Gaussian 16 GINC-BATMAN-NODE2 BREMOND E80 ES64L-G16RevC.01 29-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 43 43 218 (5D, 7F) def2SVP 60 60 C1[X(C10H10O2)] C1[X(C10H10O2)] 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:17,15,16,13,14,1,2,12,5,4,11,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:22CCOC3CHHHHHO1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1s4;s1;s2;s2;s5;s1;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g16 /home/bremond/src/gaussian/g16-C.01/g16/l1.exe "/tmp/65385.batman-master/Gau-110894.inp" -scrdir="/tmp/65385.batman-master/" nproc=16 mem=60000mb chk=E80.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 E80 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 16 12 12 1 1 1 1 1 16 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 2 3 4 4 5 5 12 12 13 13 14 14 15 15 16 16 17 2 5 6 10 3 7 8 4 5 11 9 12 13 14 15 18 16 19 17 20 17 21 22 1.5525 1.5525 1.0936 1.095 1.5121 1.0968 1.1002 1.3351 1.5121 1.44 1.1002 1.54 1.4051 1.4051 1.3939 1.0856 1.3939 1.0856 1.3958 1.0863 1.3958 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 1 1 3 3 7 2 3 3 5 1 1 1 4 4 9 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 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 5 6 10 6 10 10 3 7 8 7 8 8 4 5 11 11 4 9 12 9 12 12 13 14 14 15 18 18 16 19 19 17 20 20 17 21 21 16 22 22 105.591 112.7653 109.2544 112.7653 109.2544 107.1615 103.0677 112.3994 111.8863 113.0121 110.4738 106.1391 112.105 112.105 123.9475 123.9475 103.0677 111.8863 112.3994 110.4738 113.0121 106.1391 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 10 10 10 2 2 2 6 6 6 10 10 10 1 7 8 2 2 3 3 3 11 11 11 1 1 4 4 9 9 5 5 14 14 5 5 13 13 12 12 18 18 12 12 19 19 13 13 20 20 14 14 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 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 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 4 4 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 3 7 8 3 7 8 3 7 8 4 9 12 4 9 12 4 9 12 4 4 4 5 11 1 9 12 1 9 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 -19.1552 -141.1429 99.5441 -142.713 95.2993 -24.0137 98.2392 -23.7485 -143.0615 19.1552 -99.5441 141.1429 142.713 24.0137 -95.2993 -98.2392 143.0615 23.7485 12.3655 133.9394 -107.3136 0.0 180.0 -12.3655 107.3136 -133.9394 167.6345 -72.6864 46.0606 25.291 -154.709 141.4429 -38.5571 -97.3244 82.6756 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 230 A 218 A 370 230 660.1611870560 22 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= 5253 NPrTT= 19101 LenC2= 5098 LenP2D= 14098. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 218 RedAO= T EigKep= 2.90D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Berny optimization. local minimum Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00393 0.00861 0.01893 0.02041 0.02101 0.02106 0.02143 0.02157 0.02158 0.02197 0.02226 0.02683 0.03188 0.04275 0.04616 0.05287 0.05599 0.05954 0.06501 0.07259 0.08221 0.10933 0.11478 0.15382 0.15852 0.15979 0.16002 0.16009 0.16365 0.20825 0.21969 0.22006 0.23089 0.23779 0.24571 0.25994 0.26095 0.26860 0.27756 0.30465 0.32300 0.33575 0.33703 0.34030 0.34238 0.34527 0.35246 0.35251 0.35300 0.35395 0.35614 0.41557 0.42039 0.45047 0.45699 0.46191 0.46768 0.56531 1.12881 -9.71376404e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.85797 2.87117 2.07360 2.08067 2.72156 2.07226 2.08247 2.54766 2.88260 2.27038 2.09592 2.84050 2.64516 2.65200 2.63814 2.06499 2.63144 2.06432 2.63289 2.06537 2.63815 2.06550 2.06503 1.77389 1.97170 1.91557 1.99398 1.92524 1.88186 1.83004 2.00220 1.96341 1.88269 1.89047 1.88994 1.93126 1.89911 2.13104 2.25277 1.77798 1.89067 2.07973 1.80205 2.00541 1.88596 2.12974 2.08643 2.06691 2.10798 2.09702 2.07816 2.10867 2.08225 2.09227 2.09935 2.08683 2.09701 2.09889 2.08853 2.09576 2.08451 2.09937 2.09929 -0.57842 -2.64029 1.47231 -2.72284 1.49848 -0.67211 1.45966 -0.60220 -2.77279 0.56587 -1.32680 2.79271 2.69497 0.80229 -1.36138 -1.46516 2.92535 0.76168 0.36506 2.50634 -1.73483 0.01266 3.13145 -0.37861 1.58154 -2.65240 2.78786 -1.53517 0.51407 0.01841 -3.13944 2.13455 -1.02330 -2.14755 0.97779 3.13546 0.00094 0.00994 -3.12458 -3.13829 0.00598 -0.01236 3.13191 -0.00086 -3.13993 3.13374 -0.00533 0.00571 -3.13967 -3.13858 -0.00077 -0.00601 -3.14143 3.13305 -0.00238 0.00360 3.13903 -3.13419 0.00124 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00017 -0.00014 -0.00015 -0.00013 -0.00016 -0.00014 0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -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 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -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 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00003 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00002 -0.00003 -0.00006 0.00001 0.00002 0.00002 0.00004 0.00005 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -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 0.00000 -0.00000 0.00003 0.00005 0.00003 0.00004 0.00006 0.00004 0.00005 0.00006 0.00005 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00005 0.00003 0.00005 0.00002 0.00007 0.00008 0.00006 -0.00018 -0.00014 -0.00017 -0.00013 -0.00019 -0.00015 0.00005 0.00004 0.00001 0.00000 -0.00004 -0.00006 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.85799 2.87117 2.07359 2.08067 2.72155 2.07226 2.08246 2.54767 2.88259 2.27039 2.09592 2.84051 2.64516 2.65200 2.63814 2.06499 2.63144 2.06432 2.63289 2.06537 2.63816 2.06550 2.06503 1.77391 1.97170 1.91556 1.99397 1.92526 1.88186 1.83003 2.00219 1.96344 1.88268 1.89046 1.88994 1.93127 1.89911 2.13104 2.25277 1.77798 1.89068 2.07973 1.80204 2.00541 1.88595 2.12975 2.08642 2.06691 2.10798 2.09701 2.07817 2.10867 2.08224 2.09227 2.09934 2.08683 2.09701 2.09889 2.08853 2.09576 2.08451 2.09937 2.09929 -0.57839 -2.64024 1.47234 -2.72280 1.49854 -0.67207 1.45971 -0.60214 -2.77274 0.56584 -1.32683 2.79268 2.69493 0.80226 -1.36141 -1.46519 2.92532 0.76165 0.36505 2.50631 -1.73486 0.01265 3.13140 -0.37858 1.58159 -2.65238 2.78793 -1.53509 0.51413 0.01823 -3.13957 2.13438 -1.02342 -2.14774 0.97764 3.13550 0.00098 0.00995 -3.12458 -3.13833 0.00592 -0.01236 3.13189 -0.00088 -3.13993 3.13373 -0.00533 0.00571 -3.13967 -3.13856 -0.00075 -0.00599 -3.14143 3.13305 -0.00239 0.00359 3.13903 -3.13420 0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.000336 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.767854e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 3 4 4 5 5 12 12 13 13 14 14 15 15 16 16 17 2 5 6 10 3 7 8 4 5 11 9 12 13 14 15 18 16 19 17 20 17 21 22 1.5124 1.5194 1.0973 1.101 1.4402 1.0966 1.102 1.3482 1.5254 1.2014 1.1091 1.5031 1.3998 1.4034 1.396 1.0927 1.3925 1.0924 1.3933 1.0929 1.3961 1.093 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 1 3 3 7 2 3 3 5 1 1 1 4 4 9 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 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 5 6 10 6 10 10 3 7 8 7 8 8 4 5 11 11 4 9 12 9 12 12 13 14 14 15 18 18 16 19 19 17 20 20 17 21 21 16 22 22 101.6366 112.9702 109.7538 114.2466 110.3083 107.8228 104.8533 114.7176 112.4952 107.8701 108.316 108.2855 110.6533 108.811 122.0994 129.0742 101.8705 108.3271 119.1597 103.25 114.9016 108.0576 122.0251 119.5434 118.4252 120.7785 120.1505 119.0698 120.8177 119.3041 119.8781 120.2836 119.5664 120.1498 120.2577 119.6638 120.0781 119.4334 120.2849 120.2807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 10 10 10 2 2 2 6 6 6 10 10 10 1 7 8 2 2 3 3 3 11 11 11 1 1 4 4 9 9 5 5 14 14 5 5 13 13 12 12 18 18 12 12 19 19 13 13 20 20 14 14 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 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 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 4 4 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 3 7 8 3 7 8 3 7 8 4 9 12 4 9 12 4 9 12 4 4 4 5 11 1 9 12 1 9 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 -33.141 -151.2772 84.3574 -156.0073 85.8565 -38.5089 83.6325 -34.5037 -158.8691 32.4221 -76.0203 160.0106 154.4102 45.9679 -78.0013 -83.9473 167.6104 43.6412 20.9164 143.6026 -99.3983 0.7254 179.4191 -21.693 90.6156 -151.9714 159.7325 -87.9588 29.4541 1.0547 -179.8764 122.3005 -58.6305 -123.0456 56.0233 179.6484 0.0536 0.5695 -179.0254 -179.8107 0.3427 -0.7082 179.4451 -0.0493 -179.9048 179.5499 -0.3056 0.327 -179.8899 -179.8272 -0.0441 -0.3443 -179.9909 179.5104 -0.1363 0.2065 179.8531 -179.5757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0009229825 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 0 152.1058 AuxInfo=1/0/N:17,15,16,13,14,1,2,12,5,4,11,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:22CCOC3CHHHHHO1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1s4;s1;s2;s2;s5;s1;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552550 0.000000 2.399697 1.512123 0.000000 2.399697 2.363996 1.335120 0.000000 1.552550 2.473158 2.363996 1.512123 0.000000 1.093617 2.218206 3.304768 3.304768 2.218206 0.000000 2.216079 1.096757 2.187702 3.201839 3.365639 2.821992 0.000000 2.212322 1.100219 2.158895 3.018005 3.073925 2.422950 1.756188 0.000000 2.212322 3.073925 3.018005 2.158895 1.100219 2.422950 4.089184 3.331180 0.000000 1.095029 2.175029 2.960106 2.960106 2.175029 1.761192 2.369428 3.032825 3.032825 0.000000 3.789191 3.751207 2.450184 1.440000 2.606155 4.667220 4.511916 4.342517 3.008727 4.236072 0.000000 2.569862 3.757139 3.580362 2.545347 1.540000 3.142628 4.431378 4.510332 2.126978 2.579500 3.098825 0.000000 2.920732 4.349767 4.563169 3.762427 2.563446 3.217271 4.822128 5.111158 3.080643 2.535813 4.464253 1.405109 0.000000 3.845362 4.794987 4.215924 2.984866 2.563446 4.497265 5.476528 5.564027 2.973361 3.854314 2.843796 1.405109 2.410239 0.000000 4.293006 5.680195 5.785458 4.904616 3.849944 4.575932 6.072667 6.487510 4.312055 3.778103 5.345967 2.435585 1.393852 2.784535 0.000000 4.968673 6.028030 5.515633 4.336752 3.849944 5.551250 6.604433 6.850076 4.236055 4.764631 4.090697 2.435585 2.784535 1.393852 2.410886 0.000000 5.155482 6.407807 6.193107 5.143038 4.360008 5.589818 6.866489 7.251711 4.784035 4.740311 5.200462 2.820008 2.419053 2.419053 1.395784 1.395784 0.000000 2.542951 4.047623 4.619520 4.073535 2.755235 2.569992 4.423057 4.719962 3.230462 2.075998 5.042893 2.156295 1.085571 3.396243 2.149142 3.870090 3.399718 0.000000 4.197530 4.862232 3.988169 2.690912 2.755235 4.920162 5.619400 5.558445 3.045991 4.396531 2.078378 2.156295 3.396243 1.085571 3.870090 2.149142 3.399718 4.296672 0.000000 4.899002 6.326018 6.614076 5.842147 4.712454 5.035667 6.610163 7.110037 5.153835 4.266434 6.384076 3.415024 2.149706 3.870798 1.086281 3.397739 2.155975 2.468546 4.956361 0.000000 5.929516 6.876091 6.189383 4.977221 4.712454 6.555226 7.464265 7.692578 5.040192 5.764603 4.430961 3.415024 3.870798 2.149706 3.397739 1.086281 2.155975 4.956361 2.468546 4.299093 0.000000 6.205910 7.461780 7.240883 6.195491 5.446009 6.611935 7.873083 8.321457 5.848127 5.727442 6.164720 3.906009 3.403966 3.403966 2.157761 2.157761 1.086000 4.296569 4.296569 2.487762 2.487762 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:17,15,16,13,14,1,2,12,5,4,11,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:22CCOC3CHHHHHO1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1s4;s1;s2;s2;s5;s1;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9429037 0.6491857 0.5085550 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:17,15,16,13,14,1,2,12,5,4,11,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:22CCOC3CHHHHHO1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1s4;s1;s2;s2;s5;s1;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512375 0.000000 2.340537 1.440188 0.000000 2.364063 2.293763 1.348165 0.000000 1.519359 2.350041 2.338940 1.525405 0.000000 1.097300 2.187834 3.295966 3.337519 2.209488 0.000000 2.208338 1.096594 2.060560 3.142087 3.315592 2.761046 0.000000 2.185633 1.101993 2.070274 2.869428 2.823630 2.455120 1.781911 0.000000 2.144373 2.696633 2.779737 2.081474 1.109111 2.453915 3.773979 2.724385 0.000000 1.101041 2.150620 2.787617 2.806607 2.163783 1.776496 2.419630 3.065436 3.059755 0.000000 3.523898 3.437704 2.232129 1.201432 2.465900 4.491335 4.199408 3.958004 2.898212 3.833256 0.000000 2.606411 3.756188 3.644562 2.552868 1.503127 3.079089 4.605631 4.303257 2.126748 2.786552 3.002495 0.000000 2.989080 4.390335 4.545984 3.662821 2.539724 3.234383 5.034917 5.051182 3.254080 2.754800 4.185556 1.399760 0.000000 3.886834 4.827290 4.413859 3.114014 2.511798 4.365878 5.750261 5.262480 2.758553 4.139289 3.058223 1.403376 2.408097 0.000000 4.384821 5.775557 5.828893 4.829713 3.820324 4.569029 6.403380 6.432831 4.432319 4.078162 5.120042 2.430678 1.396043 2.782408 0.000000 5.037599 6.111431 5.722975 4.424550 3.799426 5.427659 6.976890 6.597357 4.080434 5.114090 4.244606 2.431218 2.783327 1.392499 2.408693 0.000000 5.244874 6.516650 6.331249 5.144128 4.317801 5.517440 7.262165 7.104409 4.768964 5.095377 5.149029 2.814925 2.419056 2.418086 1.393265 1.396051 0.000000 2.610118 4.071402 4.510897 3.922932 2.765407 2.703299 4.539326 4.780412 3.541954 2.149629 4.661675 2.165630 1.092745 3.405128 2.150685 3.875916 3.401846 0.000000 4.212676 4.860258 4.249953 2.933640 2.702645 4.753684 5.850316 5.155720 2.669150 4.646897 2.644472 2.159504 3.398621 1.092391 3.874790 2.155902 3.406757 4.310098 0.000000 5.000753 6.438751 6.621683 5.734021 4.694382 5.072860 6.947155 7.133836 5.343192 4.539494 6.087825 3.415775 2.156206 3.875311 1.092946 3.402540 2.159946 2.466284 4.967688 0.000000 6.002431 6.973038 6.455795 5.117166 4.665444 6.411717 7.875021 7.399636 4.817471 6.136551 4.733465 3.417488 3.876313 2.154126 3.401683 1.093014 2.161746 4.968909 2.477625 4.309291 0.000000 6.310328 7.599015 7.399929 6.202796 5.410544 6.545952 8.321488 8.194375 5.838406 6.107090 6.129850 3.907694 3.410673 3.409271 2.161236 2.163699 1.092769 4.302771 4.309539 2.493295 2.494865 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:17,15,16,13,14,1,2,12,5,4,11,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:22CCOC3CHHHHHO1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1s4;s1;s2;s2;s5;s1;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1921623 0.6198815 0.5124317 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= 229 229 229 229 229 MxSgAt= 22 MxSgA2= 22. def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 230 A 218 A 218 370 230 43 43 664.7620137111 22 22 22 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 -0.0009224519 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 230 A 218 A 218 370 230 43 43 675.0946515639 22 22 22 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 -0.0009225091 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 230 A 218 A 218 370 230 43 43 666.6634239374 22 22 22 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 -0.0009177128 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 230 A 218 A 218 370 230 43 43 667.0925868098 22 22 22 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 -0.0009133305 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 230 A 218 A 218 370 230 43 43 667.6721189022 22 22 22 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 -0.0009134782 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 230 A 218 A 218 370 230 43 43 667.6778022785 22 22 22 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 -0.0009125688 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 230 A 218 A 218 370 230 43 43 667.5385606511 22 22 22 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 -0.0009099825 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 230 A 218 A 218 370 230 43 43 667.9223969088 22 22 22 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 -0.0009113488 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 230 A 218 A 218 370 230 43 43 668.3865456947 22 22 22 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 -0.0009125332 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 230 A 218 A 218 370 230 43 43 668.4239810637 22 22 22 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 -0.0009127556 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 230 A 218 A 218 370 230 43 43 668.4333509821 22 22 22 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 -0.0009129259 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 230 A 218 A 218 370 230 43 43 668.4275858364 22 22 22 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 -0.0009129428 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 230 A 218 A 218 370 230 43 43 668.4313301230 22 22 22 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 -0.0009129867 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 230 A 218 A 218 370 230 43 43 668.4289806160 22 22 22 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 -0.0009129868 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= 5253 NPrTT= 19101 LenC2= 5086 LenP2D= 14117. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 218 RedAO= T EigKep= 2.89D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 229 229 229 229 229 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -536.793145151296 -536.697434620199 0.095710531097 -536.934530942492 -0.237096322293 -537.020493686117 -0.085962743625 -537.038237698114 -0.017744011996 -537.040197641636 -0.001959943523 -537.040370020486 -0.000172378849 -537.040381029157 -0.000011008671 -537.040381831570 -0.000000802413 -537.040382150739 -0.000000319169 -537.040382156262 -0.000000005523 -537.040382157457 -0.000000001195 -537.040382157498 -0.000000000041 -537.040382157502 -0.000000000004 -537.040382158 14 5.313784922714e+02 -2.569008623930e+03 8.404346882998e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864207236 LenY= 7864153895 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. 5.13466144e-01 -2.66529472e+00 3.86528155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 8 6 6 1 1 1 1 1 8 6 6 6 6 6 6 1 1 1 1 1 0.006091933 -0.003011320 0.018035857 -0.035621532 -0.003950466 -0.005802199 -0.007698695 -0.000949281 -0.009229028 -0.079899505 0.023646870 0.119535666 0.003578916 0.023627954 -0.011386970 0.001737683 -0.002075738 -0.000715067 -0.002606328 0.006385791 0.011661251 -0.003427555 -0.000180675 0.010233684 0.003492208 -0.004426666 0.005003464 0.000845764 0.001951779 -0.000061512 0.115014847 -0.035862861 -0.137950139 -0.000235442 0.000553416 0.004993949 -0.000555488 -0.002776124 0.007446696 -0.003793365 -0.001712386 -0.004983464 -0.001774648 -0.000909379 0.005279607 0.004091798 -0.001268683 -0.007408069 0.003944113 -0.002635010 0.001077318 0.001826840 -0.000938668 -0.004750321 0.001521232 -0.001106075 0.001728316 -0.000143105 0.001229681 -0.004440089 -0.002989021 0.001328271 0.003318983 -0.003400648 0.003079568 -0.001587931 0.137950139 0.029654879 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) Closed 1 1 1 -537.106737712099 -537.106741472097 -0.000003759998 -537.106741458168 0.000000013929 -537.106741481305 -0.000000023136 -537.106741484744 -0.000000003439 -537.106741484824 -0.000000000080 -537.106741484847 -0.000000000023 -537.106741485 7 5.320878592156e+02 -2.586040184308e+03 8.484233727488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864207236 LenY= 7864153895 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) PT5630S 2021-04-29T22:10:06.000+02:00 1.97666331e-01 -1.83800669e+00 8.40162114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -537.1067415 7.851E-9 4.712E-6 3.8191883,1.8986429,-5.7178312,-4.724122,-5.7386567,-2.5480759 C01 [X(C10H10O2)] 0.3713953 -1.0439868 -1.7015787 -0.000004814 0.000000193 -0.000000122 0.000000111 -0.000005252 0.000001442 0.000003781 -0.000001797 -0.000005889 0.000007946 -0.000003841 -0.000021322 0.000007244 0.000000355 0.000003921 -0.000004094 -0.000004078 0.000003364 -0.000001494 -0.000002995 -0.000001957 -0.000000585 -0.000001627 0.000003463 -0.000003102 0.000001686 0.000004655 -0.000000172 -0.000004625 -0.000003339 -0.000003601 0.000011333 0.000015898 -0.000002903 -0.000001615 -0.000000993 -0.000003182 -0.000000742 -0.000001196 0.000000132 0.000005299 0.000000728 0.000000673 -0.000000870 -0.000000129 0.000001701 0.000004466 0.000001662 0.000000625 0.000000295 -0.000000672 -0.000001425 -0.000005694 -0.000001046 0.000001275 0.000004714 0.000001478 -0.000001648 -0.000003808 -0.000001827 0.000002624 0.000006827 0.000001993 0.000000909 0.000001775 -0.000000112 152.1058 AuxInfo=1/0/N:17,15,16,13,14,1,2,12,5,4,11,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:22CCOC3CHHHHHO1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1s4;s1;s2;s2;s5;s1;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BATMAN-NODE2 BREMOND E80 ES64L-G16RevC.01 60 C1[X(C10H10O2)] 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 0 152.1058 AuxInfo=1/0/N:17,15,16,13,14,1,2,12,5,4,11,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:22CCOC3CHHHHHO1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1s4;s1;s2;s2;s5;s1;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; E80 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 12 12 16 12 12 1 1 1 1 1 16 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l101.exe) Structure from the checkpoint file: "E80.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 1 1 1 1 2 2 2 3 4 4 5 5 12 12 13 13 14 14 15 15 16 16 17 2 5 6 10 3 7 8 4 5 11 9 12 13 14 15 18 16 19 17 20 17 21 22 1.5124 1.5194 1.0973 1.101 1.4402 1.0966 1.102 1.3482 1.5254 1.2014 1.1091 1.5031 1.3998 1.4034 1.396 1.0927 1.3925 1.0924 1.3933 1.0929 1.3961 1.093 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 1 1 3 3 7 2 3 3 5 1 1 1 4 4 9 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 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 5 6 10 6 10 10 3 7 8 7 8 8 4 5 11 11 4 9 12 9 12 12 13 14 14 15 18 18 16 19 19 17 20 20 17 21 21 16 22 22 101.6366 112.9702 109.7538 114.2466 110.3083 107.8228 104.8533 114.7176 112.4952 107.8701 108.316 108.2855 110.6533 108.811 122.0994 129.0742 101.8705 108.3271 119.1597 103.25 114.9016 108.0576 122.0251 119.5434 118.4252 120.7785 120.1505 119.0698 120.8177 119.3041 119.8781 120.2836 119.5664 120.1498 120.2577 119.6638 120.0781 119.4334 120.2849 120.2807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 10 10 10 2 2 2 6 6 6 10 10 10 1 7 8 2 2 3 3 3 11 11 11 1 1 4 4 9 9 5 5 14 14 5 5 13 13 12 12 18 18 12 12 19 19 13 13 20 20 14 14 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 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 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 4 4 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 3 7 8 3 7 8 3 7 8 4 9 12 4 9 12 4 9 12 4 4 4 5 11 1 9 12 1 9 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 -33.141 -151.2772 84.3574 -156.0073 85.8565 -38.5089 83.6325 -34.5037 -158.8691 32.4221 -76.0203 160.0106 154.4102 45.9679 -78.0013 -83.9473 167.6104 43.6412 20.9164 143.6026 -99.3983 0.7254 179.4191 -21.693 90.6156 -151.9714 159.7325 -87.9588 29.4541 1.0547 -179.8764 122.3005 -58.6305 -123.0456 56.0233 179.6484 0.0536 0.5695 -179.0254 -179.8107 0.3427 -0.7082 179.4451 -0.0493 -179.9048 179.5499 -0.3056 0.327 -179.8899 -179.8272 -0.0441 -0.3443 -179.9909 179.5104 -0.1363 0.2065 179.8531 -179.5757 0.0709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00393 0.00642 0.01634 0.01738 0.01811 0.02125 0.02203 0.02342 0.02468 0.02616 0.02683 0.02851 0.02974 0.03865 0.04070 0.04443 0.04865 0.05305 0.05625 0.06596 0.08412 0.09226 0.10410 0.10526 0.11051 0.11354 0.11934 0.12337 0.13540 0.18728 0.19047 0.19114 0.20002 0.21211 0.23378 0.24150 0.26052 0.27057 0.30514 0.31598 0.31863 0.32242 0.33707 0.33889 0.34235 0.34672 0.34859 0.35674 0.35725 0.35974 0.36071 0.36465 0.39257 0.42499 0.43380 0.48319 0.48570 0.52073 0.93369 Angle between quadratic step and forces= 79.03 degrees. 1 2 0.00012255 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.85797 2.87117 2.07360 2.08067 2.72156 2.07226 2.08247 2.54766 2.88260 2.27038 2.09592 2.84050 2.64516 2.65200 2.63814 2.06499 2.63144 2.06432 2.63289 2.06537 2.63815 2.06550 2.06503 1.77389 1.97170 1.91557 1.99398 1.92524 1.88186 1.83004 2.00220 1.96341 1.88269 1.89047 1.88994 1.93126 1.89911 2.13104 2.25277 1.77798 1.89067 2.07973 1.80205 2.00541 1.88596 2.12974 2.08643 2.06691 2.10798 2.09702 2.07816 2.10867 2.08225 2.09227 2.09935 2.08683 2.09701 2.09889 2.08853 2.09576 2.08451 2.09937 2.09929 -0.57842 -2.64029 1.47231 -2.72284 1.49848 -0.67211 1.45966 -0.60220 -2.77279 0.56587 -1.32680 2.79271 2.69497 0.80229 -1.36138 -1.46516 2.92535 0.76168 0.36506 2.50634 -1.73483 0.01266 3.13145 -0.37861 1.58154 -2.65240 2.78786 -1.53517 0.51407 0.01841 -3.13944 2.13455 -1.02330 -2.14755 0.97779 3.13546 0.00094 0.00994 -3.12458 -3.13829 0.00598 -0.01236 3.13191 -0.00086 -3.13993 3.13374 -0.00533 0.00571 -3.13967 -3.13858 -0.00077 -0.00601 -3.14143 3.13305 -0.00238 0.00360 3.13903 -3.13419 0.00124 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00006 0.00004 0.00005 0.00007 0.00005 0.00006 0.00008 0.00006 -0.00005 -0.00005 -0.00003 -0.00006 -0.00005 -0.00003 -0.00006 -0.00005 -0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00010 0.00006 0.00008 0.00004 0.00012 0.00014 0.00011 -0.00024 -0.00019 -0.00021 -0.00016 -0.00024 -0.00020 0.00005 0.00005 0.00001 0.00001 -0.00005 -0.00007 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 2.85799 2.87116 2.07359 2.08066 2.72155 2.07226 2.08246 2.54766 2.88258 2.27040 2.09592 2.84052 2.64516 2.65200 2.63814 2.06499 2.63144 2.06432 2.63289 2.06537 2.63815 2.06550 2.06503 1.77391 1.97170 1.91555 1.99396 1.92526 1.88186 1.83003 2.00219 1.96344 1.88268 1.89046 1.88994 1.93127 1.89912 2.13103 2.25277 1.77799 1.89068 2.07973 1.80204 2.00542 1.88594 2.12975 2.08642 2.06690 2.10799 2.09701 2.07817 2.10867 2.08225 2.09226 2.09935 2.08683 2.09701 2.09889 2.08853 2.09576 2.08451 2.09937 2.09929 -0.57838 -2.64023 1.47235 -2.72279 1.49855 -0.67206 1.45972 -0.60212 -2.77273 0.56582 -1.32685 2.79268 2.69491 0.80224 -1.36141 -1.46521 2.92530 0.76165 0.36506 2.50632 -1.73485 0.01262 3.13135 -0.37855 1.58162 -2.65236 2.78798 -1.53503 0.51418 0.01817 -3.13963 2.13434 -1.02346 -2.14779 0.97759 3.13550 0.00098 0.00995 -3.12457 -3.13833 0.00591 -0.01237 3.13188 -0.00087 -3.13993 3.13373 -0.00533 0.00571 -3.13967 -3.13855 -0.00074 -0.00600 -3.14143 3.13304 -0.00239 0.00360 3.13903 -3.13419 0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.000432 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.429651e-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 1 1 1 1 2 2 2 3 4 4 5 5 12 12 13 13 14 14 15 15 16 16 17 2 5 6 10 3 7 8 4 5 11 9 12 13 14 15 18 16 19 17 20 17 21 22 1.5124 1.5194 1.0973 1.101 1.4402 1.0966 1.102 1.3482 1.5254 1.2014 1.1091 1.5031 1.3998 1.4034 1.396 1.0927 1.3925 1.0924 1.3933 1.0929 1.3961 1.093 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 1 3 3 7 2 3 3 5 1 1 1 4 4 9 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 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 5 6 10 6 10 10 3 7 8 7 8 8 4 5 11 11 4 9 12 9 12 12 13 14 14 15 18 18 16 19 19 17 20 20 17 21 21 16 22 22 101.6366 112.9702 109.7538 114.2466 110.3083 107.8228 104.8533 114.7176 112.4952 107.8701 108.316 108.2855 110.6533 108.811 122.0994 129.0742 101.8705 108.3271 119.1597 103.25 114.9016 108.0576 122.0251 119.5434 118.4252 120.7785 120.1505 119.0698 120.8177 119.3041 119.8781 120.2836 119.5664 120.1498 120.2577 119.6638 120.0781 119.4334 120.2849 120.2807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 10 10 10 2 2 2 6 6 6 10 10 10 1 7 8 2 2 3 3 3 11 11 11 1 1 4 4 9 9 5 5 14 14 5 5 13 13 12 12 18 18 12 12 19 19 13 13 20 20 14 14 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 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 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 4 4 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 3 7 8 3 7 8 3 7 8 4 9 12 4 9 12 4 9 12 4 4 4 5 11 1 9 12 1 9 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 -33.141 -151.2772 84.3574 -156.0073 85.8565 -38.5089 83.6325 -34.5037 -158.8691 32.4221 -76.0203 160.0106 154.4102 45.9679 -78.0013 -83.9473 167.6104 43.6412 20.9164 143.6026 -99.3983 0.7254 179.4191 -21.693 90.6156 -151.9714 159.7325 -87.9588 29.4541 1.0547 -179.8764 122.3005 -58.6305 -123.0456 56.0233 179.6484 0.0536 0.5695 -179.0254 -179.8107 0.3427 -0.7082 179.4451 -0.0493 -179.9048 179.5499 -0.3056 0.327 -179.8899 -179.8272 -0.0441 -0.3443 -179.9909 179.5104 -0.1363 0.2065 179.8531 -179.5757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 230 A 218 A 218 370 230 43 43 668.4289806160 22 22 22 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 -0.0009129868 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.512375 0.000000 2.340537 1.440188 0.000000 2.364063 2.293763 1.348165 0.000000 1.519359 2.350041 2.338940 1.525405 0.000000 1.097300 2.187834 3.295966 3.337519 2.209488 0.000000 2.208338 1.096594 2.060560 3.142087 3.315592 2.761046 0.000000 2.185633 1.101993 2.070274 2.869428 2.823630 2.455120 1.781911 0.000000 2.144373 2.696633 2.779737 2.081474 1.109111 2.453915 3.773979 2.724385 0.000000 1.101041 2.150620 2.787617 2.806607 2.163783 1.776496 2.419630 3.065436 3.059755 0.000000 3.523898 3.437704 2.232129 1.201432 2.465900 4.491335 4.199408 3.958004 2.898212 3.833256 0.000000 2.606411 3.756188 3.644562 2.552868 1.503127 3.079089 4.605631 4.303257 2.126748 2.786552 3.002495 0.000000 2.989080 4.390335 4.545984 3.662821 2.539724 3.234383 5.034917 5.051182 3.254080 2.754800 4.185556 1.399760 0.000000 3.886834 4.827290 4.413859 3.114014 2.511798 4.365878 5.750261 5.262480 2.758553 4.139289 3.058223 1.403376 2.408097 0.000000 4.384821 5.775557 5.828893 4.829713 3.820324 4.569029 6.403380 6.432831 4.432319 4.078162 5.120042 2.430678 1.396043 2.782408 0.000000 5.037599 6.111431 5.722975 4.424550 3.799426 5.427659 6.976890 6.597357 4.080434 5.114090 4.244606 2.431218 2.783327 1.392499 2.408693 0.000000 5.244874 6.516650 6.331249 5.144128 4.317801 5.517440 7.262165 7.104409 4.768964 5.095377 5.149029 2.814925 2.419056 2.418086 1.393265 1.396051 0.000000 2.610118 4.071402 4.510897 3.922932 2.765407 2.703299 4.539326 4.780412 3.541954 2.149629 4.661675 2.165630 1.092745 3.405128 2.150685 3.875916 3.401846 0.000000 4.212676 4.860258 4.249953 2.933640 2.702645 4.753684 5.850316 5.155720 2.669150 4.646897 2.644472 2.159504 3.398621 1.092391 3.874790 2.155902 3.406757 4.310098 0.000000 5.000753 6.438751 6.621683 5.734021 4.694382 5.072860 6.947155 7.133836 5.343192 4.539494 6.087825 3.415775 2.156206 3.875311 1.092946 3.402540 2.159946 2.466284 4.967688 0.000000 6.002431 6.973038 6.455795 5.117166 4.665444 6.411717 7.875021 7.399636 4.817471 6.136551 4.733465 3.417488 3.876313 2.154126 3.401683 1.093014 2.161746 4.968909 2.477625 4.309291 0.000000 6.310328 7.599015 7.399929 6.202796 5.410544 6.545952 8.321488 8.194375 5.838406 6.107090 6.129850 3.907694 3.410673 3.409271 2.161236 2.163699 1.092769 4.302771 4.309539 2.493295 2.494865 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:17,15,16,13,14,1,2,12,5,4,11,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:22CCOC3CHHHHHO1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1s4;s1;s2;s2;s5;s1;s4;s5;s12;s12;s13;s14;s15s16;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1921623 0.6198815 0.5124317 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= 5253 NPrTT= 19101 LenC2= 5086 LenP2D= 14117. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 218 RedAO= T EigKep= 2.89D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 229 229 229 229 229 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -537.106741484843 -537.106741485 1 5.320878593828e+02 -2.586040185452e+03 8.484233737254e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864207236 LenY= 7864153895 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 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= 69 NMatS0= 69 NMatT0= 0 NMatD0= 69 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 910000000 NMat= 69 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.09D-14 1.45D-09 XBig12= 1.82D+02 6.42D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.09D-14 1.45D-09 XBig12= 4.01D+01 1.53D+00. 66 vectors produced by pass 2 Test12= 1.09D-14 1.45D-09 XBig12= 2.68D-01 5.04D-02. 66 vectors produced by pass 3 Test12= 1.09D-14 1.45D-09 XBig12= 1.58D-03 4.06D-03. 66 vectors produced by pass 4 Test12= 1.09D-14 1.45D-09 XBig12= 3.36D-06 1.65D-04. 44 vectors produced by pass 5 Test12= 1.09D-14 1.45D-09 XBig12= 2.96D-09 4.57D-06. 5 vectors produced by pass 6 Test12= 1.09D-14 1.45D-09 XBig12= 2.31D-12 1.00D-07. 3 vectors produced by pass 7 Test12= 1.09D-14 1.45D-09 XBig12= 1.70D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.96D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.119 -11.849 144.609 11.717 15.213 86.346 220.693 -14.831 209.147 16.949 21.423 117.821 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) PT2179.500S 2021-04-29T22:12:24.000+02:00 1.97664063e-01 -1.83800505e+00 8.40162679e-01 1.72119444e+02 -1.18493325e+01 1.44608525e+02 1.17174413e+01 1.52126459e+01 8.63463251e+01 -7.8018 -0.0011 -0.0007 -0.0007 11.7581 14.4999 39.8239 92.3145 126.7328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6875 92.2921 126.7008 188.3544 236.4335 274.2726 349.7164 415.4185 431.7587 503.6154 562.4481 626.2600 635.2002 675.4495 714.2282 719.7775 752.9087 828.1957 852.3806 875.9998 926.6813 944.9497 982.6828 988.3762 1012.1449 1015.1644 1021.4741 1056.2655 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