Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 25-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 6 6 34 34 205 (5D, 7F) def2TZVP 2 2 D3H[O(Sb),C3(F.F),3C2(F)] C3H[O(Sb),C3(F.F),SGH(F3)] RPBE1PBE def2TZVP FOpt #P pbe1pbe/def2tzvp em=gd3bj scrf=(solvent=dmso) opt=(maxstep=10,notrust,GDIIS) freq 216.75201599999997 0 1 AuxInfo=1/1/N:2;3;4;5;6;1/rA:6SbFFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/TZ_solv/SbF5.log chk=SbF5.chk #P pbe1pbe/def2tzvp em=gd3bj scrf=(solvent=dmso) opt=(maxstep=10,notru 1/8=10,9=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=1,72=21,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=10,9=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=21,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/8=10,9=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 121 19 19 19 19 19 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 5 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.8488 1.8488 1.8584 1.8488 1.8584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 2 2 2 2 3 3 3 4 5 1 1 1 1 1 1 1 1 1 3 4 5 6 4 5 6 5 6 120.0 90.0 120.0 90.0 90.0 120.0 90.0 90.0 90.0 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 A10 A11 4 4 1 1 6 6 2 2 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 2 2 2 2 2 3 3 1 1 1 1 1 1 1 4 5 6 5 6 5 6 3 3 3 4 5 4 5 -120.0 180.0 120.0 -90.0 -120.0 90.0 120.0 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 151 88 A' A" 127 78 A' A" 360 239 445.4335904367 3 4.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 8523 LenC2= 2449 LenP2D= 6341. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 205 RedAO= T EigKep= 2.67D-03 NBF= 127 78 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 127 78 Berny optimization. local minimum Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.06423 0.07791 0.09519 0.10846 0.12615 0.18043 0.25000 0.26664 0.27078 0.27891 0.27891 0.32710 1 2 0.00074614 0.00000031 0.00000036 0.00000015 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 D7 3.49539 3.49539 3.51873 3.49539 3.51873 2.09440 1.57080 2.09440 1.57080 1.57080 2.09440 1.57080 1.57080 1.57080 3.14159 3.14159 -2.09440 3.14159 2.09440 -1.57080 -2.09440 1.57080 2.09440 -0.00042 -0.00038 -0.00005 -0.00038 -0.00005 0.00006 0.00005 0.00008 0.00009 -0.00001 -0.00014 -0.00005 -0.00004 -0.00004 0.00013 0.00001 -0.00006 0.00000 0.00006 -0.00003 -0.00008 -0.00003 -0.00014 -0.00127 -0.00127 -0.00006 -0.00127 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00009 0.00005 0.00000 0.00005 0.00000 0.00058 0.00069 0.00058 0.00069 -0.00034 -0.00116 -0.00035 -0.00035 -0.00035 0.00138 0.00000 -0.00058 -0.00000 0.00058 -0.00059 -0.00058 -0.00059 -0.00116 0.00006 0.00006 -0.00006 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 3.49545 3.49545 3.51867 3.49545 3.51867 2.09440 1.57080 2.09440 1.57080 1.57080 2.09440 1.57080 1.57080 1.57080 3.14159 3.14159 -2.09440 3.14159 2.09440 -1.57080 -2.09440 1.57080 2.09440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000158 0.000061 0.000028 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.764738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.8497 1.8497 1.862 1.8497 1.862 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 2 2 2 2 3 3 3 4 5 1 1 1 1 1 1 1 1 1 3 4 5 6 4 5 6 5 6 120.0 90.0 120.0 90.0 90.0 120.0 90.0 90.0 90.0 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A10 4 1 6 2 -1 180.0 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 2 2 2 2 2 3 1 1 1 1 1 1 4 5 6 5 6 5 3 3 3 4 5 4 -120.0 180.0 120.0 -90.0 -120.0 90.0 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0033798960 PCM UFF Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 216.75201599999997 AuxInfo=1/1/N:2;3;4;5;6;1/rA:6SbFFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 0.000000 1.848767 0.000000 1.848767 3.202158 0.000000 1.858415 2.621382 2.621382 0.000000 1.848767 3.202158 3.202158 2.621382 0.000000 1.858415 2.621382 2.621382 3.716830 2.621382 0.000000 F5Sb C3H 6 CS 2 CS 2 0 0 0 0 0 0 216.75201599999997 AuxInfo=1/1/N:2;3;4;5;6;1/rA:6SbFFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 2.5942661 2.2104388 2.2104388 0 0 0 0 0 0 216.75201599999997 AuxInfo=1/1/N:2;3;4;5;6;1/rA:6SbFFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 0.000000 1.849681 0.000000 1.849681 3.203742 0.000000 1.862031 2.624592 2.624592 0.000000 1.849681 3.203742 3.203742 2.624592 0.000000 1.862031 2.624592 2.624592 3.724062 2.624592 0.000000 F5Sb D3H 12 C2V 4 C2V 4 0 0 0 0 0 0 216.75201599999997 AuxInfo=1/1/N:2;3;4;5;6;1/rA:6SbFFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 2.5917019 2.2045803 2.2045803 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 6 MxSgA2= 6. 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 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 8523 LenC2= 2449 LenP2D= 6341. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 205 RedAO= T EigKep= 2.68D-03 NBF= 77 28 50 50 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 77 28 50 50 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 6 MxSgA2= 6. 1 = 5.64D-02 ExpMax= 3.55D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (E')|(E')|(A')|(A')|(A")|(A')|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(A')|(A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(E")|(E") (A')|(E')|(E')|(A")|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A")|(A')|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(E")|(E")|(A")|(A')|(E')|(E')|(A')|(A")|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(A')|(E')|(E')|(A")|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A")|(A')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(E')|(E')|(A")|(A')|(E')|(E')|(A')|(A")|(A')|(A")|(E')|(E')|(A')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(A")|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A")|(A')|(A")|(E")|(E")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A')|(E')|(E')|(A")|(A')|(A")|(A')|(E')|(E')|(A')|(A') 1.33226763e-15 2.38228016e-22 -5.77315973e-15 1 2 3 4 5 6 51 9 9 9 9 9 0.000000000 0.000402576 0.000000000 -0.000042055 0.000257311 -0.000000000 0.000213922 -0.000220122 -0.000000000 0.000000000 -0.000073401 0.001995377 -0.000171867 -0.000292962 0.000000000 0.000000000 -0.000073401 -0.001995377 0.001995377 0.000683677 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -739.321599028762 -739.321599014544 0.000000014218 -739.321599026651 -0.000000012107 -739.321599045204 -0.000000018553 -739.321599044988 0.000000000216 -739.321599045124 -0.000000000136 -739.321599045 6 5.903926031727e+02 -2.592698882142e+03 8.180334867090e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40208973038 LenY= 40208915476 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. (Enter /home/kwy/g16/l716.exe) PT959.500S 2021-11-25T08:11:07.000 1-A'. -1.89487960e-15 7.54951652e-15 1.33226763e-15 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (A')|(E')|(E')|(A")|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(E")|(E")|(A')|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(E')|(E')|(E")|(E")|(A")|(A')|(E')|(E')|(A')|(A")|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(A')|(E')|(E')|(A")|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(E')|(E')|(A")|(A')|(E')|(E')|(A')|(A")|(A')|(A")|(E')|(E')|(A')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(E')|(E')|(A')|(?A)|(?A)|(?A)|(E")|(E")|(A")|(A')|(A")|(A")|(A')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(A")|(A')|(A")|(E")|(E")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A')|(E')|(E')|(A")|(A')|(A")|(A')|(E')|(E')|(A')|(A')|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-24.80896|-24.80896|-24.80895|-24.79380|-24.79379|Alpha|occ.|eigenvalues|--|-5.91578|-4.13726|-4.13725|-4.13246|-1.49874|Alpha|occ.|eigenvalues|--|-1.48905|-1.48905|-1.47244|-1.47244|-1.27465|Alpha|occ.|eigenvalues|--|-1.23603|-1.23376|-1.23376|-1.19561|-0.68112|Alpha|occ.|eigenvalues|--|-0.55924|-0.55677|-0.55676|-0.49934|-0.49933|Alpha|occ.|eigenvalues|--|-0.48381|-0.48381|-0.47943|-0.47218|-0.47059|Alpha|occ.|eigenvalues|--|-0.46542|-0.46542|-0.44860|-0.44860|Alpha|virt.|eigenvalues|--|-0.13315|0.01751|0.01752|0.06561|0.14573|Alpha|virt.|eigenvalues|--|0.14576|0.17808|0.18141|0.30212|0.30212|Alpha|virt.|eigenvalues|--|0.31671|0.32959|0.32959|0.50390|0.53913|Alpha|virt.|eigenvalues|--|0.54133|0.54133|0.54275|0.54275|0.57369|Alpha|virt.|eigenvalues|--|0.60724|0.67139|0.67139|0.70615|0.70615|Alpha|virt.|eigenvalues|--|0.72037|0.72463|0.72464|0.74503|0.74504|Alpha|virt.|eigenvalues|--|0.74624|0.74624|0.77393|0.78103|0.87760|Alpha|virt.|eigenvalues|--|0.87760|0.96030|1.03177|1.11524|1.12590|Alpha|virt.|eigenvalues|--|1.12590|1.14913|1.19340|1.19341|1.22272|Alpha|virt.|eigenvalues|--|1.22878|1.29746|1.29747|1.91012|1.91394|Alpha|virt.|eigenvalues|--|1.91394|1.92085|1.92085|1.92727|1.92727|Alpha|virt.|eigenvalues|--|1.99271|1.99271|2.00238|2.00238|2.06785|Alpha|virt.|eigenvalues|--|2.10816|2.11587|2.11587|2.12703|2.15969|Alpha|virt.|eigenvalues|--|2.22275|2.22275|2.26264|2.26264|2.59705|Alpha|virt.|eigenvalues|--|2.59705|2.59990|2.61166|2.64669|2.64670|Alpha|virt.|eigenvalues|--|2.72379|2.73225|2.73225|2.76237|2.80822|Alpha|virt.|eigenvalues|--|3.15703|3.23351|3.23351|3.24815|3.24816|Alpha|virt.|eigenvalues|--|3.25081|3.25081|3.30503|3.30504|3.30809|Alpha|virt.|eigenvalues|--|3.36292|3.53043|3.53043|3.61026|3.72273|Alpha|virt.|eigenvalues|--|3.95568|4.09437|4.14646|4.14647|4.17014|Alpha|virt.|eigenvalues|--|4.51639|6.80645|6.80645|6.81631|6.81668|Alpha|virt.|eigenvalues|--|6.81668|6.82317|6.82318|6.82649|6.82649|Alpha|virt.|eigenvalues|--|6.84267|6.84267|6.84340|6.84444|6.84456|Alpha|virt.|eigenvalues|--|6.84456|6.84514|6.84515|6.84684|6.85562|Alpha|virt.|eigenvalues|--|6.85708|6.85870|6.86067|6.86844|6.86844|Alpha|virt.|eigenvalues|--|6.88042|6.88081|6.88753|6.88753|6.90425|Alpha|virt.|eigenvalues|--|6.90908|6.90908|6.92698|6.92698|6.93877|Alpha|virt.|eigenvalues|--|6.94773|8.22708|8.23833|8.23833|8.24595|Alpha|virt.|eigenvalues|--|8.24595|8.27013|8.27014|8.28449|8.28449|Alpha|virt.|eigenvalues|--|8.33978|8.34799|8.34800|8.40341|8.40341|Alpha|virt.|eigenvalues|--|8.41933|8.60337|8.60337|8.62454|8.62454|Alpha|virt.|eigenvalues|--|8.65576|8.69605|8.70253|8.70254|8.78611|Alpha|virt.|eigenvalues|--|8.81188|39.26626|39.26626|39.38614|40.33447|Alpha|virt.|eigenvalues|--|56.90805|56.94351|57.11182|57.11183|57.15637|Alpha|virt.|eigenvalues|--|112.90768|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|Sb|19.614552|0.273095|0.273095|0.304932|0.273095|0.304932|2|F|0.273095|9.167659|-0.002937|-0.021798|-0.002937|-0.021798|3|F|0.273095|-0.002937|9.167659|-0.021798|-0.002937|-0.021798|4|F|0.304932|-0.021798|-0.021798|9.150190|-0.021798|0.001494|5|F|0.273095|-0.002937|-0.002937|-0.021798|9.167659|-0.021798|6|F|0.304932|-0.021798|-0.021798|0.001494|-0.021798|9.150190|Mulliken|charges:|1|1|Sb|1.956298|2|F|-0.391284|3|F|-0.391284|4|F|-0.391223|5|F|-0.391284|6|F|-0.391223|Sum|of|Mulliken|charges|=|-0.00000|Mulliken|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|Sb|1.956298|2|F|-0.391284|3|F|-0.391284|4|F|-0.391223|5|F|-0.391284|6|F|-0.391223|Electronic|spatial|extent|(au):|<R**2>=|668.3413|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-50.9769|YY=|-50.9769|ZZ=|-55.1281|XY=|-0.0000|XZ=|-0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|1.3837|YY=|1.3837|ZZ=|-2.7675|XY=|-0.0000|XZ=|-0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|7.0036|YYY=|0.0000|ZZZ=|0.0000|XYY=|-7.0036|XXY=|-0.0000|XXZ=|0.0000|XZZ=|-0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|-0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-205.1839|YYYY=|-205.1839|ZZZZ=|-277.7374|XXXY=|-0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|-0.0000|ZZZY=|-0.0000|XXYY=|-68.3946|XXZZ=|-73.4803|YYZZ=|-73.4803|XXYZ=|-0.0000|YYXZ=|-0.0000|ZZXY=|-0.0000|N-N=|4.454302105407D+02|E-N=-2.593677288325D+03|KE=|5.904103083199D+02 (A1')|(E')|(E')|(A2")|(E')|(E')|(A1')|(A2")|(E")|(E")|(A1')|(E')|(E')|(A1')|(A2")|(E')|(E')|(E")|(E")|(A2')|(A1')|(E')|(E')|(E")|(E")|(A2")|(E')|(E')|(E')|(E')|(E")|(E")|(A2")|(A2')|(E')|(E')|(A1')|(A2")|(A1')|(E')|(E')|(A1')|(E")|(E")|(A2")|(A1')|(E')|(E')|(A1")|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A1')|(A2")|(E')|(E')|(A2')|(A1')|(E')|(E')|(E")|(E")|(E')|(E')|(A1')|(A2")|(E")|(E")|(A1')|(E')|(E')|(A2')|(A2")|(A1')|(E")|(E")|(E")|(E")|(E')|(E')|(E')|(E')|(A2")|(A2')|(E')|(E')|(A1')|(A2")|(A1')|(A2")|(E')|(E')|(A1')|(A1')|(E")|(E")|(A1")|(E')|(E')|(E")|(E")|(E')|(E')|(E')|(E')|(A1')|(?B)|(?B)|(?B)|(E")|(E")|(A2")|(A2')|(A1")|(A2")|(A1')|(E")|(E")|(A2")|(A1')|(E')|(E')|(A2')|(E")|(E")|(E')|(E')|(A2")|(A1')|(A1")|(E")|(E")|(E')|(E')|(E")|(E")|(E')|(E')|(A1')|(E")|(E")|(E')|(E')|(A2")|(E")|(E")|(E')|(E')|(A2')|(A1')|(E')|(E')|(A2")|(A1')|(E')|(E')|(A2")|(A1')|(A2")|(A1')|(E')|(E')|(A1')|(A1')|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-24.80930|-24.80930|-24.80928|-24.79358|-24.79357|Alpha|occ.|eigenvalues|--|-5.91634|-4.13778|-4.13778|-4.13300|-1.49871|Alpha|occ.|eigenvalues|--|-1.48944|-1.48944|-1.47291|-1.47291|-1.27425|Alpha|occ.|eigenvalues|--|-1.23518|-1.23394|-1.23393|-1.19565|-0.68116|Alpha|occ.|eigenvalues|--|-0.55877|-0.55669|-0.55669|-0.49912|-0.49911|Alpha|occ.|eigenvalues|--|-0.48395|-0.48394|-0.47957|-0.47214|-0.47051|Alpha|occ.|eigenvalues|--|-0.46499|-0.46499|-0.44845|-0.44845|Alpha|virt.|eigenvalues|--|-0.13444|0.01688|0.01689|0.06496|0.14557|Alpha|virt.|eigenvalues|--|0.14559|0.17800|0.18023|0.30137|0.30137|Alpha|virt.|eigenvalues|--|0.31674|0.32938|0.32938|0.50383|0.53895|Alpha|virt.|eigenvalues|--|0.54095|0.54096|0.54271|0.54271|0.57347|Alpha|virt.|eigenvalues|--|0.60731|0.67137|0.67137|0.70587|0.70587|Alpha|virt.|eigenvalues|--|0.72065|0.72446|0.72447|0.74478|0.74480|Alpha|virt.|eigenvalues|--|0.74604|0.74604|0.77376|0.78055|0.87684|Alpha|virt.|eigenvalues|--|0.87684|0.95978|1.02973|1.11452|1.12556|Alpha|virt.|eigenvalues|--|1.12556|1.14869|1.19390|1.19391|1.22112|Alpha|virt.|eigenvalues|--|1.22626|1.29673|1.29674|1.91006|1.91386|Alpha|virt.|eigenvalues|--|1.91386|1.92041|1.92041|1.92730|1.92731|Alpha|virt.|eigenvalues|--|1.99259|1.99260|2.00173|2.00173|2.06786|Alpha|virt.|eigenvalues|--|2.10805|2.11387|2.11387|2.12584|2.15806|Alpha|virt.|eigenvalues|--|2.22122|2.22122|2.26110|2.26110|2.59602|Alpha|virt.|eigenvalues|--|2.59602|2.59859|2.60948|2.64523|2.64524|Alpha|virt.|eigenvalues|--|2.72260|2.73182|2.73182|2.76205|2.80834|Alpha|virt.|eigenvalues|--|3.15537|3.23189|3.23190|3.24843|3.24844|Alpha|virt.|eigenvalues|--|3.25053|3.25053|3.30367|3.30367|3.30583|Alpha|virt.|eigenvalues|--|3.36177|3.52839|3.52840|3.60528|3.72277|Alpha|virt.|eigenvalues|--|3.95401|4.09275|4.14554|4.14555|4.16987|Alpha|virt.|eigenvalues|--|4.51376|6.80674|6.80674|6.81619|6.81660|Alpha|virt.|eigenvalues|--|6.81661|6.82339|6.82340|6.82649|6.82649|Alpha|virt.|eigenvalues|--|6.84301|6.84302|6.84335|6.84431|6.84452|Alpha|virt.|eigenvalues|--|6.84453|6.84500|6.84501|6.84666|6.85617|Alpha|virt.|eigenvalues|--|6.85765|6.85924|6.86108|6.86813|6.86814|Alpha|virt.|eigenvalues|--|6.88026|6.88060|6.88715|6.88715|6.90405|Alpha|virt.|eigenvalues|--|6.90859|6.90859|6.92718|6.92718|6.93854|Alpha|virt.|eigenvalues|--|6.94689|8.22689|8.23823|8.23824|8.24555|Alpha|virt.|eigenvalues|--|8.24555|8.26975|8.26975|8.28444|8.28444|Alpha|virt.|eigenvalues|--|8.33944|8.34727|8.34727|8.40258|8.40259|Alpha|virt.|eigenvalues|--|8.41861|8.60166|8.60166|8.62239|8.62239|Alpha|virt.|eigenvalues|--|8.65458|8.69396|8.70141|8.70142|8.78489|Alpha|virt.|eigenvalues|--|8.80960|39.26465|39.26465|39.37786|40.33173|Alpha|virt.|eigenvalues|--|56.90516|56.94283|57.11029|57.11029|57.15455|Alpha|virt.|eigenvalues|--|112.90643|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|Sb|19.616608|0.272870|0.272870|0.304143|0.272870|0.304143|2|F|0.272870|9.166969|-0.002930|-0.021646|-0.002930|-0.021646|3|F|0.272870|-0.002930|9.166969|-0.021646|-0.002930|-0.021646|4|F|0.304143|-0.021646|-0.021646|9.151545|-0.021646|0.001468|5|F|0.272870|-0.002930|-0.002930|-0.021646|9.166969|-0.021646|6|F|0.304143|-0.021646|-0.021646|0.001468|-0.021646|9.151545|Mulliken|charges:|1|1|Sb|1.956497|2|F|-0.390687|3|F|-0.390687|4|F|-0.392218|5|F|-0.390687|6|F|-0.392218|Sum|of|Mulliken|charges|=|-0.00000|Mulliken|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|Sb|1.956497|2|F|-0.390687|3|F|-0.390687|4|F|-0.392218|5|F|-0.390687|6|F|-0.392218|Electronic|spatial|extent|(au):|<R**2>=|669.5825|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-50.9748|YY=|-50.9748|ZZ=|-55.2000|XY=|-0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|1.4084|YY=|1.4084|ZZ=|-2.8168|XY=|-0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|-6.9922|ZZZ=|-0.0000|XYY=|0.0000|XXY=|6.9922|XXZ=|0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|-0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-205.2961|YYYY=|-205.2961|ZZZZ=|-278.9781|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-68.4320|XXZZ=|-73.6703|YYZZ=|-73.6703|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|4.449511932147D+02|E-N=-2.592698869980D+03|KE=|5.903926031727D+02 (?A)|(?A)|(?A)|(A')|(A")|(A')|(E')|(E')|(A")|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A")|(A')|(E')|(E')|(E")|(E") (?A)|(?A)|(?A)|(A1')|(A2")|(A1')|(E')|(E')|(A2")|(A1')|(E')|(E')|(E")|(E")|(A1')|(A2")|(E')|(E')|(A1')|(A1')|(A2")|(E')|(E')|(E")|(E")|(E')|(E')|(A2')|(A2")|(A1')|(E')|(E')|(E")|(E") 0 -739.321599 8.701E-9 1.95E-4 1.0471165,1.0471165,-2.0942329,0.,0.,0. D03H [O(Sb1),C3(F1.F1),3C2(F1)] 0. 0. 0. 0.000000001 0.000407342 0.000000000 -0.000000001 -0.000421095 -0.000000000 -0.000394555 0.000081755 0.000000000 -0.000000000 -0.000074878 -0.000051813 0.000394556 0.000081754 0.000000000 -0.000000000 -0.000074878 0.000051813 216.75201599999997 AuxInfo=1/1/N:2;3;4;5;6;1/rA:6SbFFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 2 D3H[O(Sb),C3(F.F),3C2(F)] RPBE1PBE def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVP Freq 0 0 0 0 0 0 216.75201599999997 AuxInfo=1/1/N:2;3;4;5;6;1/rA:6SbFFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 121 19 19 19 19 19 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 5 1 1 1 1 1 5610.0000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "SbF5.chk" Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.8497 1.8497 1.862 1.8497 1.862 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 2 2 2 2 3 3 3 4 5 1 1 1 1 1 1 1 1 1 3 4 5 6 4 5 6 5 6 120.0 90.0 120.0 90.0 90.0 120.0 90.0 90.0 90.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A10 A11 4 4 1 1 6 6 2 2 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 D1 D2 D3 D4 D5 D6 D7 2 2 2 2 2 3 3 1 1 1 1 1 1 1 4 5 6 5 6 5 6 3 3 3 4 5 4 5 -120.0 180.0 120.0 -90.0 -120.0 90.0 120.0 calculate D2E/DX2 analytically|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. 0.00727 0.00932 0.05112 0.06365 0.08637 0.13211 0.18096 0.27335 0.28205 0.30021 0.30062 0.32744 Angle between quadratic step and forces= 67.68 degrees. 1 2 3 0.00543161 0.00001552 0.00000000 0.00001638 0.00000210 0.00000210 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 D7 3.49539 3.49539 3.51873 3.49539 3.51873 2.09440 1.57080 2.09440 1.57080 1.57080 2.09440 1.57080 1.57080 1.57080 3.14159 3.14159 -2.09440 3.14159 2.09440 -1.57080 -2.09440 1.57080 2.09440 -0.00042 -0.00038 -0.00005 -0.00038 -0.00005 0.00006 0.00005 0.00008 0.00009 -0.00001 -0.00014 -0.00005 -0.00004 -0.00004 0.00013 0.00001 -0.00006 0.00000 0.00006 -0.00003 -0.00008 -0.00003 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00120 -0.00127 -0.00004 -0.00127 -0.00004 0.00560 -0.00103 0.00560 -0.00103 0.00051 -0.01120 0.00051 0.00051 0.00051 -0.00205 0.00000 -0.00560 0.00000 0.00560 0.00089 -0.00560 0.00089 -0.01120 0.00322 0.00322 -0.00005 0.00322 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.49861 3.49861 3.51868 3.49861 3.51868 2.09440 1.57080 2.09440 1.57080 1.57080 2.09440 1.57080 1.57080 1.57080 3.14159 3.14159 -2.09440 3.14159 2.09440 -1.57080 -2.09440 1.57080 2.09440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000158 0.003222 0.001164 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.661940e-06 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 93 30 58 58 A1 A2 B1 B2 77 28 50 50 A1 A2 B1 B2 205 360 239 34 34 444.9545715988 6 6 3 4.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0033783841 PCM UFF Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.849681 0.000000 1.849681 3.203742 0.000000 1.862031 2.624592 2.624592 0.000000 1.849681 3.203742 3.203742 2.624592 0.000000 1.862031 2.624592 2.624592 3.724062 2.624592 0.000000 F5Sb D3H 12 C2V 4 C2V 4 0 0 0 0 0 0 216.75201599999997 AuxInfo=1/1/N:2;3;4;5;6;1/rA:6SbFFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 2.5917019 2.2045803 2.2045803 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 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 8523 LenC2= 2449 LenP2D= 6341. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 205 RedAO= T EigKep= 2.68D-03 NBF= 77 28 50 50 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 77 28 50 50 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 6 MxSgA2= 6. 1 (?A)|(?A)|(?A)|(A1')|(A2")|(A1')|(E')|(E')|(A2")|(A1')|(E')|(E')|(E")|(E")|(A1')|(A2")|(E')|(E')|(A1')|(A1')|(A2")|(E')|(E')|(E")|(E")|(E')|(E')|(A2')|(A2")|(A1')|(E')|(E')|(E")|(E") (A1')|(E')|(E')|(A2")|(E')|(E')|(A1')|(A2")|(E")|(E")|(A1')|(E')|(E')|(A1')|(A2")|(E')|(E')|(E")|(E")|(A2')|(A1')|(E')|(E')|(E")|(E")|(A2")|(E')|(E')|(E')|(E')|(E")|(E")|(A2")|(A2')|(E')|(E')|(A1')|(A2")|(A1')|(E')|(E')|(A1')|(E")|(E")|(A2")|(A1')|(E')|(E')|(A1")|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A1')|(A2")|(E')|(E')|(A2')|(A1')|(E')|(E')|(E")|(E")|(E')|(E')|(A1')|(A2")|(E")|(E")|(A1')|(E')|(E')|(A2')|(A2")|(A1')|(E")|(E")|(E")|(E")|(E')|(E')|(E')|(E')|(A2")|(A2')|(E')|(E')|(A1')|(A2")|(A1')|(A2")|(E')|(E')|(A1')|(A1')|(E")|(E")|(A1")|(E')|(E')|(E")|(E")|(E')|(E')|(E')|(E')|(A1')|(?B)|(?B)|(?B)|(E")|(E")|(A2")|(A2')|(A1")|(A2")|(A1')|(E")|(E")|(A2")|(A1')|(E')|(E')|(A2')|(E")|(E")|(E')|(E')|(A2")|(A1')|(A1")|(E")|(E")|(E')|(E')|(E")|(E")|(E')|(E')|(A1')|(E")|(E")|(E')|(E')|(A2")|(E")|(E")|(E')|(E')|(A2')|(A1')|(E')|(E')|(A2")|(A1')|(E')|(E')|(A2")|(A1')|(A2")|(A1')|(E')|(E')|(A1')|(A1')|Leave|Link|401|at|Thu|Nov|25|08:11:08|2021,|MaxMem=|40265318400|cpu:|6.7|elap:|0.1 Closed 1 1 1 -739.321599045137 -739.321599045 1 5.903926048983e+02 -2.592698871706e+03 8.180334745475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40208973038 LenY= 40208915476 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. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 51. 1796 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=279153151. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 4.84D-14 8.33D-09 XBig12= 1.89D+01 2.26D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 4.84D-14 8.33D-09 XBig12= 3.65D+00 5.69D-01. 12 vectors produced by pass 2 Test12= 4.84D-14 8.33D-09 XBig12= 1.03D-01 9.35D-02. 12 vectors produced by pass 3 Test12= 4.84D-14 8.33D-09 XBig12= 7.06D-03 3.03D-02. 12 vectors produced by pass 4 Test12= 4.84D-14 8.33D-09 XBig12= 4.90D-05 1.44D-03. 12 vectors produced by pass 5 Test12= 4.84D-14 8.33D-09 XBig12= 1.12D-06 2.93D-04. 12 vectors produced by pass 6 Test12= 4.84D-14 8.33D-09 XBig12= 9.34D-09 1.80D-05. 8 vectors produced by pass 7 Test12= 4.84D-14 8.33D-09 XBig12= 4.12D-11 1.44D-06. 4 vectors produced by pass 8 Test12= 4.84D-14 8.33D-09 XBig12= 1.28D-13 7.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 96 with 12 vectors. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 38.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 37.602 -0.000 37.597 0.000 -0.000 40.786 41.916 -0.000 41.916 -0.000 0.000 44.968 (Enter /home/kwy/g16/l716.exe) PT970.200S 2021-11-25T08:11:27.000 2.46749476e-15 -1.82495360e-15 7.03239030e-16 3.76020138e+01 -4.95367702e-11 3.75968331e+01 7.55460673e-12 -2.98079671e-09 4.07864102e+01 -33.6251 -21.1697 -0.4748 -0.1088 1.3144 8.0047 79.7940 80.1427 230.9472 1 2 3 4 5 6 7 8 9 10 11 12 ?A|?A|?A|?A|?B|?B|?B|?A|?A|?B|?A|?A 79.7930 80.1415 230.9472 231.6711 257.3461 267.8570 268.1489 616.5991 674.8561 702.8540 709.1489 709.1932 19.2162 19.2106 23.9116 23.9229 23.3520 18.9984 19.0009 18.9984 18.9984 23.2905 22.4579 22.4556 0.0721 0.0727 0.7514 0.7565 0.9112 0.8031 0.8050 4.2557 5.0979 6.7789 6.6542 6.6543 2.6311 2.5534 75.6356 75.7128 81.2613 0.0000 0.0595 0.0000 0.0024 186.6366 146.4855 146.4764 -0.05 -0.00 0.00 0.71 -0.00 0.00 0.13 0.34 0.00 -0.34 -0.00 -0.00 0.13 -0.34 -0.00 -0.34 -0.00 0.00 0.00 -0.05 -0.00 -0.00 -0.06 0.00 0.33 0.52 -0.00 0.00 -0.34 -0.00 -0.33 0.52 -0.00 0.00 -0.34 0.00 -0.22 -0.00 -0.00 0.31 -0.00 0.00 -0.07 0.22 0.00 0.61 0.00 -0.00 -0.07 -0.22 -0.00 0.61 0.00 -0.00 0.00 -0.22 -0.00 -0.00 -0.20 0.00 0.22 0.19 0.00 -0.00 0.61 -0.00 -0.22 0.19 0.00 -0.00 0.61 0.00 0.00 0.00 -0.21 -0.00 0.00 0.53 -0.00 -0.00 0.56 -0.00 -0.01 -0.16 0.00 -0.00 0.56 0.00 0.01 -0.16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.54 0.46 0.00 -0.00 0.00 0.00 -0.54 -0.46 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.63 -0.00 -0.00 -0.30 -0.00 0.46 -0.00 0.00 -0.00 -0.30 0.00 -0.46 -0.00 0.00 -0.00 0.00 -0.00 -0.31 0.00 -0.27 0.16 0.00 -0.00 0.00 0.60 0.27 0.16 0.00 0.00 0.00 -0.60 -0.00 0.00 -0.00 0.00 0.48 -0.00 0.42 -0.24 -0.00 -0.00 0.00 0.38 -0.42 -0.24 -0.00 0.00 0.00 -0.38 0.00 -0.00 -0.21 -0.00 -0.00 -0.03 -0.00 0.00 -0.03 0.00 0.00 0.69 0.00 0.00 -0.03 0.00 -0.00 0.69 -0.18 0.00 -0.00 0.01 -0.00 -0.00 0.60 -0.34 -0.00 -0.02 0.00 0.00 0.60 0.34 0.00 -0.02 0.00 0.00 -0.00 -0.18 0.00 0.00 0.80 -0.00 -0.34 0.20 0.00 -0.00 -0.02 0.00 0.34 0.20 0.00 -0.00 -0.02 -0.00 51 9 9 9 9 9 298.150 1.00000 1 2 3 4 5 6 51 9 9 9 9 9 120.90380 18.99840 18.99840 18.99840 18.99840 18.99840 215.89582 696.35371 818.63254 818.63254 0.0 0.84186 -0.5397 0.0 0.5397 0.84186 1.0 0.0 -0.0 6 0.12438 0.10580 0.10580 2.59170 2.20458 2.20458 28881.2 114.80 115.31 332.28 333.32 370.26 385.39 385.81 887.15 970.97 1011.25 1020.31 1020.37 0.011000 0.018410 0.019354 -0.020632 -739.310599 -739.303189 -739.302245 -739.342231 11.553 23.010 84.159 0.000 0.000 0.000 0.889 2.981 42.012 0.889 2.981 24.076 9.775 17.048 18.072 1 0.600 1.963 3.896 2 0.600 1.963 3.887 3 0.653 1.794 1.872 4 0.653 1.793 1.866 5 0.667 1.750 1.680 6 0.673 1.732 1.610 7 0.673 1.732 1.608 8 0.976 0.997 0.422 0.309206e+10 9.490248 21.852104 0.354824e+15 14.550012 33.502642 0.608457e-03 -3.215770 -7.404584 1 0.258105e+01 0.411797 0.948198 2 0.256969e+01 0.409880 0.943785 3 0.852474e+00 -0.069319 -0.159613 4 0.849539e+00 -0.070816 -0.163061 5 0.755729e+00 -0.121634 -0.280073 6 0.722295e+00 -0.141286 -0.325322 7 0.721402e+00 -0.141823 -0.326559 8 0.238023e+00 -0.623380 -1.435387 0.698223e+02 1.843994 4.245953 1 0.312904e+01 0.495411 1.140725 2 0.311788e+01 0.493859 1.137153 3 0.148829e+01 0.172687 0.397626 4 0.148576e+01 0.171948 0.395924 5 0.140616e+01 0.148035 0.340863 6 0.137847e+01 0.139397 0.320974 7 0.137774e+01 0.139166 0.320442 8 0.105376e+01 0.022744 0.052369 0.100000e+01 0.000000 0.000000 0.124687e+09 8.095820 18.641315 0.407566e+05 4.610198 10.615374 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (A1')|(E')|(E')|(A2")|(E')|(E')|(A1')|(A2")|(E")|(E")|(A1')|(E')|(E')|(A1')|(A2")|(E')|(E')|(E")|(E")|(A2')|(A1')|(E')|(E')|(E")|(E")|(A2")|(E')|(E')|(E')|(E')|(E")|(E")|(A2")|(A2')|(E')|(E')|(A1')|(A2")|(A1')|(E')|(E')|(A1')|(E")|(E")|(A2")|(A1')|(E')|(E')|(A1")|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A1')|(A2")|(E')|(E')|(A2')|(A1')|(E')|(E')|(E")|(E")|(E')|(E')|(A1')|(A2")|(E")|(E")|(A1')|(E')|(E')|(A2')|(A2")|(A1')|(E")|(E")|(E")|(E")|(E')|(E')|(E')|(E')|(A2")|(A2')|(E')|(E')|(A1')|(A2")|(A1')|(A2")|(E')|(E')|(A1')|(A1')|(E")|(E")|(A1")|(E')|(E')|(E")|(E")|(E')|(E')|(E')|(E')|(A1')|(?B)|(?B)|(?B)|(E")|(E")|(A2")|(A2')|(A1")|(A2")|(A1')|(E")|(E")|(A2")|(A1')|(E')|(E')|(A2')|(E")|(E")|(E')|(E')|(A2")|(A1')|(A1")|(E")|(E")|(E')|(E')|(E")|(E")|(E')|(E')|(A1')|(E")|(E")|(E')|(E')|(A2")|(E")|(E")|(E')|(E')|(A2')|(A1')|(E')|(E')|(A2")|(A1')|(E')|(E')|(A2")|(A1')|(A2")|(A1')|(E')|(E')|(A1')|(A1')|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-24.80930|-24.80930|-24.80928|-24.79358|-24.79357|Alpha|occ.|eigenvalues|--|-5.91634|-4.13778|-4.13778|-4.13300|-1.49871|Alpha|occ.|eigenvalues|--|-1.48944|-1.48944|-1.47291|-1.47291|-1.27425|Alpha|occ.|eigenvalues|--|-1.23518|-1.23394|-1.23393|-1.19565|-0.68116|Alpha|occ.|eigenvalues|--|-0.55877|-0.55669|-0.55669|-0.49912|-0.49911|Alpha|occ.|eigenvalues|--|-0.48395|-0.48394|-0.47957|-0.47214|-0.47051|Alpha|occ.|eigenvalues|--|-0.46499|-0.46499|-0.44845|-0.44845|Alpha|virt.|eigenvalues|--|-0.13444|0.01688|0.01689|0.06496|0.14557|Alpha|virt.|eigenvalues|--|0.14559|0.17799|0.18023|0.30137|0.30137|Alpha|virt.|eigenvalues|--|0.31674|0.32938|0.32938|0.50383|0.53895|Alpha|virt.|eigenvalues|--|0.54095|0.54096|0.54271|0.54271|0.57347|Alpha|virt.|eigenvalues|--|0.60731|0.67137|0.67137|0.70587|0.70587|Alpha|virt.|eigenvalues|--|0.72065|0.72446|0.72447|0.74478|0.74480|Alpha|virt.|eigenvalues|--|0.74604|0.74604|0.77376|0.78055|0.87684|Alpha|virt.|eigenvalues|--|0.87684|0.95978|1.02973|1.11452|1.12556|Alpha|virt.|eigenvalues|--|1.12556|1.14869|1.19390|1.19391|1.22112|Alpha|virt.|eigenvalues|--|1.22626|1.29673|1.29674|1.91006|1.91386|Alpha|virt.|eigenvalues|--|1.91386|1.92041|1.92041|1.92730|1.92731|Alpha|virt.|eigenvalues|--|1.99259|1.99260|2.00173|2.00173|2.06786|Alpha|virt.|eigenvalues|--|2.10805|2.11387|2.11387|2.12584|2.15806|Alpha|virt.|eigenvalues|--|2.22122|2.22122|2.26110|2.26110|2.59602|Alpha|virt.|eigenvalues|--|2.59602|2.59859|2.60948|2.64523|2.64524|Alpha|virt.|eigenvalues|--|2.72260|2.73182|2.73182|2.76205|2.80834|Alpha|virt.|eigenvalues|--|3.15537|3.23189|3.23190|3.24843|3.24844|Alpha|virt.|eigenvalues|--|3.25053|3.25053|3.30367|3.30367|3.30583|Alpha|virt.|eigenvalues|--|3.36177|3.52839|3.52840|3.60528|3.72277|Alpha|virt.|eigenvalues|--|3.95401|4.09275|4.14554|4.14555|4.16987|Alpha|virt.|eigenvalues|--|4.51376|6.80674|6.80674|6.81619|6.81660|Alpha|virt.|eigenvalues|--|6.81661|6.82339|6.82340|6.82649|6.82649|Alpha|virt.|eigenvalues|--|6.84301|6.84302|6.84335|6.84431|6.84452|Alpha|virt.|eigenvalues|--|6.84453|6.84500|6.84501|6.84666|6.85617|Alpha|virt.|eigenvalues|--|6.85765|6.85924|6.86108|6.86813|6.86814|Alpha|virt.|eigenvalues|--|6.88026|6.88060|6.88715|6.88715|6.90405|Alpha|virt.|eigenvalues|--|6.90859|6.90859|6.92718|6.92718|6.93854|Alpha|virt.|eigenvalues|--|6.94689|8.22689|8.23823|8.23824|8.24555|Alpha|virt.|eigenvalues|--|8.24555|8.26975|8.26975|8.28444|8.28444|Alpha|virt.|eigenvalues|--|8.33944|8.34727|8.34727|8.40258|8.40259|Alpha|virt.|eigenvalues|--|8.41861|8.60166|8.60166|8.62239|8.62239|Alpha|virt.|eigenvalues|--|8.65458|8.69396|8.70141|8.70142|8.78489|Alpha|virt.|eigenvalues|--|8.80960|39.26465|39.26465|39.37786|40.33173|Alpha|virt.|eigenvalues|--|56.90516|56.94283|57.11029|57.11029|57.15455|Alpha|virt.|eigenvalues|--|112.90643|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|Sb|19.616608|0.272870|0.272870|0.304143|0.272870|0.304143|2|F|0.272870|9.166969|-0.002930|-0.021646|-0.002930|-0.021646|3|F|0.272870|-0.002930|9.166969|-0.021646|-0.002930|-0.021646|4|F|0.304143|-0.021646|-0.021646|9.151545|-0.021646|0.001468|5|F|0.272870|-0.002930|-0.002930|-0.021646|9.166969|-0.021646|6|F|0.304143|-0.021646|-0.021646|0.001468|-0.021646|9.151545|Mulliken|charges:|1|1|Sb|1.956497|2|F|-0.390687|3|F|-0.390687|4|F|-0.392218|5|F|-0.390687|6|F|-0.392218|Sum|of|Mulliken|charges|=|-0.00000|Mulliken|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|Sb|1.956497|2|F|-0.390687|3|F|-0.390687|4|F|-0.392218|5|F|-0.390687|6|F|-0.392218|APT|charges:|1|1|Sb|3.515216|2|F|-0.702236|3|F|-0.702522|4|F|-0.703682|5|F|-0.702522|6|F|-0.703682|Sum|of|APT|charges|=|0.00057|APT|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|Sb|3.515216|2|F|-0.702236|3|F|-0.702522|4|F|-0.703682|5|F|-0.702522|6|F|-0.703682|Electronic|spatial|extent|(au):|<R**2>=|669.5825|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|-0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-50.9748|YY=|-50.9748|ZZ=|-55.2000|XY=|0.0000|XZ=|0.0000|YZ=|-0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|1.4084|YY=|1.4084|ZZ=|-2.8168|XY=|0.0000|XZ=|0.0000|YZ=|-0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|-6.9922|ZZZ=|0.0000|XYY=|-0.0000|XXY=|6.9922|XXZ=|-0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-205.2961|YYYY=|-205.2961|ZZZZ=|-278.9781|XXXY=|-0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|-0.0000|ZZZX=|0.0000|ZZZY=|-0.0000|XXYY=|-68.4320|XXZZ=|-73.6703|YYZZ=|-73.6703|XXYZ=|-0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|4.449511932147D+02|E-N=-2.592698877045D+03|KE=|5.903926048983D+02 (?A)|(?A)|(?A)|(A1')|(A2")|(A1')|(E')|(E')|(A2")|(A1')|(E')|(E')|(E")|(E")|(A1')|(A2")|(E')|(E')|(A1')|(A1')|(A2")|(E')|(E')|(E")|(E")|(E')|(E')|(A2')|(A2")|(A1')|(E')|(E')|(E")|(E") 0 -739.321599 2.469E-9 1.95E-4 0.0110003 0.0184102 1.0471159,1.0471159,-2.0942318,0.,0.,0. D03H [O(Sb1),C3(F1.F1),3C2(F1)] 0. 0. 0. 3.4012091 0. 0. 0. 3.4010202 0. 0. 0. 3.7434195 -0.5070856 -0.000001 0. -0.000001 -1.0205233 0. 0. 0. -0.5790998 -0.8927225 0.2221102 0. 0.221104 -0.6360352 0. 0. 0. -0.5788079 -0.5537816 0. 0. 0. -0.5536311 -0.0006927 0. 0.0010163 -1.0036327 -0.8927242 -0.2221093 0. -0.221103 -0.6360335 0. 0. 0. -0.5788079 -0.5537816 0. 0. 0. -0.5536311 0.0006927 0. -0.0010163 -1.0036327 37.6020138|0.|37.5968331|0.|0.|40.7864102 0.000000001 0.000407342 -0.000000000 -0.000000001 -0.000421071 0.000000000 -0.000394535 0.000081743 0.000000000 -0.000000000 -0.000074878 -0.000051790 0.000394535 0.000081742 0.000000000 -0.000000000 -0.000074878 0.000051790 216.75201599999997 AuxInfo=1/1/N:2;3;4;5;6;1/rA:6SbFFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;;