Gaussian 16 GINC-EXP-1-14 TVU3 Title Card Required ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 6 31 31 88 (5D, 7F) def2SVP 3 3 C4V[C4(FS),2SGV(F2)] C4V[C4(FS),2SGV(F2)] RwB97XD def2SVP FOpt #opt=(recalc=5,gdiis) freq wb97xd scrf=(solvent=methanol) def2svp 127.05701599999999 -1 1 AuxInfo=1/0/N:2;3;4;5;6;1/rA:6nS0F0F0F0F0F0/rB:;;;;;/rC:0,0,.3396;0,1.7223,.1723;0,0,-1.293;1.7223,0,.1723;-1.7223,0,.1723;0,-1.7223,.1723; g16 Output=SF5_anion_Methanol.log nprocshared=8 mem=16GB # opt=(recalc=5,gdiis) freq wb97xd scrf=(solvent=methanol) def2svp 1/10=4,18=20,19=11,26=3,38=1,71=5/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=3,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=3/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=11,26=3,71=5/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=3,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=3/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=20,19=11,26=3,71=5/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.7304 1.6326 1.7304 1.7304 1.7304 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 2 2 2 3 3 3 4 5 1 1 1 1 1 1 1 1 3 4 5 4 5 6 6 6 84.4519 89.4644 89.4644 84.4519 84.4519 84.4519 89.4644 89.4644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A9 A10 A11 A12 2 4 2 4 1 1 1 1 6 5 6 5 3 2 3 2 -1 -1 -2 -2 168.9039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9289 180.0 168.9555 D1 D2 D3 D4 D5 D6 2 2 2 3 3 3 1 1 1 1 1 1 4 5 5 5 6 6 3 3 4 4 4 5 -84.4778 84.4778 84.4778 0.0 84.4778 -84.4778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 40 10 22 22 A1 A2 B1 B2 36 10 21 21 A1 A2 B1 B2 162 94 393.9191162906 3 4.00e+00 60 F Berny optimization. local minimum Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00379 0.08179 0.08807 0.11806 0.11891 0.12954 0.15446 0.21015 0.21968 0.25494 0.28487 0.35406 Angle between quadratic step and forces= 15.32 degrees. 1 2 0.00020637 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 3.27001 3.08523 3.27001 3.27001 3.27001 1.47396 1.56145 1.56145 1.47396 1.47396 1.47396 1.56145 1.56145 2.94793 3.12290 3.14159 2.94883 -1.47441 1.47441 1.47441 0.00000 1.47441 -1.47441 -0.00003 0.00019 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 0.00001 0.00001 0.00008 0.00001 -0.00000 0.00007 -0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00064 -0.00019 -0.00019 -0.00019 0.00012 0.00002 0.00002 0.00012 0.00012 0.00012 0.00002 0.00002 0.00023 0.00004 0.00000 0.00023 -0.00012 0.00012 0.00011 -0.00000 0.00012 -0.00012 -0.00019 0.00064 -0.00019 -0.00019 -0.00019 0.00012 0.00002 0.00002 0.00012 0.00012 0.00012 0.00002 0.00002 0.00023 0.00004 0.00000 0.00023 -0.00012 0.00012 0.00012 0.00000 0.00012 -0.00012 3.26982 3.08587 3.26982 3.26982 3.26982 1.47408 1.56147 1.56147 1.47408 1.47408 1.47408 1.56147 1.56147 2.94816 3.12294 3.14159 2.94906 -1.47453 1.47453 1.47453 0.00000 1.47453 -1.47453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000052 0.000795 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.071982e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.7304 1.6326 1.7304 1.7304 1.7304 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 3 4 5 1 1 1 1 1 1 1 1 3 4 5 4 5 6 6 6 84.4519 89.4644 89.4644 84.4519 84.4519 84.4519 89.4644 89.4644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A9 A10 A11 2 4 2 1 1 1 6 5 6 3 2 3 -1 -1 -2 168.9039 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 178.9289 180.0 D1 D2 D3 D4 D5 2 2 2 3 3 1 1 1 1 1 4 5 5 5 6 3 3 4 4 4 -84.4778 84.4778 84.4778 0.0 84.4778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2;3;4;5;6;1/rA:6nS0F0F0F0F0F0/rB:;;;;;/rC:0,0,.3396;0,1.7223,.1723;0,0,-1.293;1.7223,0,.1723;-1.7223,0,.1723;0,-1.7223,.1723; 0.000000 1.730414 0.000000 1.632634 2.261317 0.000000 1.730414 2.435711 2.261317 0.000000 1.730414 2.435711 2.261317 3.444616 0.000000 1.730414 3.444616 2.261317 2.435711 2.435711 0.000000 F5S(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2;3;4;5;6;1/rA:6nS0F0F0F0F0F0/rB:;;;;;/rC:0,0,.3396;0,1.7223,.1723;0,0,-1.293;1.7223,0,.1723;-1.7223,0,.1723;0,-1.7223,.1723; 3.3598715 3.3598715 2.2419115 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2;3;4;5;6;1/rA:6nS0F0F0F0F0F0/rB:;;;;;/rC:0,0,.3396;0,1.7223,.1723;0,0,-1.293;1.7223,0,.1723;-1.7223,0,.1723;0,-1.7223,.1723; 0.000000 1.730414 0.000000 1.632634 2.261317 0.000000 1.730414 2.435711 2.261317 0.000000 1.730414 2.435711 2.261317 3.444616 0.000000 1.730414 3.444616 2.261317 2.435711 2.435711 0.000000 F5S(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2;3;4;5;6;1/rA:6nS0F0F0F0F0F0/rB:;;;;;/rC:0,0,.3396;0,1.7223,.1723;0,0,-1.293;1.7223,0,.1723;-1.7223,0,.1723;0,-1.7223,.1723; 3.3598715 3.3598715 2.2419115 = 1.35D-01 ExpMax= 9.18D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1) (A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(A1)|(B2) 12 -896.805962585 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23027815. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 9 vectors produced by pass 0 Test12= 1.47D-14 8.33D-09 XBig12= 8.48D-02 1.17D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.47D-14 8.33D-09 XBig12= 1.46D-02 5.20D-02. 9 vectors produced by pass 2 Test12= 1.47D-14 8.33D-09 XBig12= 1.66D-03 1.61D-02. 9 vectors produced by pass 3 Test12= 1.47D-14 8.33D-09 XBig12= 8.22D-05 3.62D-03. 9 vectors produced by pass 4 Test12= 1.47D-14 8.33D-09 XBig12= 3.63D-06 5.94D-04. 9 vectors produced by pass 5 Test12= 1.47D-14 8.33D-09 XBig12= 1.04D-07 8.85D-05. 9 vectors produced by pass 6 Test12= 1.47D-14 8.33D-09 XBig12= 1.42D-09 1.13D-05. 9 vectors produced by pass 7 Test12= 1.47D-14 8.33D-09 XBig12= 1.57D-11 1.49D-06. 5 vectors produced by pass 8 Test12= 1.47D-14 8.33D-09 XBig12= 2.92D-13 1.77D-07. 2 vectors produced by pass 9 Test12= 1.47D-14 8.33D-09 XBig12= 4.22D-15 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 79 with 9 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 16 9 9 9 9 9 0.000000000 0.000000000 -0.000007919 -0.000000000 -0.000028875 0.000048782 -0.000000000 0.000000000 -0.000187211 -0.000028875 0.000000000 0.000048782 0.000028875 -0.000000000 0.000048782 -0.000000000 0.000028875 0.000048782 0.000187211 0.000051621 PT62.700S 2026-02-27T19:23:17.000 1-A1. -89.23266 -24.79710 -24.74232 -24.74217 -24.74217 -24.74204 -8.24834 -6.20184 -6.20184 -6.19437 -1.31535 -1.20616 -1.20010 -1.20010 -1.17078 -0.80751 -0.61003 -0.61003 -0.60072 -0.51064 -0.51064 -0.49591 -0.47202 -0.45390 -0.43615 -0.43615 -0.43605 -0.42399 -0.42399 -0.40802 -0.31816 0.12005 0.17126 0.17126 0.52691 0.64321 0.64321 0.66505 0.76342 0.84197 0.84197 0.95946 0.96486 1.21648 1.21648 1.22421 1.26197 1.27198 1.28540 1.29523 1.29523 1.32519 1.41328 1.41328 1.43374 1.51726 1.56745 1.56745 1.75577 1.85282 1.95387 1.95387 2.39849 3.15969 3.15969 3.16555 3.17280 3.18922 3.19290 3.21446 3.21446 3.21524 3.21589 3.22014 3.22574 3.22574 3.23093 3.26501 3.26501 3.26930 3.26930 3.31921 3.33015 3.44200 3.44200 3.51609 3.60997 3.70852 1-A1. Mulliken charges: 1 1 2 3 4 5 6 S F F F F F 1.341555 -0.489050 -0.385355 -0.489050 -0.489050 -0.489050 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S F F F F F 1.341555 -0.489050 -0.385355 -0.489050 -0.489050 -0.489050 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 33.279 -0.000 33.279 -0.000 0.000 19.715 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.6752 0.6752 -47.3237 -47.3237 -38.8414 0.0000 0.0000 -0.0000 -2.8274 -2.8274 5.6549 0.0000 0.0000 -0.0000 0.0000 0.0000 -1.2111 0.0000 0.0000 -2.9462 -0.0000 0.0000 -2.9462 0.0000 -238.2292 -238.2292 -90.0729 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -67.9973 -48.6620 -48.6620 0.0000 0.0000 0.0000 (A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(B2)|(E)|(E)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(A1)|(B2) (A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1) 0 1-A1 -896.8059626 2.633E-9 5.162E-5 -2.1021254,-2.1021254,4.2042508,0.,0.,0. C04V [C4(F1S1),2SGV(F2)] 0. 0. 0.2656503 0.|0.|0.|0.|0.|0. 0.000000000 0.000000000 -0.000007919 -0.000000000 -0.000028875 0.000048782 -0.000000000 0.000000000 -0.000187211 -0.000028875 0.000000000 0.000048782 0.000028875 -0.000000000 0.000048782 -0.000000000 0.000028875 0.000048782 127.05701599999999 AuxInfo=1/0/N:2;3;4;5;6;1/rA:6nS0F0F0F0F0F0/rB:;;;;;/rC:0,0,.3396;0,1.7223,.1723;0,0,-1.293;1.7223,0,.1723;-1.7223,0,.1723;0,-1.7223,.1723; Gaussian 16 GINC-EXP-1-14 TVU3 Title Card Required ES64L-G16RevC.01 3 C4V[C4(FS),2SGV(F2)] RwB97XD def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2;3;4;5;6;1/rA:6nS0F0F0F0F0F0/rB:;;;;;/rC:0,0,.3396;0,1.7223,.1723;0,0,-1.293;1.7223,0,.1723;-1.7223,0,.1723;0,-1.7223,.1723; Title Card Required Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.7304 1.6326 1.7304 1.7304 1.7304 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 2 2 2 3 3 3 4 5 1 1 1 1 1 1 1 1 3 4 5 4 5 6 6 6 84.4519 89.4644 89.4644 84.4519 84.4519 84.4519 89.4644 89.4644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A9 A10 A11 A12 2 4 2 4 1 1 1 1 6 5 6 5 3 2 3 2 -1 -1 -2 -2 168.9039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9289 180.0 168.9555 D1 D2 D3 D4 D5 D6 2 2 2 3 3 3 1 1 1 1 1 1 4 5 5 5 6 6 3 3 4 4 4 5 -84.4778 84.4778 84.4778 0.0 84.4778 -84.4778 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. 0.00379 0.08179 0.08807 0.11806 0.11891 0.12954 0.15446 0.21015 0.21968 0.25494 0.28487 0.35406 Angle between quadratic step and forces= 15.32 degrees. 1 2 0.00020637 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 3.27001 3.08523 3.27001 3.27001 3.27001 1.47396 1.56145 1.56145 1.47396 1.47396 1.47396 1.56145 1.56145 2.94793 3.12290 3.14159 2.94883 -1.47441 1.47441 1.47441 0.00000 1.47441 -1.47441 -0.00003 0.00019 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 0.00001 0.00001 0.00008 0.00001 -0.00000 0.00007 -0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00064 -0.00019 -0.00019 -0.00019 0.00012 0.00002 0.00002 0.00012 0.00012 0.00012 0.00002 0.00002 0.00023 0.00004 0.00000 0.00023 -0.00012 0.00012 0.00011 -0.00000 0.00012 -0.00012 -0.00019 0.00064 -0.00019 -0.00019 -0.00019 0.00012 0.00002 0.00002 0.00012 0.00012 0.00012 0.00002 0.00002 0.00023 0.00004 0.00000 0.00023 -0.00012 0.00012 0.00012 0.00000 0.00012 -0.00012 3.26982 3.08587 3.26982 3.26982 3.26982 1.47408 1.56147 1.56147 1.47408 1.47408 1.47408 1.56147 1.56147 2.94816 3.12294 3.14159 2.94906 -1.47453 1.47453 1.47453 0.00000 1.47453 -1.47453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000052 0.000795 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.071978e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.7304 1.6326 1.7304 1.7304 1.7304 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 3 4 5 1 1 1 1 1 1 1 1 3 4 5 4 5 6 6 6 84.4519 89.4644 89.4644 84.4519 84.4519 84.4519 89.4644 89.4644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A9 A10 A11 2 4 2 1 1 1 6 5 6 3 2 3 -1 -1 -2 168.9039 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 178.9289 180.0 D1 D2 D3 D4 D5 2 2 2 3 3 1 1 1 1 1 4 5 5 5 6 3 3 4 4 4 -84.4778 84.4778 84.4778 0.0 84.4778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 40 10 22 22 A1 A2 B1 B2 36 10 21 21 A1 A2 B1 B2 88 162 94 31 31 393.9191162906 6 6 3 4.00e+00 60 F 0.000000 1.730414 0.000000 1.632634 2.261317 0.000000 1.730414 2.435711 2.261317 0.000000 1.730414 2.435711 2.261317 3.444616 0.000000 1.730414 3.444616 2.261317 2.435711 2.435711 0.000000 F5S(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2;3;4;5;6;1/rA:6nS0F0F0F0F0F0/rB:;;;;;/rC:0,0,.3396;0,1.7223,.1723;0,0,-1.293;1.7223,0,.1723;-1.7223,0,.1723;0,-1.7223,.1723; 3.3598715 3.3598715 2.2419115 (A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1) (A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(B2)|(E)|(E)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(A1)|(B2) 1 -896.805962585 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23027815. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.47D-14 8.33D-09 XBig12= 1.24D+01 2.41D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.47D-14 8.33D-09 XBig12= 1.52D+00 2.72D-01. 12 vectors produced by pass 2 Test12= 1.47D-14 8.33D-09 XBig12= 6.05D-02 7.83D-02. 12 vectors produced by pass 3 Test12= 1.47D-14 8.33D-09 XBig12= 5.06D-03 3.15D-02. 12 vectors produced by pass 4 Test12= 1.47D-14 8.33D-09 XBig12= 9.45D-05 2.40D-03. 12 vectors produced by pass 5 Test12= 1.47D-14 8.33D-09 XBig12= 8.48D-07 2.49D-04. 12 vectors produced by pass 6 Test12= 1.47D-14 8.33D-09 XBig12= 8.98D-09 2.57D-05. 9 vectors produced by pass 7 Test12= 1.47D-14 8.33D-09 XBig12= 9.99D-11 3.15D-06. 3 vectors produced by pass 8 Test12= 1.47D-14 8.33D-09 XBig12= 1.09D-12 2.11D-07. 2 vectors produced by pass 9 Test12= 1.47D-14 8.33D-09 XBig12= 1.41D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 98 with 12 vectors. Isotropic polarizability for W= 0.000000 28.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT56.400S 2026-02-27T19:23:25.000 -89.23266 -24.79710 -24.74232 -24.74217 -24.74217 -24.74204 -8.24834 -6.20184 -6.20184 -6.19437 -1.31535 -1.20616 -1.20010 -1.20010 -1.17078 -0.80751 -0.61003 -0.61003 -0.60072 -0.51064 -0.51064 -0.49591 -0.47202 -0.45390 -0.43615 -0.43615 -0.43605 -0.42399 -0.42399 -0.40802 -0.31816 0.12005 0.17126 0.17126 0.52691 0.64321 0.64321 0.66505 0.76342 0.84197 0.84197 0.95946 0.96486 1.21648 1.21648 1.22421 1.26197 1.27198 1.28540 1.29523 1.29523 1.32519 1.41328 1.41328 1.43374 1.51726 1.56745 1.56745 1.75577 1.85282 1.95387 1.95387 2.39849 3.15969 3.15969 3.16555 3.17280 3.18922 3.19290 3.21446 3.21446 3.21524 3.21589 3.22014 3.22574 3.22574 3.23093 3.26501 3.26501 3.26930 3.26930 3.31921 3.33015 3.44200 3.44200 3.51609 3.60997 3.70852 1-A1. Mulliken charges: 1 1 2 3 4 5 6 S F F F F F 1.341555 -0.489050 -0.385355 -0.489050 -0.489050 -0.489050 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S F F F F F 1.341555 -0.489050 -0.385355 -0.489050 -0.489050 -0.489050 -1.00000 32.720 -0.000 32.720 -0.000 0.000 20.330 33.279 -0.000 33.279 -0.000 0.000 19.715 -69.7912 -16.2560 -16.2560 -0.0024 0.0002 0.0009 243.9840 243.9840 258.6025 1 2 3 4 5 6 7 8 9 10 11 12 E|E|B2|B1|B2|A1|E|E|A1|E|E|A1 243.9690 243.9690 258.6025 332.5643 463.4308 465.7927 476.8585 476.8585 542.2184 635.3423 635.3423 796.3689 19.1396 19.1396 18.9984 18.9984 18.9984 21.1971 19.0176 19.0176 19.2974 26.5704 26.5704 23.2931 0.6712 0.6712 0.7486 1.2380 2.4040 2.7096 2.5479 2.5479 3.3427 6.3192 6.3192 8.7037 9.9659 9.9659 0.0000 0.0000 0.0000 41.7931 21.2147 21.2147 1.7333 808.9504 808.9504 199.5500 -0.10 0.00 0.00 0.57 0.00 -0.00 -0.35 0.00 0.00 -0.30 -0.00 0.14 -0.30 -0.00 -0.14 0.57 0.00 0.00 -0.00 -0.10 -0.00 0.00 -0.30 0.14 -0.00 -0.35 0.00 -0.00 0.57 0.00 -0.00 0.57 -0.00 0.00 -0.30 -0.14 0.00 0.00 0.00 -0.00 0.04 0.50 0.00 0.00 0.00 -0.04 -0.00 -0.50 0.04 -0.00 -0.50 -0.00 -0.04 0.50 -0.00 -0.00 -0.00 0.50 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.50 -0.00 -0.00 -0.50 0.00 -0.50 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.50 -0.04 0.00 -0.00 0.00 -0.50 -0.00 0.04 0.50 -0.00 0.04 0.00 -0.50 -0.04 0.00 0.00 0.41 0.00 -0.39 -0.22 0.00 0.00 0.18 -0.39 0.00 -0.22 0.39 0.00 -0.22 -0.00 0.39 -0.22 -0.00 -0.04 -0.00 0.00 -0.39 -0.30 0.00 0.70 0.00 -0.00 0.07 -0.00 -0.00 0.07 0.00 0.00 -0.39 0.30 -0.04 0.00 -0.00 0.07 0.00 0.00 0.70 -0.00 -0.00 -0.39 -0.00 -0.30 -0.39 -0.00 0.30 0.07 0.00 -0.00 -0.00 0.00 0.15 0.00 0.28 -0.23 0.00 -0.00 0.67 0.28 -0.00 -0.23 -0.28 -0.00 -0.23 0.00 -0.28 -0.23 -0.00 0.76 -0.00 0.00 -0.37 0.14 0.00 -0.19 -0.00 0.00 -0.18 -0.00 0.00 -0.18 0.00 0.00 -0.37 -0.14 0.76 0.00 -0.00 -0.18 -0.00 0.00 -0.19 -0.00 0.00 -0.37 -0.00 0.14 -0.37 -0.00 -0.14 -0.18 -0.00 -0.00 0.00 -0.00 0.58 -0.00 0.22 -0.07 0.00 -0.00 -0.68 0.22 0.00 -0.07 -0.22 0.00 -0.07 0.00 -0.22 -0.07 16 9 9 9 9 9 298.150 1.00000 1 2 3 4 5 6 16 9 9 9 9 9 31.97207 18.99840 18.99840 18.99840 18.99840 18.99840 126.96409 537.14590 537.14590 805.00108 -0.56143 0.82752 0.0 0.82752 0.56143 0.0 -0.0 -0.0 1.0 4 0.16125 0.16125 0.10759 3.35987 3.35987 2.24191 33323.9 351.02 351.02 372.07 478.49 666.77 670.17 686.09 686.09 780.13 914.12 914.12 1145.80 0.012692 0.018915 0.019859 -0.016053 -896.793270 -896.787048 -896.786104 -896.822016 11.869 21.855 75.583 0.000 0.000 0.000 0.889 2.981 40.430 0.889 2.981 24.188 10.092 15.893 10.965 1 0.659 1.773 1.774 2 0.659 1.773 1.774 3 0.667 1.748 1.671 4 0.715 1.610 1.248 5 0.821 1.331 0.756 6 0.823 1.326 0.749 7 0.833 1.301 0.719 8 0.833 1.301 0.719 9 0.897 1.157 0.561 0.242092e+08 7.383980 17.002241 0.166752e+14 13.222071 30.444943 0.998225e-05 -5.000772 -11.514702 1 0.802247e+00 -0.095692 -0.220338 2 0.802247e+00 -0.095692 -0.220338 3 0.751596e+00 -0.124015 -0.285556 4 0.560946e+00 -0.251079 -0.578131 5 0.365976e+00 -0.436548 -1.005189 6 0.363403e+00 -0.439611 -1.012243 7 0.351669e+00 -0.453866 -1.045066 8 0.351669e+00 -0.453866 -1.045066 9 0.291584e+00 -0.535237 -1.232428 0.687574e+01 0.837319 1.927999 1 0.144530e+01 0.159959 0.368320 2 0.144530e+01 0.159959 0.368320 3 0.140272e+01 0.146970 0.338411 4 0.125144e+01 0.097410 0.224294 5 0.111963e+01 0.049074 0.112996 6 0.111811e+01 0.048485 0.111641 7 0.111129e+01 0.045826 0.105518 8 0.111129e+01 0.045826 0.105518 9 0.107881e+01 0.032945 0.075859 0.100000e+01 0.000000 0.000000 0.562309e+08 7.749975 17.844977 0.431297e+05 4.634776 10.671966 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.6752 0.6752 -47.3237 -47.3237 -38.8414 0.0000 -0.0000 -0.0000 -2.8274 -2.8274 5.6549 0.0000 -0.0000 -0.0000 0.0000 0.0000 -1.2111 0.0000 0.0000 -2.9462 0.0000 0.0000 -2.9462 0.0000 -238.2292 -238.2292 -90.0729 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -67.9973 -48.6620 -48.6620 0.0000 -0.0000 0.0000 (A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(B2)|(E)|(E)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(A1)|(B2) (A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1) 0 1-A1 -896.8059626 1.492E-10 5.162E-5 0.0126924 0.0189145 -896.7870481 -896.7861039 -896.8220158 -2.1021254,-2.1021254,4.2042508,0.,0.,0. C04V [C4(F1S1),2SGV(F2)] 0. 0. 0.2656503 3.9562771 0. 0. 0. 3.956277 0. 0. 0. 2.111104 -0.4382386 0. 0. 0. -1.7866583 0.1050438 0. 0.3153127 -0.5085384 -0.5064832 0. 0. 0. -0.5064832 0. 0. 0. -1.0769505 -1.7866584 0. 0.1050438 0. -0.4382386 0. 0.3153127 0. -0.5085384 -1.7866584 0. -0.1050438 0. -0.4382386 0. -0.3153127 0. -0.5085384 -0.4382386 0. 0. 0. -1.7866583 -0.1050439 0. -0.3153127 -0.5085384 32.7201545|0.|32.7201544|0.|0.|20.3297436 -0.000000000 0.000000000 -0.000007920 0.000000000 -0.000028875 0.000048782 -0.000000000 0.000000000 -0.000187210 -0.000028875 0.000000000 0.000048782 0.000028875 -0.000000000 0.000048782 0.000000000 0.000028875 0.000048782 127.05701599999999 AuxInfo=1/0/N:2;3;4;5;6;1/rA:6nS0F0F0F0F0F0/rB:;;;;;/rC:0,0,.3396;0,1.7223,.1723;0,0,-1.293;1.7223,0,.1723;-1.7223,0,.1723;0,-1.7223,.1723;