000001911 -541.873924221985 -0.000000001270 -541.873924222028 -0.000000000042 -541.873924222 13 5.363546017229e+02 -2.575824748004e+03 8.392086705192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864165820 LenY= 7864092479 Requested convergence on RMS density matrix=1.00D-08 within 128 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. -2.87961854e-01 -2.93639179e-01 -5.99308028e-01 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 6 8 8 6 1 1 1 6 1 1 6 1 6 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 0.002735676 0.002614311 -0.003756867 0.000298040 -0.011834396 -0.008806171 -0.000074266 0.011612807 -0.004637939 0.000459308 0.000647329 -0.010297951 0.002813289 0.000675738 0.001930948 -0.002870163 0.000719582 0.001740125 -0.000010739 -0.002276816 0.002022452 -0.027023331 0.021036904 0.000647594 0.006082281 -0.003103394 0.004514616 0.003051077 -0.006030415 0.003097757 0.009615304 -0.021019632 0.010094822 0.001710952 0.004658074 0.002574038 0.006479269 0.032769960 -0.000594828 -0.001386921 -0.008057550 -0.002080052 -0.011731298 -0.031984363 0.002311485 0.006106772 0.001524485 -0.001607245 0.007381761 -0.000692363 0.002528799 0.000627367 0.017793150 0.013654289 0.001525778 -0.004243681 -0.003288653 0.000666504 -0.005283491 -0.001670585 -0.016349803 -0.006050368 -0.025523683 0.002814257 0.000411920 0.005807868 0.004090664 0.002056426 0.001035397 -0.001817883 0.022998909 0.019299011 0.003732865 -0.003404078 -0.003698834 -0.000296879 -0.006429674 -0.002368732 0.002613059 -0.013252668 -0.005125400 -0.002257530 0.001378337 -0.000785593 -0.001029862 0.000539828 0.003010144 0.002044452 0.002225129 -0.000026813 0.032769960 0.009293960 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) Closed 1 1 1 -541.895213444021 -541.895227720920 -0.000014276899 -541.895227769563 -0.000000048643 -541.895227773029 -0.000000003466 -541.895227786926 -0.000000013897 -541.895227786987 -0.000000000060 -541.895227787013 -0.000000000026 -541.895227787 7 5.365275498915e+02 -2.580847128641e+03 8.415560342656e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864165820 LenY= 7864092479 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) PT10238.400S 2021-04-29T21:01:00.000+02:00 -3.66155146e-01 -4.32748958e-01 -5.11160925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -541.8952278 4.318E-9 3.7E-6 -0.3567888,2.559106,-2.2023172,-3.2235949,2.6156657,-4.4086048 C01 [X(C10H18O2)] 0.3228309 -0.5812882 -0.3748479 -0.000007437 -0.000009923 0.000000225 -0.000002631 0.000010310 0.000003386 0.000009159 0.000003953 0.000004740 -0.000007644 -0.000007759 0.000000185 -0.000002269 0.000000263 -0.000000314 0.000001910 -0.000000737 0.000000605 0.000000344 0.000000344 0.000001336 0.000000431 0.000000884 -0.000013917 -0.000000426 0.000003995 0.000008398 0.000000601 0.000001328 0.000004022 0.000001469 -0.000002374 0.000000494 -0.000001641 0.000001159 0.000003352 -0.000002817 -0.000000541 -0.000003602 0.000003139 -0.000000778 0.000001568 0.000008740 0.000009111 -0.000002087 -0.000000268 0.000000670 0.000005179 -0.000001389 -0.000000092 0.000002251 -0.000006918 -0.000000534 -0.000001232 0.000001576 0.000000101 -0.000000202 0.000001404 -0.000002185 -0.000000812 0.000002194 -0.000002948 -0.000001200 0.000000441 0.000000557 0.000000561 0.000001406 0.000001199 0.000000393 -0.000002302 0.000002881 -0.000002894 0.000002383 -0.000001965 -0.000001998 -0.000000349 -0.000001994 -0.000001660 -0.000000007 -0.000002438 -0.000002923 0.000000479 -0.000000970 -0.000002201 -0.000000450 -0.000001270 -0.000000703 0.000000871 -0.000000248 -0.000000952 152.1058 AuxInfo=1/0/N:27,4,24,21,18,15,13,11,8,1,2,3/CRV:7.3,8.3,10.3,11.1/rA:30C3O1OCHHHCHHC3HC3HCHHCHHCHHCHHCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s8;s11;s11;s13;s13;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BATMAN-NODE4 BREMOND E57 ES64L-G16RevC.01 84 C1[X(C10H18O2)] RM06L def2SVP/W06 Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2SVP/W06 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 0 152.1058 AuxInfo=1/0/N:27,4,24,21,18,15,13,11,8,1,2,3/CRV:7.3,8.3,10.3,11.1/rA:30C3O1OCHHHCHHC3HC3HCHHCHHCHHCHHCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s8;s11;s11;s13;s13;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; E57 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 12 16 16 12 1 1 1 12 1 1 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l101.exe) Structure from the checkpoint file: "E57.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 1 1 1 3 4 4 4 8 8 8 11 11 13 13 15 15 15 18 18 18 21 21 21 24 24 24 27 27 27 2 3 8 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.2082 1.3427 1.5045 1.4232 1.0985 1.0984 1.0943 1.1055 1.101 1.4889 1.0978 1.3379 1.1005 1.4907 1.1061 1.1033 1.5244 1.1051 1.1047 1.5176 1.1056 1.1057 1.519 1.1045 1.1044 1.5138 1.0994 1.101 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 10 8 8 12 11 11 14 13 13 13 16 16 17 15 15 15 19 19 20 18 18 18 22 22 23 21 21 21 25 25 26 24 24 24 28 28 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 3 8 8 4 5 6 7 6 7 7 9 10 11 10 11 11 12 13 13 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 123.3479 125.9706 110.6776 115.8235 111.219 111.1911 106.548 108.5699 109.6483 109.6416 106.1659 108.6352 113.7923 104.6 111.1701 111.9189 116.0304 124.8805 119.0867 118.4048 125.5709 116.0174 109.3275 109.8455 113.4187 105.7224 108.3509 109.876 109.342 109.2083 113.5764 105.2014 109.5339 109.6402 109.3821 109.3806 113.8806 105.0353 109.3606 109.4263 109.1904 109.1611 113.552 105.0682 109.7641 109.7561 112.1254 111.5825 111.6024 107.1597 107.1647 106.9066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 8 2 2 2 3 3 3 1 1 1 1 1 9 9 10 10 8 8 12 12 11 11 11 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 18 18 18 22 22 22 23 23 23 21 21 21 25 25 25 26 26 26 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 3 3 8 8 8 8 8 8 4 4 4 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 4 4 9 10 11 9 10 11 5 6 7 12 13 12 13 12 13 14 15 14 15 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -0.0045 179.3243 117.5375 -130.4554 -5.0601 -61.7697 50.2374 175.6327 -60.511 60.6151 -179.9598 51.3835 -129.1918 -68.4212 111.0034 175.0142 -5.5611 1.5539 -179.4456 -179.0377 -0.0371 118.4251 2.8383 -120.544 -62.5531 -178.1399 58.4778 -55.5561 59.0624 -178.2278 66.0228 -179.3587 -56.6489 -178.9217 -64.3031 58.4067 -56.9672 57.5694 -179.6567 -179.533 -64.9964 57.7775 65.5043 -179.9591 -57.1852 -57.1849 57.1675 179.9752 -179.8862 -65.5338 57.2739 65.564 179.9164 -57.2759 -179.9262 -59.7055 59.8326 57.5501 177.7709 -62.691 -57.4467 62.7741 -177.6878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00211 0.00224 0.00234 0.00253 0.00257 0.00299 0.00343 0.01612 0.02076 0.02259 0.03111 0.03200 0.03370 0.03656 0.03686 0.03698 0.03760 0.03769 0.04023 0.04132 0.04272 0.04273 0.04453 0.05117 0.06753 0.07046 0.07328 0.07704 0.07742 0.08011 0.08060 0.09449 0.10376 0.10642 0.11386 0.11640 0.12074 0.12447 0.12776 0.13020 0.13593 0.14677 0.15505 0.15587 0.16698 0.17249 0.18245 0.18498 0.18631 0.20144 0.21552 0.22913 0.24912 0.25734 0.29427 0.30044 0.31165 0.32187 0.32651 0.32663 0.32682 0.32808 0.32856 0.32919 0.33178 0.33227 0.33535 0.33672 0.34046 0.34049 0.34062 0.34158 0.34373 0.34416 0.34570 0.34734 0.34965 0.35542 0.36576 0.38348 0.48082 0.63992 0.90772 Angle between quadratic step and forces= 78.32 degrees. 1 2 0.00076654 0.00000060 0.00000052 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.28317 2.53731 2.84312 2.68949 2.07580 2.07571 2.06793 2.08902 2.08065 2.81368 2.07451 2.52822 2.07964 2.81697 2.09032 2.08486 2.88076 2.08837 2.08749 2.86780 2.08919 2.08941 2.87046 2.08713 2.08695 2.86070 2.07766 2.08065 2.08070 2.15283 2.19860 1.93169 2.02150 1.94114 1.94065 1.85961 1.89490 1.91372 1.91361 1.85294 1.89604 1.98605 1.82561 1.94028 1.95335 2.02511 2.17958 2.07846 2.06655 2.19163 2.02489 1.90812 1.91717 1.97953 1.84520 1.89108 1.91770 1.90838 1.90604 1.98228 1.83611 1.91173 1.91358 1.90908 1.90905 1.98759 1.83321 1.90870 1.90985 1.90573 1.90522 1.98186 1.83379 1.91575 1.91560 1.95696 1.94748 1.94783 1.87029 1.87038 1.86587 -0.00008 3.12980 2.05142 -2.27688 -0.08831 -1.07808 0.87681 3.06537 -1.05612 1.05793 -3.14089 0.89681 -2.25482 -1.19418 1.93738 3.05457 -0.09706 0.02712 -3.13192 -3.12480 -0.00065 2.06691 0.04954 -2.10389 -1.09176 -3.10913 1.02063 -0.96964 1.03083 -3.11066 1.15231 -3.13040 -0.98871 -3.12277 -1.12230 1.01939 -0.99427 1.00478 -3.13560 -3.13344 -1.13440 1.00841 1.14327 -3.14088 -0.99807 -0.99806 0.99776 3.14116 -3.13961 -1.14378 0.99962 1.14431 3.14013 -0.99965 -3.14031 -1.04206 1.04428 1.00444 3.10269 -1.09416 -1.00263 1.09561 -3.10124 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 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 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 0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00007 0.00006 0.00002 0.00004 -0.00005 0.00010 -0.00005 0.00002 -0.00009 0.00007 0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00003 -0.00000 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00023 0.00021 0.00109 0.00114 0.00110 0.00112 0.00117 0.00113 0.00026 0.00023 0.00025 0.00009 0.00013 0.00012 0.00016 0.00001 0.00005 -0.00001 -0.00008 0.00004 -0.00004 0.00036 0.00033 0.00041 0.00029 0.00025 0.00034 -0.00013 -0.00013 -0.00015 -0.00006 -0.00007 -0.00009 -0.00005 -0.00006 -0.00008 0.00015 0.00013 0.00015 0.00012 0.00010 0.00013 0.00010 0.00008 0.00010 0.00005 0.00003 0.00003 0.00005 0.00004 0.00004 0.00007 0.00005 0.00005 0.00007 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00004 0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00007 0.00006 0.00002 0.00004 -0.00005 0.00010 -0.00005 0.00002 -0.00009 0.00007 0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00003 -0.00000 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00023 0.00021 0.00109 0.00114 0.00110 0.00112 0.00117 0.00113 0.00026 0.00023 0.00025 0.00009 0.00013 0.00012 0.00016 0.00001 0.00005 -0.00001 -0.00008 0.00004 -0.00004 0.00036 0.00033 0.00041 0.00029 0.00025 0.00034 -0.00013 -0.00013 -0.00015 -0.00006 -0.00007 -0.00009 -0.00005 -0.00006 -0.00008 0.00015 0.00013 0.00015 0.00012 0.00010 0.00013 0.00010 0.00008 0.00010 0.00005 0.00003 0.00003 0.00005 0.00004 0.00004 0.00007 0.00005 0.00005 0.00007 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00004 2.28317 2.53731 2.84315 2.68949 2.07580 2.07570 2.06793 2.08900 2.08065 2.81366 2.07451 2.52822 2.07964 2.81698 2.09030 2.08486 2.88078 2.08837 2.08749 2.86779 2.08919 2.08941 2.87046 2.08713 2.08696 2.86069 2.07766 2.08065 2.08070 2.15284 2.19858 1.93170 2.02152 1.94111 1.94066 1.85963 1.89489 1.91373 1.91362 1.85295 1.89600 1.98598 1.82567 1.94031 1.95339 2.02506 2.17968 2.07840 2.06657 2.19154 2.02496 1.90817 1.91714 1.97952 1.84523 1.89110 1.91766 1.90840 1.90601 1.98225 1.83611 1.91175 1.91360 1.90906 1.90905 1.98761 1.83320 1.90870 1.90986 1.90573 1.90521 1.98185 1.83378 1.91576 1.91561 1.95696 1.94747 1.94783 1.87029 1.87038 1.86587 0.00015 3.13001 2.05251 -2.27574 -0.08721 -1.07697 0.87797 3.06650 -1.05586 1.05816 -3.14064 0.89690 -2.25469 -1.19406 1.93753 3.05458 -0.09701 0.02711 -3.13200 -3.12476 -0.00069 2.06727 0.04987 -2.10348 -1.09147 -3.10887 1.02097 -0.96976 1.03070 -3.11081 1.15225 -3.13047 -0.98880 -3.12282 -1.12236 1.01931 -0.99412 1.00490 -3.13545 -3.13332 -1.13430 1.00853 1.14337 -3.14080 -0.99797 -0.99802 0.99779 3.14119 -3.13955 -1.14374 0.99966 1.14437 3.14019 -0.99961 -3.14024 -1.04200 1.04433 1.00450 3.10274 -1.09412 -1.00258 1.09566 -3.10120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003943 0.000767 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.096116e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 47 47 660.8749722212 30 30 30 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011511246 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.208199 0.000000 1.342688 2.246356 0.000000 2.343749 2.640842 1.423215 0.000000 2.660462 2.649686 2.088976 1.098465 0.000000 2.660758 2.650656 2.088603 1.098419 1.783717 0.000000 3.236975 3.708036 2.027364 1.094301 1.792342 1.792231 0.000000 1.504515 2.420475 2.343717 3.667198 4.041170 4.048443 4.368543 0.000000 2.100412 3.066543 2.582873 3.916957 4.156349 4.548485 4.476224 1.105460 0.000000 2.129434 3.154814 2.533971 3.902245 4.524566 4.206063 4.425130 1.101031 1.745830 0.000000 2.507572 2.842820 3.674216 4.848504 5.083132 5.053091 5.684878 1.488934 2.151233 2.157109 0.000000 2.795969 2.758988 4.068590 5.067985 5.071509 5.286490 5.994729 2.203783 2.627591 3.113903 1.097781 0.000000 3.632413 3.956632 4.710720 5.915235 6.275905 5.997874 6.705646 2.507021 3.180872 2.668091 1.337874 2.103090 0.000000 3.922715 4.453415 4.777748 6.037264 6.568284 6.096926 6.705256 2.724821 3.411665 2.418312 2.098040 3.074188 1.100499 0.000000 4.903171 4.974137 6.084416 7.205919 7.470206 7.211628 8.066456 3.907186 4.503301 4.158200 2.516402 2.750361 1.490678 2.207351 0.000000 5.685600 5.892190 6.792435 8.005950 8.284611 8.097752 8.805637 4.503659 4.917874 4.663661 3.209133 3.488763 2.130059 2.566954 1.106147 0.000000 4.965485 4.845945 6.238251 7.268958 7.371870 7.303536 8.199144 4.132580 4.639221 4.640028 2.644478 2.411804 2.134464 3.101505 1.103259 1.761285 0.000000 5.645717 5.573093 6.803995 7.800395 8.149071 7.597671 8.676987 4.867617 5.659931 4.952985 3.599000 3.876563 2.520388 2.853242 1.524431 2.146912 2.164411 0.000000 5.882078 5.972428 6.905321 7.948198 8.432216 7.722766 8.736734 5.026328 5.844534 4.865199 3.966986 4.497610 2.740405 2.622357 2.158964 2.512296 3.075692 1.105118 0.000000 5.225173 4.976896 6.398343 7.242624 7.573679 6.921656 8.163173 4.730344 5.644509 4.876196 3.554003 3.749124 2.764806 3.168664 2.156897 3.062833 2.519331 1.104651 1.755489 0.000000 7.036793 6.855353 8.244913 9.207024 9.480613 8.985876 10.119943 6.271493 6.990617 6.426886 4.906703 4.980268 3.876672 4.266691 2.545100 2.753180 2.789555 1.517573 2.155421 2.156431 0.000000 7.093241 6.776604 8.372860 9.271887 9.418577 9.076087 10.241655 6.424219 7.087659 6.758511 4.980864 4.808354 4.170727 4.795041 2.769868 3.065420 2.556819 2.153799 3.070034 2.521650 1.105551 0.000000 7.590051 7.537721 8.765984 9.832006 10.121365 9.699252 10.703442 6.645924 7.249570 6.750700 5.284894 5.414340 4.156004 4.453432 2.774539 2.520929 3.110452 2.153869 2.516903 3.070676 1.105670 1.754694 0.000000 7.990094 7.732222 9.152185 10.009801 10.342363 9.642501 10.915921 7.365938 8.192176 7.421046 6.097337 6.222559 5.065170 5.291302 3.909255 4.177077 4.207417 2.544944 2.780526 2.777470 1.518981 2.154755 2.155687 0.000000 8.157077 8.022304 9.226204 10.123210 10.564780 9.738402 10.961531 7.471023 8.320857 7.362056 6.320697 6.626342 5.177450 5.169922 4.196779 4.376985 4.740194 2.770696 2.547600 3.088735 2.151758 3.067213 2.517317 1.104462 0.000000 7.696500 7.311650 8.853054 9.579906 9.893344 9.117934 10.510789 7.273693 8.179180 7.368350 6.067942 6.140424 5.188284 5.465879 4.192659 4.710293 4.395939 2.770064 3.094555 2.543813 2.151311 2.515599 3.067561 1.104369 1.753183 0.000000 9.372271 9.060220 10.573245 11.422215 11.695104 11.061940 12.353965 8.732020 9.501492 8.843429 7.393564 7.406328 6.380673 6.666983 5.082114 5.177360 5.213749 3.898796 4.193402 4.191783 2.537044 2.765975 2.767071 1.513817 2.154581 2.154408 0.000000 10.101185 9.756588 11.268356 12.055746 12.363950 11.615518 12.976739 9.535439 10.361401 9.592450 8.252030 8.300948 7.237726 7.448826 6.021239 6.167326 6.200450 4.719820 4.883111 4.879643 3.498306 3.779735 3.781503 2.180401 2.505594 2.504780 1.099450 0.000000 9.458491 9.042146 10.716095 11.514185 11.685516 11.171009 12.493496 8.889826 9.623252 9.132687 7.492379 7.342338 6.612523 7.062636 5.250209 5.403512 5.147309 4.232209 4.767261 4.429308 2.815741 2.590590 3.133539 2.174885 3.083823 2.531528 1.101033 1.770696 0.000000 9.841106 9.631786 11.029948 11.974790 12.265034 11.688094 12.879136 9.054384 9.746070 9.128427 7.701344 7.757957 6.604930 6.834958 5.254607 5.114092 5.448019 4.233449 4.429295 4.766740 2.817025 3.134491 2.593165 2.175151 2.531460 3.083839 1.101058 1.770773 1.769097 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:27,4,24,21,18,15,13,11,8,1,2,3/CRV:7.3,8.3,10.3,11.1/rA:30C3O1OCHHHCHHC3HC3HCHHCHHCHHCHHCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s8;s11;s11;s13;s13;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6636872 0.2159690 0.2068033 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 27705 LenC2= 6947 LenP2D= 17699. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 258 RedAO= T EigKep= 1.08D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -541.895227787014 -541.895227787 1 5.365275492183e+02 -2.580847128729e+03 8.415560350262e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864165820 LenY= 7864092479 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. Density fitting will be used, IDenFit= 2 NucTyp= 0. 9165 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7864320000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 760000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.07D-14 1.08D-09 XBig12= 1.28D+02 7.05D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.07D-14 1.08D-09 XBig12= 2.54D+01 1.71D+00. 90 vectors produced by pass 2 Test12= 1.07D-14 1.08D-09 XBig12= 1.94D-01 4.93D-02. 90 vectors produced by pass 3 Test12= 1.07D-14 1.08D-09 XBig12= 9.22D-04 2.76D-03. 90 vectors produced by pass 4 Test12= 1.07D-14 1.08D-09 XBig12= 1.18D-06 1.11D-04. 53 vectors produced by pass 5 Test12= 1.07D-14 1.08D-09 XBig12= 6.46D-10 2.03D-06. 5 vectors produced by pass 6 Test12= 1.07D-14 1.08D-09 XBig12= 3.55D-13 5.83D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 508 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.946 -6.181 124.456 -2.529 4.567 129.599 198.637 -4.763 156.243 -5.452 14.143 168.012 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) PT2943.800S 2021-04-29T21:04:05.000+02:00 -3.66152390e-01 -4.32750138e-01 -5.11163050e-01 1.80945503e+02 -6.18124671e+00 1.24456252e+02 -2.52879559e+00 4.56745048e+00 1.29598803e+02 -0.0002 0.0008 0.0013 1.3867 4.2349 14.2874 23.7854 29.7120 53.1936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7726 29.3777 53.0647 76.3053 79.7832 128.7321 131.7686 138.2426 158.8722 176.5896 198.7620 253.0418 259.9896 282.4409 345.3230 357.8635 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