Gaussian 16 GINC-415-EB BREMOND E087 ES64L-G16RevC.01 31-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 26 26 51 51 256 (5D, 7F) def2SVP 72 72 C1[X(C11H12O3)] C1[X(C11H12O3)] RM06L def2SVP/W06 FOpt #P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) SCRF(smd, solvent=TetraHydroFuran) OPT FREQ INT(ultrafine) SCF(tight) 180.1159 0 1 AuxInfo=1/0/N:23,13,14,15,16,4,3,12,17,5,2,9,22,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:26OC3CCCHHHO1HHC3C3C3C3C3C3HHHHOCHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /home/bremond/Documents/src/gaussian/g16-C.01/g16/l1.exe "/tmp/Gau-6694.inp" -scrdir="/tmp/" nproc=16 mem=60000mb chk=E087.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 E087 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 16 12 12 12 12 1 1 1 16 1 1 12 12 12 12 12 12 1 1 1 1 16 12 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 0 1 1 0 0 0 0 0 0 1 1 1 1 0 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 (Enter /home/bremond/Documents/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 1 1 2 2 3 3 3 4 4 4 5 5 12 12 13 13 14 14 15 15 16 16 17 22 23 23 23 2 3 5 9 4 8 10 5 7 11 6 12 13 14 15 18 16 19 17 20 17 21 22 23 24 25 26 1.315 1.3785 1.3671 1.44 1.3721 1.081 1.08 1.3802 1.0788 1.08 1.0082 1.54 1.4051 1.4051 1.3939 1.0856 1.3939 1.0856 1.3958 1.0863 1.3958 1.0863 1.44 1.4181 1.0977 1.0977 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 5 1 1 1 4 4 8 3 3 3 5 5 7 2 2 2 4 4 6 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 22 22 22 24 24 25 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 23 23 23 23 23 23 3 5 9 9 4 8 10 8 10 10 5 7 11 7 11 11 4 6 12 6 12 12 13 14 14 15 18 18 16 19 19 17 20 20 17 21 21 16 22 22 23 24 25 26 25 26 26 105.1816 111.7803 124.1099 124.1099 110.8312 116.4753 103.8122 112.3551 105.2671 107.0238 105.0388 105.8601 111.8806 105.7995 115.4765 112.0442 107.1682 106.8423 103.7307 112.0837 129.761 95.1528 120.9441 120.9441 118.1119 120.9574 119.3831 119.6595 120.9574 119.3831 119.6595 120.2599 119.6574 120.0828 120.2599 119.6574 120.0828 119.4536 120.2732 120.2732 118.1923 111.7263 111.7263 106.0557 108.9504 109.1492 109.1492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 2 1 1 1 9 9 9 1 1 1 8 8 8 10 10 10 3 3 3 7 7 7 11 11 11 2 2 4 4 6 6 5 5 14 14 5 5 13 13 12 12 18 18 12 12 19 19 13 13 20 20 14 14 21 21 15 16 17 17 17 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 22 22 22 2 2 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 22 22 23 23 23 5 9 4 8 10 4 6 12 4 6 12 5 7 11 5 7 11 5 7 11 2 6 12 2 6 12 2 6 12 13 14 13 14 13 14 15 18 15 18 16 19 16 19 17 20 17 20 17 21 17 21 16 22 16 22 15 22 15 22 23 23 24 25 26 0.0 180.0 0.0 130.1001 -112.561 0.0 120.3084 -139.871 180.0 -59.6916 40.129 0.0 111.6796 -126.0062 -132.2395 -20.5598 101.7543 111.6316 -136.6888 -14.3746 0.0 -116.911 125.4658 -111.7229 131.3661 13.7429 123.7431 6.8321 -110.7911 49.281 -130.719 -77.4871 102.5129 158.0351 -21.9649 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 75.5501 -104.4499 -61.1755 61.1755 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 256 A 434 270 873.2685776051 26 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= 7260 NPrTT= 26324 LenC2= 6782 LenP2D= 18238. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 256 RedAO= T EigKep= 2.48D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Berny optimization. local minimum Step number 22 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00304 0.00554 0.01038 0.01506 0.01914 0.02084 0.02110 0.02127 0.02149 0.02167 0.02242 0.02426 0.02670 0.02929 0.04210 0.05098 0.05273 0.05703 0.05923 0.07055 0.07770 0.07977 0.09186 0.09946 0.10608 0.11224 0.11810 0.14439 0.15892 0.15953 0.16000 0.16088 0.16248 0.16443 0.17856 0.20822 0.22038 0.22939 0.23384 0.23795 0.24369 0.25191 0.25639 0.30009 0.31495 0.33762 0.33958 0.34684 0.34953 0.35278 0.35303 0.35395 0.35664 0.35941 0.36000 0.36086 0.36563 0.37610 0.41343 0.42005 0.42964 0.44016 0.44691 0.45816 0.46403 0.46864 0.47594 0.47754 0.55836 0.56203 0.91336 -5.96695620e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.55131 2.72023 2.87636 2.27083 2.85843 2.07293 2.08277 2.88582 2.08191 2.07323 2.09063 2.83459 2.64284 2.64900 2.63483 2.06864 2.62469 2.06758 2.64896 2.06172 2.65009 2.06381 2.55317 2.66176 2.08284 2.08312 2.07026 1.93252 1.90472 2.12981 2.24850 1.83264 1.88296 1.89048 2.00228 1.96185 1.88873 1.77804 1.92968 1.97271 1.91533 1.98789 1.87935 1.77710 1.82526 2.00695 1.89578 2.04247 1.90080 2.11156 2.11587 2.05537 2.12485 2.08779 2.07053 2.11858 2.08372 2.08088 2.08869 2.08450 2.10999 2.09769 2.11408 2.07141 2.08118 2.16851 2.03350 2.05980 1.95452 1.95455 1.86390 1.89737 1.89583 1.89588 0.01189 3.13630 0.35584 2.49880 -1.74363 -0.36611 1.60695 -2.59261 2.79419 -1.51594 0.56769 -0.56153 1.47324 -2.70179 -2.62551 -0.59074 1.51742 1.48998 -2.75843 -0.65027 0.54858 -1.37115 2.75200 -1.49657 2.86687 0.70684 2.67843 0.75869 -1.40134 0.83891 -2.33327 -1.24564 1.86537 2.88008 -0.29210 3.11322 -0.03493 0.00119 3.13622 -3.11049 0.03314 0.00146 -3.13809 -0.00309 3.13435 -3.13819 -0.00074 -0.00218 -3.14015 3.13737 -0.00060 0.00233 -3.14114 -3.13505 0.00466 0.00025 -3.13961 3.13830 -0.00156 -0.00248 3.13729 -1.06808 1.06853 -3.14133 0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00004 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00000 0.00021 0.00008 -0.00022 -0.00021 -0.00020 -0.00013 -0.00014 -0.00016 0.00001 0.00001 -0.00001 0.00013 0.00015 0.00015 0.00012 0.00014 0.00014 0.00010 0.00012 0.00013 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00005 -0.00004 -0.00002 -0.00019 -0.00020 -0.00021 -0.00022 -0.00020 -0.00021 0.00010 0.00000 0.00011 0.00001 -0.00007 -0.00003 -0.00008 -0.00003 -0.00007 -0.00005 0.00003 0.00005 0.00001 0.00005 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00004 -0.00025 -0.00022 0.00010 0.00011 0.00009 0.00009 -0.00008 -0.00009 -0.00002 0.00003 0.00002 -0.00001 0.00006 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00004 0.00007 0.00002 -0.00004 0.00007 -0.00008 0.00003 0.00001 -0.00003 0.00001 0.00008 0.00004 -0.00005 -0.00004 0.00005 -0.00011 0.00011 -0.00012 -0.00001 0.00005 -0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00007 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00016 0.00000 -0.00010 -0.00007 0.00004 -0.00011 -0.00006 -0.00016 -0.00031 -0.00026 0.00004 0.00007 0.00008 0.00012 0.00015 0.00016 0.00015 0.00018 0.00019 -0.00004 0.00010 0.00013 -0.00005 0.00009 0.00013 0.00001 0.00016 0.00019 0.00007 -0.00009 -0.00009 -0.00025 0.00003 -0.00012 -0.00016 -0.00008 -0.00001 0.00007 0.00015 0.00012 0.00000 -0.00003 0.00002 0.00000 -0.00006 -0.00008 0.00000 -0.00004 0.00003 -0.00001 -0.00002 -0.00007 -0.00000 -0.00005 0.00001 0.00006 0.00005 0.00010 0.00066 0.00061 -0.00059 -0.00059 -0.00060 0.00008 -0.00007 -0.00012 -0.00001 0.00008 0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00004 -0.00002 -0.00004 0.00006 0.00002 -0.00004 0.00006 -0.00007 0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00005 -0.00007 0.00000 0.00005 -0.00011 0.00012 -0.00012 0.00001 0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00005 -0.00004 0.00006 0.00003 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00018 0.00024 -0.00022 -0.00031 -0.00026 -0.00009 -0.00024 -0.00021 -0.00015 -0.00031 -0.00028 0.00017 0.00022 0.00023 0.00024 0.00029 0.00031 0.00025 0.00030 0.00032 -0.00004 0.00010 0.00015 -0.00004 0.00011 0.00016 -0.00003 0.00011 0.00016 -0.00012 -0.00028 -0.00030 -0.00046 -0.00017 -0.00033 -0.00006 -0.00007 0.00010 0.00008 0.00008 0.00009 -0.00008 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00006 0.00003 0.00006 0.00041 0.00039 -0.00049 -0.00047 -0.00050 2.55139 2.72017 2.87624 2.27082 2.85851 2.07294 2.08276 2.88585 2.08191 2.07322 2.09064 2.83455 2.64284 2.64900 2.63483 2.06864 2.62468 2.06758 2.64896 2.06171 2.65010 2.06381 2.55317 2.66177 2.08284 2.08311 2.07026 1.93256 1.90470 2.12977 2.24856 1.83265 1.88293 1.89054 2.00221 1.96186 1.88876 1.77803 1.92966 1.97275 1.91539 1.98782 1.87935 1.77715 1.82515 2.00707 1.89566 2.04248 1.90083 2.11157 2.11586 2.05537 2.12485 2.08781 2.07051 2.11858 2.08371 2.08089 2.08870 2.08447 2.11001 2.09771 2.11407 2.07141 2.08116 2.16856 2.03346 2.05986 1.95455 1.95456 1.86390 1.89735 1.89583 1.89585 0.01208 3.13654 0.35562 2.49849 -1.74390 -0.36620 1.60671 -2.59282 2.79403 -1.51624 0.56741 -0.56137 1.47345 -2.70155 -2.62527 -0.59045 1.51773 1.49023 -2.75813 -0.64996 0.54854 -1.37105 2.75216 -1.49662 2.86698 0.70700 2.67839 0.75880 -1.40118 0.83878 -2.33356 -1.24594 1.86491 2.87991 -0.29243 3.11317 -0.03500 0.00129 3.13630 -3.11042 0.03323 0.00139 -3.13815 -0.00315 3.13431 -3.13823 -0.00077 -0.00217 -3.14014 3.13737 -0.00060 0.00232 -3.14118 -3.13507 0.00461 0.00028 -3.13955 3.13834 -0.00150 -0.00206 3.13767 -1.06857 1.06806 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001060 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.906181e-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 1 1 2 2 3 3 3 4 4 4 5 5 12 12 13 13 14 14 15 15 16 16 17 22 23 23 23 2 3 5 9 4 8 10 5 7 11 6 12 13 14 15 18 16 19 17 20 17 21 22 23 24 25 26 1.3501 1.4395 1.5221 1.2017 1.5126 1.0969 1.1022 1.5271 1.1017 1.0971 1.1063 1.5 1.3985 1.4018 1.3943 1.0947 1.3889 1.0941 1.4018 1.091 1.4024 1.0921 1.3511 1.4085 1.1022 1.1023 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 5 1 1 1 4 4 8 3 3 3 5 5 7 2 2 2 4 4 6 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 22 22 22 24 24 25 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 23 23 23 23 23 23 3 5 9 9 4 8 10 8 10 10 5 7 11 7 11 11 4 6 12 6 12 12 13 14 14 15 18 18 16 19 19 17 20 20 17 21 21 16 22 22 23 24 25 26 25 26 26 110.7254 109.1324 122.0291 128.8297 105.0024 107.8858 108.3167 114.7224 112.4057 108.2164 101.8741 110.5625 113.0278 109.7405 113.8976 107.6786 101.8202 104.5799 114.9897 108.6204 117.0252 108.9078 120.9833 121.2301 117.7643 121.7448 119.6213 118.6328 121.3859 119.3884 119.2257 119.6731 119.433 120.8935 120.189 121.1277 118.6829 119.2427 124.2462 116.5111 118.0181 111.9856 111.9874 106.7939 108.7111 108.6232 108.6257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 2 1 1 1 9 9 9 1 1 1 8 8 8 10 10 10 3 3 3 7 7 7 11 11 11 2 2 4 4 6 6 5 5 14 14 5 5 13 13 12 12 18 18 12 12 19 19 13 13 20 20 14 14 21 21 15 16 17 17 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 22 22 2 2 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 22 22 23 23 5 9 4 8 10 4 6 12 4 6 12 5 7 11 5 7 11 5 7 11 2 6 12 2 6 12 2 6 12 13 14 13 14 13 14 15 18 15 18 16 19 16 19 17 20 17 20 17 21 17 21 16 22 16 22 15 22 15 22 23 23 24 25 0.6815 179.6966 20.3881 143.1708 -99.9028 -20.9767 92.0714 -148.5457 160.0951 -86.8568 32.5261 -32.1735 84.4104 -154.801 -150.4308 -33.8469 86.9417 85.3696 -158.0465 -37.2579 31.4315 -78.5613 157.6781 -85.7474 164.2597 40.4992 153.4625 43.4696 -80.2909 48.0658 -133.6867 -71.3697 106.8778 165.0162 -16.7363 178.3747 -2.0012 0.0682 179.6923 -178.2182 1.8988 0.0839 -179.7991 -0.1772 179.5852 -179.805 -0.0425 -0.1252 -179.9174 179.758 -0.0343 0.1336 -179.9739 -179.6253 0.2672 0.0142 -179.8865 179.8115 -0.0892 -0.1419 179.7533 -61.1966 61.2224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0012008214 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 0 180.1159 AuxInfo=1/0/N:23,13,14,15,16,4,3,12,17,5,2,9,22,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:26OC3CCCHHHO1HHC3C3C3C3C3C3HHHHOCHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.315049 0.000000 1.378475 2.139859 0.000000 2.264540 2.210845 1.372117 0.000000 2.220900 1.367083 2.184145 1.380216 0.000000 2.867396 1.919392 2.867717 1.991929 1.008197 0.000000 2.894445 2.846595 1.963552 1.078784 1.969663 2.728880 0.000000 2.096957 2.998324 1.080953 2.044362 3.025435 3.821115 2.109974 0.000000 2.434507 1.440000 3.540028 3.601646 2.480005 2.697437 4.161581 4.340257 0.000000 1.943565 2.766803 1.080000 1.956916 2.818671 3.204633 2.746536 1.737363 4.084891 0.000000 3.051522 3.020977 2.038044 1.080000 2.086567 2.227091 1.790179 2.681324 4.352548 2.075183 0.000000 3.384341 2.289092 3.518913 2.644905 1.540000 1.914928 2.676075 4.139186 2.717408 4.305955 3.343475 0.000000 3.698334 2.796503 4.007675 3.452063 2.563446 3.200305 3.193602 4.368657 2.965174 4.972496 4.357483 1.405109 0.000000 4.639287 3.463604 4.692632 3.608995 2.563446 2.398530 3.657464 5.370474 3.648031 5.336062 3.993506 1.405109 2.410239 0.000000 5.067877 4.120104 5.390249 4.756921 3.849944 4.329640 4.390137 5.693019 4.001589 6.357691 5.591931 2.435585 1.393852 2.784535 0.000000 5.790578 4.599185 5.917409 4.872033 3.849944 3.775655 4.738365 6.493836 4.530982 6.645982 5.313126 2.435585 2.784535 1.393852 2.410886 0.000000 5.974176 4.869100 6.214289 5.349058 4.360008 4.562424 5.046404 6.636277 4.683911 7.088036 5.997663 2.820008 2.419053 2.419053 1.395784 1.395784 0.000000 3.190524 2.618674 3.594523 3.399169 2.755235 3.594636 3.107712 3.785501 2.905531 4.626982 4.432055 2.156295 1.085571 3.396243 2.149142 3.870090 3.399718 0.000000 4.915799 3.781815 4.852232 3.678279 2.755235 2.217875 3.914476 5.632340 4.061090 5.300012 3.771544 2.156295 3.396243 1.085571 3.870090 2.149142 3.399718 4.296672 0.000000 5.607431 4.803466 5.994500 5.525215 4.712454 5.290237 5.072592 6.158764 4.607824 7.014759 6.434222 3.415024 2.149706 3.870798 1.086281 3.397739 2.155975 2.468546 4.956361 0.000000 6.740682 5.524686 6.823751 5.701272 4.712454 4.469861 5.603538 7.438644 5.411739 7.476081 5.998133 3.415024 3.870798 2.149706 3.397739 1.086281 2.155975 4.956361 2.468546 4.299093 0.000000 7.362167 6.266825 7.625495 6.766477 5.800008 5.975526 6.399040 7.994651 5.958658 8.518295 7.400450 4.260008 3.737140 3.737140 2.459333 2.459333 1.440000 4.606541 4.606541 2.683458 2.683458 0.000000 8.150483 7.168408 8.247008 7.355241 6.589559 6.862974 6.802882 8.466380 7.049429 9.183054 7.973295 5.085907 4.468247 4.633424 3.190540 3.418089 2.452329 5.229815 5.480055 3.165975 3.564400 1.418062 0.000000 7.906936 7.052313 7.989701 7.214096 6.555919 6.982993 6.563619 8.083277 7.008180 8.983517 7.921949 5.115428 4.263197 4.955686 3.010203 3.930269 2.770614 4.836446 5.896759 2.693096 4.317376 2.090066 1.097731 0.000000 8.292284 7.323296 8.221202 7.205208 6.555919 6.773072 6.612754 8.436052 7.374108 9.109660 7.704366 5.115428 4.727076 4.515354 3.637697 3.357900 2.770614 5.552087 5.228508 3.832939 3.346801 2.090066 1.097731 1.786808 0.000000 9.143626 8.133226 9.298666 8.419516 7.605349 7.838314 7.887849 9.528943 7.901007 10.234085 9.033913 6.082785 5.449377 5.560861 4.115410 4.261972 3.336453 6.191594 6.365848 3.967664 4.234593 2.014200 1.091017 1.783551 1.783551 0.000000 C11H12O3 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 0 180.1159 AuxInfo=1/0/N:23,13,14,15,16,4,3,12,17,5,2,9,22,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:26OC3CCCHHHO1HHC3C3C3C3C3C3HHHHOCHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9253941 0.3384728 0.3313575 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 0 180.1159 AuxInfo=1/0/N:23,13,14,15,16,4,3,12,17,5,2,9,22,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:26OC3CCCHHHO1HHC3C3C3C3C3C3HHHHOCHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.350095 0.000000 1.439484 2.295735 0.000000 2.342518 2.366675 1.512616 0.000000 2.342352 1.522105 2.360227 1.527112 0.000000 2.811319 2.094879 2.734561 2.152876 1.106312 0.000000 2.807262 2.820340 2.161563 1.101698 2.163866 3.056267 0.000000 2.060416 3.142574 1.096947 2.208886 3.322711 3.809383 2.431323 0.000000 2.233297 1.201670 3.439139 3.527254 2.460588 2.904472 3.847840 4.198499 0.000000 2.069796 2.875370 1.102154 2.184868 2.841560 2.778589 3.071285 1.781550 3.964212 0.000000 3.293894 3.333648 2.188597 1.097104 2.212042 2.446130 1.775239 2.769035 4.488008 2.449178 0.000000 3.631138 2.548699 3.739789 2.581423 1.500000 2.132936 2.722863 4.572796 3.007039 4.311260 3.062445 0.000000 4.075752 3.053956 4.359533 3.276660 2.523042 3.406725 2.942811 4.973934 3.251225 5.162028 3.925502 1.398533 0.000000 4.828232 3.722957 4.807830 3.572760 2.528913 2.610198 3.842473 5.708593 4.079216 5.167824 3.689840 1.401791 2.397375 0.000000 5.462240 4.396671 5.729451 4.554661 3.813524 4.564919 4.137651 6.312172 4.419238 6.515649 5.053614 2.439639 1.394292 2.785663 0.000000 6.043624 4.883615 6.073843 4.766663 3.810221 3.993128 4.817954 6.904482 5.060553 6.513453 4.863394 2.433538 2.777112 1.388926 2.419134 0.000000 6.319649 5.167555 6.473550 5.180068 4.323880 4.803943 4.948959 7.174195 5.211534 7.105145 5.453600 2.824207 2.417466 2.419638 1.401771 1.402366 0.000000 3.619369 2.812702 4.039550 3.217110 2.732586 3.772548 2.690372 4.479909 2.987918 4.981967 4.064125 2.160463 1.094679 3.395068 2.145964 3.871710 3.402015 0.000000 5.008234 4.002175 4.862366 3.734797 2.736553 2.364800 4.261492 5.839512 4.449600 4.986594 3.639907 2.160413 3.392469 1.094117 3.879745 2.147125 3.406454 4.304695 0.000000 6.032999 5.052525 6.376224 5.288295 4.674220 5.518173 4.706008 6.832517 4.970910 7.255158 5.859223 3.418523 2.151606 3.876496 1.091015 3.416384 2.173878 2.455010 4.970598 0.000000 6.977445 5.819207 6.947870 5.635042 4.693275 4.688194 5.764466 7.812828 5.983821 7.280748 5.588408 3.427091 3.869155 2.165673 3.402465 1.092122 2.151636 4.963690 2.487780 4.312740 0.000000 7.654986 6.492680 7.811924 6.494030 5.672498 6.112549 6.206217 8.484995 6.455384 8.446329 6.710075 4.173066 3.681947 3.621726 2.433507 2.341692 1.351078 4.572335 4.487892 2.728253 2.542038 0.000000 8.259060 7.149170 8.500332 7.238512 6.511174 7.108499 6.774846 9.059104 7.021114 9.254044 7.564005 5.040201 4.196017 4.784743 2.802870 3.633816 2.365866 4.844747 5.744329 2.511709 3.948186 1.408543 0.000000 8.063030 6.926678 8.485100 7.351723 6.515961 7.153255 6.893749 9.043194 6.629619 9.272621 7.821261 5.099160 4.128089 5.023654 2.797729 4.014291 2.706229 4.639449 6.022822 2.306135 4.456115 2.088357 1.102192 0.000000 8.158752 7.170475 8.296793 7.015908 6.506995 7.215403 6.412025 8.741146 7.163381 9.116971 7.325519 5.100568 4.127109 5.026831 2.796293 4.016917 2.706508 4.639029 6.027937 2.305846 4.460566 2.088496 1.102341 1.791511 0.000000 9.327899 8.197465 9.548820 8.256466 7.518973 8.054281 7.810479 10.120646 8.048949 10.274431 8.520650 6.030780 5.266052 5.624975 3.878301 4.360083 3.254674 5.939308 6.506687 3.595868 4.435277 2.018883 1.095536 1.785002 1.785151 0.000000 C11H12O3 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 0 180.1159 AuxInfo=1/0/N:23,13,14,15,16,4,3,12,17,5,2,9,22,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:26OC3CCCHHHO1HHC3C3C3C3C3C3HHHHOCHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9091196 0.3270508 0.3136139 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= 269 269 269 269 269 MxSgAt= 26 MxSgA2= 26. def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 256 A 256 434 270 51 51 868.4389476279 26 26 26 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 -0.0012136720 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 256 A 256 434 270 51 51 862.1990809321 26 26 26 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 -0.0012300121 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 256 A 256 434 270 51 51 862.1559313327 26 26 26 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 -0.0012306872 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 256 A 256 434 270 51 51 864.7898606541 26 26 26 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 -0.0012295132 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 256 A 256 434 270 51 51 864.1417125262 26 26 26 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 -0.0012307463 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 256 A 256 434 270 51 51 861.5222010025 26 26 26 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 -0.0012292346 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 256 A 256 434 270 51 51 857.9998716587 26 26 26 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 -0.0012284107 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 256 A 256 434 270 51 51 859.8341786948 26 26 26 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 -0.0012295738 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 256 A 256 434 270 51 51 861.5123504784 26 26 26 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 -0.0012321485 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 256 A 256 434 270 51 51 863.4420017551 26 26 26 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 -0.0012268409 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 256 A 256 434 270 51 51 862.6694467745 26 26 26 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 -0.0012256480 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 256 A 256 434 270 51 51 862.8281747875 26 26 26 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 -0.0012193654 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 256 A 256 434 270 51 51 862.2918731365 26 26 26 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 -0.0012169501 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 256 A 256 434 270 51 51 862.2764414238 26 26 26 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 -0.0012117099 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 256 A 256 434 270 51 51 862.2152782035 26 26 26 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 -0.0012109726 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 256 A 256 434 270 51 51 862.2154408966 26 26 26 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 -0.0012129541 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 256 A 256 434 270 51 51 862.2284847916 26 26 26 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 -0.0012130777 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 256 A 256 434 270 51 51 862.2187562871 26 26 26 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 -0.0012125021 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 256 A 256 434 270 51 51 862.2248108805 26 26 26 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 -0.0012119456 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 256 A 256 434 270 51 51 862.2220802377 26 26 26 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 -0.0012119731 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 256 A 256 434 270 51 51 862.2040313737 26 26 26 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 -0.0012120716 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= 7260 NPrTT= 26324 LenC2= 6759 LenP2D= 18129. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 256 RedAO= T EigKep= 2.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 269 269 269 269 269 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -651.079078742192 -651.054726205414 0.024352536777 -651.236687090381 -0.181960884967 -650.940865500591 0.295821589790 -651.369858738362 -0.428993237771 -651.380500400306 -0.010641661944 -651.381763866810 -0.001263466504 -651.381804168538 -0.000040301728 -651.381811656986 -0.000007488448 -651.381812027383 -0.000000370397 -651.381812080804 -0.000000053420 -651.381812091196 -0.000000010393 -651.381812092224 -0.000000001028 -651.381812092272 -0.000000000048 -651.381812092275 -0.000000000003 -651.381812092 15 6.463443725544e+02 -3.264188134949e+03 1.093199788028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864166044 LenY= 7864092703 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. -6.25289652e-01 2.49845337e+00 -1.76779490e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 6 6 6 6 1 1 1 8 1 1 6 6 6 6 6 6 1 1 1 1 8 6 1 1 1 -0.017928817 0.037924059 -0.023980686 0.009701490 0.198608809 -0.148403660 0.039891948 -0.082697947 -0.083054525 -0.041663804 -0.055858740 0.107554962 -0.041999445 0.099863941 0.061260780 0.074170609 0.026546274 0.024243939 -0.007279472 -0.013260897 0.020447989 -0.011095372 -0.001243242 -0.017327806 0.002844301 -0.171626207 0.044198067 0.009228950 -0.017217669 -0.013906520 0.001657724 -0.002786477 0.012132161 -0.018446685 -0.010098390 0.019351274 0.004002196 0.001783611 0.011513191 -0.006958297 -0.004985192 -0.011012197 0.001754976 -0.002831693 -0.001559112 -0.003532304 0.002915703 -0.000028422 -0.027282467 0.016281471 0.020243600 -0.002868392 -0.001849766 -0.005055046 0.004926279 -0.000360865 0.002696501 -0.004387855 0.001568464 -0.000867197 -0.000369675 0.002745478 0.003727405 0.029778230 -0.018863651 -0.016298397 0.012539483 -0.001763500 -0.010274802 -0.003719848 -0.002461140 -0.000671617 0.000025104 -0.002278322 0.003317339 -0.002988856 0.001945889 0.001752780 0.198608809 0.044680017 (Enter /home/bremond/Documents/src/gaussian/g16-C.01/g16/l716.exe) Closed 1 1 1 -651.532751650961 -651.532763295639 -0.000011644678 -651.532763313547 -0.000000017909 -651.532763324441 -0.000000010894 -651.532763336188 -0.000000011747 -651.532763336369 -0.000000000180 -651.532763336496 -0.000000000127 -651.532763336505 -0.000000000009 -651.532763337 8 6.456266662393e+02 -3.241889974546e+03 1.082533308922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864166044 LenY= 7864092703 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/Documents/src/gaussian/g16-C.01/g16/l716.exe) PT14612S 2021-05-31T11:10:55.000+02:00 2.31785707e-01 -1.12748212e+00 1.49704890e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -651.5327633 4.748E-9 1.747E-5 11.2460017,3.7080538,-14.9540555,-7.4369066,-0.0395489,3.9481031 C01 [X(C11H12O3)] -0.2126789 -1.2881988 1.3643341 0.000016231 -0.000067557 0.000008541 -0.000014032 0.000053207 0.000044513 0.000006098 0.000046863 -0.000026337 0.000004034 -0.000030557 -0.000000484 -0.000046249 0.000031256 -0.000034929 0.000012451 -0.000005875 -0.000008187 0.000000463 -0.000006820 0.000010874 -0.000008095 -0.000003538 -0.000001028 -0.000006534 -0.000023382 -0.000003707 -0.000004739 -0.000011954 0.000000163 -0.000001459 0.000011117 0.000005921 0.000018991 0.000002007 -0.000013534 0.000013589 -0.000010234 -0.000001069 -0.000005094 0.000012333 0.000016207 -0.000005210 0.000010991 0.000014052 0.000020015 -0.000008399 -0.000011755 -0.000020853 -0.000012016 -0.000010667 -0.000006092 -0.000004015 0.000005466 0.000002940 0.000002770 -0.000009382 0.000005746 -0.000007587 0.000000873 0.000002670 0.000006307 -0.000004428 0.000012166 0.000021208 -0.000006352 0.000001480 -0.000002818 0.000014623 -0.000001893 -0.000002234 0.000003771 0.000000502 0.000004126 0.000000664 0.000002876 -0.000005199 0.000006189 180.1159 AuxInfo=1/0/N:23,13,14,15,16,4,3,12,17,5,2,9,22,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:26OC3CCCHHHO1HHC3C3C3C3C3C3HHHHOCHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-415-EB BREMOND E087 ES64L-G16RevC.01 72 C1[X(C11H12O3)] 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 0 180.1159 AuxInfo=1/0/N:23,13,14,15,16,4,3,12,17,5,2,9,22,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:26OC3CCCHHHO1HHC3C3C3C3C3C3HHHHOCHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; E087 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 16 12 12 12 12 1 1 1 16 1 1 12 12 12 12 12 12 1 1 1 1 16 12 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 0 1 1 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/bremond/Documents/src/gaussian/g16-C.01/g16/l101.exe) Structure from the checkpoint file: "E087.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 1 1 2 2 3 3 3 4 4 4 5 5 12 12 13 13 14 14 15 15 16 16 17 22 23 23 23 2 3 5 9 4 8 10 5 7 11 6 12 13 14 15 18 16 19 17 20 17 21 22 23 24 25 26 1.3501 1.4395 1.5221 1.2017 1.5126 1.0969 1.1022 1.5271 1.1017 1.0971 1.1063 1.5 1.3985 1.4018 1.3943 1.0947 1.3889 1.0941 1.4018 1.091 1.4024 1.0921 1.3511 1.4085 1.1022 1.1023 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 5 1 1 1 4 4 8 3 3 3 5 5 7 2 2 2 4 4 6 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 22 22 22 24 24 25 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 23 23 23 23 23 23 3 5 9 9 4 8 10 8 10 10 5 7 11 7 11 11 4 6 12 6 12 12 13 14 14 15 18 18 16 19 19 17 20 20 17 21 21 16 22 22 23 24 25 26 25 26 26 110.7254 109.1324 122.0291 128.8297 105.0024 107.8858 108.3167 114.7224 112.4057 108.2164 101.8741 110.5625 113.0278 109.7405 113.8976 107.6786 101.8202 104.5799 114.9897 108.6204 117.0252 108.9078 120.9833 121.2301 117.7643 121.7448 119.6213 118.6328 121.3859 119.3884 119.2257 119.6731 119.433 120.8935 120.189 121.1277 118.6829 119.2427 124.2462 116.5111 118.0181 111.9856 111.9874 106.7939 108.7111 108.6232 108.6257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 2 2 2 1 1 1 9 9 9 1 1 1 8 8 8 10 10 10 3 3 3 7 7 7 11 11 11 2 2 4 4 6 6 5 5 14 14 5 5 13 13 12 12 18 18 12 12 19 19 13 13 20 20 14 14 21 21 15 16 17 17 17 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 22 22 22 2 2 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 22 22 23 23 23 5 9 4 8 10 4 6 12 4 6 12 5 7 11 5 7 11 5 7 11 2 6 12 2 6 12 2 6 12 13 14 13 14 13 14 15 18 15 18 16 19 16 19 17 20 17 20 17 21 17 21 16 22 16 22 15 22 15 22 23 23 24 25 26 0.6815 179.6966 20.3881 143.1708 -99.9028 -20.9767 92.0714 -148.5457 160.0951 -86.8568 32.5261 -32.1735 84.4104 -154.801 -150.4308 -33.8469 86.9417 85.3696 -158.0465 -37.2579 31.4315 -78.5613 157.6781 -85.7474 164.2597 40.4992 153.4625 43.4696 -80.2909 48.0658 -133.6867 -71.3697 106.8778 165.0162 -16.7363 178.3747 -2.0012 0.0682 179.6923 -178.2182 1.8988 0.0839 -179.7991 -0.1772 179.5852 -179.805 -0.0425 -0.1252 -179.9174 179.758 -0.0343 0.1336 -179.9739 -179.6253 0.2672 0.0142 -179.8865 179.8115 -0.0892 -0.1419 179.7533 -61.1966 61.2224 -179.9851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00170 0.00341 0.00450 0.00566 0.01464 0.01569 0.01783 0.01969 0.02092 0.02214 0.02227 0.02443 0.02715 0.02747 0.02822 0.03174 0.03889 0.04100 0.04472 0.04808 0.05081 0.05626 0.06459 0.08069 0.08187 0.08332 0.09234 0.10386 0.10498 0.11136 0.11394 0.11748 0.12313 0.12453 0.17193 0.18252 0.18354 0.18768 0.18973 0.19476 0.20387 0.22250 0.22364 0.23262 0.25127 0.26778 0.29759 0.30471 0.31810 0.32475 0.32549 0.33503 0.33618 0.33737 0.33959 0.34682 0.34751 0.34967 0.35158 0.35396 0.35681 0.36143 0.36498 0.37185 0.38784 0.40670 0.42685 0.47443 0.48470 0.51354 0.57494 0.93359 Angle between quadratic step and forces= 71.46 degrees. 1 2 0.00078112 0.00000037 0.00000030 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.55131 2.72023 2.87636 2.27083 2.85843 2.07293 2.08277 2.88582 2.08191 2.07323 2.09063 2.83459 2.64284 2.64900 2.63483 2.06864 2.62469 2.06758 2.64896 2.06172 2.65009 2.06381 2.55317 2.66176 2.08284 2.08312 2.07026 1.93252 1.90472 2.12981 2.24850 1.83264 1.88296 1.89048 2.00228 1.96185 1.88873 1.77804 1.92968 1.97271 1.91533 1.98789 1.87935 1.77710 1.82526 2.00695 1.89578 2.04247 1.90080 2.11156 2.11587 2.05537 2.12485 2.08779 2.07053 2.11858 2.08372 2.08088 2.08869 2.08450 2.10999 2.09769 2.11408 2.07141 2.08118 2.16851 2.03350 2.05980 1.95452 1.95455 1.86390 1.89737 1.89583 1.89588 0.01189 3.13630 0.35584 2.49880 -1.74363 -0.36611 1.60695 -2.59261 2.79419 -1.51594 0.56769 -0.56153 1.47324 -2.70179 -2.62551 -0.59074 1.51742 1.48998 -2.75843 -0.65027 0.54858 -1.37115 2.75200 -1.49657 2.86687 0.70684 2.67843 0.75869 -1.40134 0.83891 -2.33327 -1.24564 1.86537 2.88008 -0.29210 3.11322 -0.03493 0.00119 3.13622 -3.11049 0.03314 0.00146 -3.13809 -0.00309 3.13435 -3.13819 -0.00074 -0.00218 -3.14015 3.13737 -0.00060 0.00233 -3.14114 -3.13505 0.00466 0.00025 -3.13961 3.13830 -0.00156 -0.00248 3.13729 -1.06808 1.06853 -3.14133 0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00019 -0.00019 -0.00003 0.00003 0.00003 -0.00000 0.00010 0.00001 -0.00000 0.00005 -0.00009 -0.00002 0.00003 0.00004 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00006 -0.00008 -0.00006 0.00014 0.00006 -0.00005 0.00015 -0.00010 0.00003 -0.00007 -0.00006 0.00008 0.00012 0.00006 -0.00014 -0.00005 0.00003 -0.00011 0.00022 -0.00025 0.00002 0.00006 -0.00002 0.00002 -0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00005 0.00007 0.00003 0.00002 -0.00005 -0.00001 0.00007 -0.00006 0.00002 0.00001 0.00004 0.00000 -0.00005 0.00003 -0.00003 0.00051 0.00044 -0.00040 -0.00052 -0.00055 -0.00038 -0.00068 -0.00057 -0.00031 -0.00062 -0.00050 0.00017 0.00024 0.00032 0.00025 0.00032 0.00040 0.00040 0.00047 0.00055 0.00012 0.00032 0.00044 0.00004 0.00024 0.00035 0.00015 0.00035 0.00047 -0.00061 -0.00092 -0.00085 -0.00116 -0.00058 -0.00088 -0.00021 -0.00021 0.00008 0.00008 0.00024 0.00022 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00003 -0.00002 0.00004 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00006 0.00110 0.00106 -0.00149 -0.00152 -0.00153 0.00016 -0.00019 -0.00019 -0.00003 0.00003 0.00003 -0.00000 0.00010 0.00001 -0.00000 0.00005 -0.00009 -0.00002 0.00003 0.00004 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00006 -0.00008 -0.00006 0.00014 0.00006 -0.00005 0.00015 -0.00010 0.00003 -0.00007 -0.00006 0.00008 0.00012 0.00006 -0.00014 -0.00005 0.00003 -0.00011 0.00022 -0.00025 0.00002 0.00006 -0.00002 0.00002 -0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00005 0.00007 0.00003 0.00002 -0.00005 -0.00001 0.00007 -0.00006 0.00002 0.00001 0.00004 0.00000 -0.00005 0.00003 -0.00003 0.00051 0.00044 -0.00040 -0.00052 -0.00055 -0.00038 -0.00068 -0.00057 -0.00031 -0.00062 -0.00050 0.00017 0.00024 0.00032 0.00025 0.00032 0.00040 0.00040 0.00047 0.00055 0.00012 0.00032 0.00044 0.00004 0.00024 0.00035 0.00015 0.00035 0.00047 -0.00061 -0.00092 -0.00085 -0.00116 -0.00058 -0.00088 -0.00021 -0.00021 0.00008 0.00008 0.00024 0.00022 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00003 -0.00002 0.00004 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00006 0.00110 0.00106 -0.00149 -0.00152 -0.00153 2.55147 2.72004 2.87617 2.27080 2.85846 2.07296 2.08277 2.88593 2.08192 2.07322 2.09068 2.83450 2.64282 2.64903 2.63487 2.06864 2.62464 2.06758 2.64892 2.06171 2.65014 2.06382 2.55317 2.66176 2.08285 2.08311 2.07026 1.93259 1.90464 2.12975 2.24865 1.83270 1.88291 1.89063 2.00218 1.96188 1.88866 1.77798 1.92976 1.97283 1.91539 1.98775 1.87930 1.77712 1.82515 2.00717 1.89553 2.04249 1.90086 2.11154 2.11588 2.05537 2.12487 2.08781 2.07049 2.11856 2.08369 2.08093 2.08867 2.08445 2.11006 2.09772 2.11409 2.07136 2.08117 2.16858 2.03344 2.05983 1.95452 1.95459 1.86391 1.89732 1.89586 1.89585 0.01240 3.13674 0.35543 2.49828 -1.74418 -0.36650 1.60626 -2.59318 2.79387 -1.51655 0.56719 -0.56136 1.47348 -2.70147 -2.62526 -0.59042 1.51782 1.49038 -2.75796 -0.64972 0.54870 -1.37083 2.75244 -1.49654 2.86711 0.70720 2.67858 0.75904 -1.40087 0.83829 -2.33419 -1.24649 1.86421 2.87950 -0.29299 3.11301 -0.03514 0.00127 3.13631 -3.11026 0.03336 0.00141 -3.13816 -0.00316 3.13429 -3.13826 -0.00081 -0.00216 -3.14017 3.13741 -0.00060 0.00237 -3.14114 -3.13502 0.00466 0.00024 -3.13959 3.13833 -0.00150 -0.00138 3.13835 -1.06957 1.06701 3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.002852 0.000781 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.405557e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 256 A 256 434 270 51 51 862.2040313737 26 26 26 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 -0.0012120716 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.350095 0.000000 1.439484 2.295735 0.000000 2.342518 2.366675 1.512616 0.000000 2.342352 1.522105 2.360227 1.527112 0.000000 2.811319 2.094879 2.734561 2.152876 1.106312 0.000000 2.807262 2.820340 2.161563 1.101698 2.163866 3.056267 0.000000 2.060416 3.142574 1.096947 2.208886 3.322711 3.809383 2.431323 0.000000 2.233297 1.201670 3.439139 3.527254 2.460588 2.904472 3.847840 4.198499 0.000000 2.069796 2.875370 1.102154 2.184868 2.841560 2.778589 3.071285 1.781550 3.964212 0.000000 3.293894 3.333648 2.188597 1.097104 2.212042 2.446130 1.775239 2.769035 4.488008 2.449178 0.000000 3.631138 2.548699 3.739789 2.581423 1.500000 2.132936 2.722863 4.572796 3.007039 4.311260 3.062445 0.000000 4.075752 3.053956 4.359533 3.276660 2.523042 3.406725 2.942811 4.973934 3.251225 5.162028 3.925502 1.398533 0.000000 4.828232 3.722957 4.807830 3.572760 2.528913 2.610198 3.842473 5.708593 4.079216 5.167824 3.689840 1.401791 2.397375 0.000000 5.462240 4.396671 5.729451 4.554661 3.813524 4.564919 4.137651 6.312172 4.419238 6.515649 5.053614 2.439639 1.394292 2.785663 0.000000 6.043624 4.883615 6.073843 4.766663 3.810221 3.993128 4.817954 6.904482 5.060553 6.513453 4.863394 2.433538 2.777112 1.388926 2.419134 0.000000 6.319649 5.167555 6.473550 5.180068 4.323880 4.803943 4.948959 7.174195 5.211534 7.105145 5.453600 2.824207 2.417466 2.419638 1.401771 1.402366 0.000000 3.619369 2.812702 4.039550 3.217110 2.732586 3.772548 2.690372 4.479909 2.987918 4.981967 4.064125 2.160463 1.094679 3.395068 2.145964 3.871710 3.402015 0.000000 5.008234 4.002175 4.862366 3.734797 2.736553 2.364800 4.261492 5.839512 4.449600 4.986594 3.639907 2.160413 3.392469 1.094117 3.879745 2.147125 3.406454 4.304695 0.000000 6.032999 5.052525 6.376224 5.288295 4.674220 5.518173 4.706008 6.832517 4.970910 7.255158 5.859223 3.418523 2.151606 3.876496 1.091015 3.416384 2.173878 2.455010 4.970598 0.000000 6.977445 5.819207 6.947870 5.635042 4.693275 4.688194 5.764466 7.812828 5.983821 7.280748 5.588408 3.427091 3.869155 2.165673 3.402465 1.092122 2.151636 4.963690 2.487780 4.312740 0.000000 7.654986 6.492680 7.811924 6.494030 5.672498 6.112549 6.206217 8.484995 6.455384 8.446329 6.710075 4.173066 3.681947 3.621726 2.433507 2.341692 1.351078 4.572335 4.487892 2.728253 2.542038 0.000000 8.259060 7.149170 8.500332 7.238512 6.511174 7.108499 6.774846 9.059104 7.021114 9.254044 7.564005 5.040201 4.196017 4.784743 2.802870 3.633816 2.365866 4.844747 5.744329 2.511709 3.948186 1.408543 0.000000 8.063030 6.926678 8.485100 7.351723 6.515961 7.153255 6.893749 9.043194 6.629619 9.272621 7.821261 5.099160 4.128089 5.023654 2.797729 4.014291 2.706229 4.639449 6.022822 2.306135 4.456115 2.088357 1.102192 0.000000 8.158752 7.170475 8.296793 7.015908 6.506995 7.215403 6.412025 8.741146 7.163381 9.116971 7.325519 5.100568 4.127109 5.026831 2.796293 4.016917 2.706508 4.639029 6.027937 2.305846 4.460566 2.088496 1.102341 1.791511 0.000000 9.327899 8.197465 9.548820 8.256466 7.518973 8.054281 7.810479 10.120646 8.048949 10.274431 8.520650 6.030780 5.266052 5.624975 3.878301 4.360083 3.254674 5.939308 6.506687 3.595868 4.435277 2.018883 1.095536 1.785002 1.785151 0.000000 C11H12O3 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 0 180.1159 AuxInfo=1/0/N:23,13,14,15,16,4,3,12,17,5,2,9,22,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:26OC3CCCHHHO1HHC3C3C3C3C3C3HHHHOCHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9091196 0.3270508 0.3136139 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= 7260 NPrTT= 26324 LenC2= 6759 LenP2D= 18129. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 256 RedAO= T EigKep= 2.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 269 269 269 269 269 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -651.532763336503 -651.532763337 1 6.456266675232e+02 -3.241889975956e+03 1.082533309048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864166044 LenY= 7864092703 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 7847 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= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 860000000 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.29D-14 1.23D-09 XBig12= 2.34D+02 9.95D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.29D-14 1.23D-09 XBig12= 6.25D+01 1.31D+00. 78 vectors produced by pass 2 Test12= 1.29D-14 1.23D-09 XBig12= 5.49D-01 8.02D-02. 78 vectors produced by pass 3 Test12= 1.29D-14 1.23D-09 XBig12= 3.56D-03 4.85D-03. 78 vectors produced by pass 4 Test12= 1.29D-14 1.23D-09 XBig12= 8.53D-06 1.90D-04. 56 vectors produced by pass 5 Test12= 1.29D-14 1.23D-09 XBig12= 6.31D-09 4.88D-06. 7 vectors produced by pass 6 Test12= 1.29D-14 1.23D-09 XBig12= 4.99D-12 1.67D-07. 2 vectors produced by pass 7 Test12= 1.29D-14 1.23D-09 XBig12= 3.77D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 455 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.289 12.215 144.175 -5.254 20.091 116.673 266.330 9.807 205.048 -10.121 30.060 158.503 (Enter /home/bremond/Documents/src/gaussian/g16-C.01/g16/l716.exe) PT4772.400S 2021-05-31T11:15:54.000+02:00 2.31779735e-01 -1.12748159e+00 1.49705022e+00 2.07288764e+02 1.22145378e+01 1.44174856e+02 -5.25366593e+00 2.00906945e+01 1.16672603e+02 -9.3370 -1.9525 0.0008 0.0009 0.0011 12.0099 33.2452 55.3607 82.9791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5858 55.2614 82.9638 112.9537 159.9306 194.6520 229.2714 257.7010 269.5266 288.3783 382.9338 429.2600 464.7524 485.1626 531.1756 569.1520 593.7721 646.9998 668.5592 712.8732 748.4680 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