Gaussian 16 GINC-KIMIK2155 ASOLE Title Card Required AM64L-G16RevA.03 20-Nov-2024 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 113.0154096 0 1 AuxInfo=1/0/N:2,1,6,7,8,3,5/E:(3,4,5)/CRV:1.3,7.1/rA:8nCC3OHO1FFF/rB:s1;s2;s3;s2;s1;s1;s1;/rC:-1.8593,-.1344,0;-1.346,.5916,1.2574;-.524,-.1058,2.1971;-.3425,.4636,2.9485;-1.6474,1.7963,1.4608;-1.4093,-1.4072,0;-3.2093,-.1344,0;-1.4093,.502,-1.1023; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-10145.inp" -scrdir="/scratch/" nprocshared=12 mem=20GB chk=tfa.chk #p opt freq b3lyp/gen pseudo=read scrf=(solvent=acetonitrile,pcm) nosy 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=2,74=-5/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=2,74=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,96=20/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 12 12 16 1 16 19 19 19 12.0000000 12.0000000 15.9949146 1.0078250 15.9949146 18.9984033 18.9984033 18.9984033 0 0 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 2 2 3 2 6 7 8 3 5 4 1.54 1.35 1.35 1.35 1.43 1.2584 0.96 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 2 2 2 6 6 7 1 1 3 2 1 1 1 1 1 1 2 2 2 3 6 7 8 7 8 8 3 5 5 4 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 119.8865 120.2269 119.8865 109.5 estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 8 1 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 5 3 5 3 5 4 4 -0.0003 179.9997 119.9997 -60.0003 -120.0003 59.9997 -176.0 4.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 19 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.01651 0.04715 0.11096 0.12507 0.15546 0.19777 0.22690 0.24247 0.25437 0.28563 0.30336 0.41841 0.44014 0.52607 0.56515 0.58836 0.90906 -1.69247902e-07 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 2.92063 2.54387 2.52544 2.54336 2.51614 2.27400 1.84739 1.93343 1.92648 1.93260 1.89317 1.88387 1.89298 1.91550 2.14821 2.21947 1.88898 1.04441 -2.09795 -3.14157 -0.00075 -1.04514 2.09567 3.14139 0.00061 0.00002 -0.00012 0.00009 0.00008 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00000 -0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00005 -0.00000 -0.00002 0.00004 0.00005 0.00003 -0.00013 0.00006 0.00002 -0.00002 -0.00001 0.00009 0.00005 0.00008 -0.00006 -0.00015 0.00005 -0.00001 -0.00004 -0.00003 0.00069 0.00054 0.00084 0.00069 0.00074 0.00059 -0.00039 -0.00024 0.00004 -0.00030 0.00011 0.00025 -0.00004 -0.00002 0.00005 -0.00004 -0.00003 0.00007 -0.00013 -0.00013 0.00026 0.00026 -0.00024 -0.00001 0.00009 -0.00024 0.00026 -0.00044 0.00006 -0.00009 0.00041 0.00001 -0.00052 0.00008 -0.00024 0.00014 0.00012 0.00001 -0.00000 0.00003 -0.00006 0.00006 0.00012 -0.00005 -0.00019 0.00011 0.00030 -0.00025 -0.00005 0.00006 0.00045 0.00080 0.00039 0.00074 0.00065 0.00100 -0.00039 -0.00076 2.92070 2.54363 2.52558 2.54349 2.51616 2.27400 1.84742 1.93337 1.92654 1.93271 1.89313 1.88368 1.89310 1.91581 2.14796 2.21941 1.88904 1.04486 -2.09715 -3.14118 -0.00001 -1.04449 2.09668 3.14100 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000044 0.001132 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.345077e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 2 2 3 2 6 7 8 3 5 4 1.5455 1.3462 1.3364 1.3459 1.3315 1.2033 0.9776 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2 2 2 6 6 7 1 1 3 2 1 1 1 1 1 1 2 2 2 3 6 7 8 7 8 8 3 5 5 4 110.7773 110.3791 110.7296 108.4709 107.938 108.46 109.7503 123.0835 127.1662 108.2306 -DE/DX = 0.0|-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|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 6 6 7 7 8 8 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 5 3 5 3 5 4 59.8404 -120.2039 -179.9987 -0.043 -59.8824 120.0733 179.9883 -DE/DX = 0.0|-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 (5D, 7F) 1 2 3 5 4 6 7 8 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 9 No pseudopotential on this center. 7 9 No pseudopotential on this center. 8 9 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 14 159 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 8 8 8 1.00e+00 60 F PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 113.0154096 AuxInfo=1/0/N:2,1,6,7,8,3,5/E:(3,4,5)/CRV:1.3,7.1/rA:8nCC3OHO1FFF/rB:s1;s2;s3;s2;s1;s1;s1;/rC:-1.8593,-.1344,0;-1.346,.5915,1.2574;-.524,-.1058,2.1971;-.3425,.4636,2.9485;-1.6473,1.7963,1.4608;-1.4093,-1.4072,0;-3.2093,-.1344,0;-1.4093,.502,-1.1023; 0.000000 1.540000 0.000000 2.571214 1.430000 0.000000 3.369229 1.970533 0.960000 0.000000 2.430306 1.258400 2.328477 2.385777 0.000000 1.350000 2.362223 2.702747 3.651206 3.528863 0.000000 1.350000 2.362223 3.469721 4.155670 2.881171 2.204541 0.000000 1.350000 2.362224 3.469726 4.189027 2.881167 2.204541 2.204541 0.000000 3.7159836 2.3522320 1.9549490 -10.46974 -10.36798 -1.33434 -1.25154 -1.24955 -1.10408 -1.02914 -0.77317 -0.66903 -0.61509 -0.61478 -0.58525 -0.50696 -0.48725 -0.48323 -0.46392 -0.45311 -0.44909 -0.43324 -0.42939 -0.40955 -0.34035 -0.30900 -0.06442 0.04890 0.10823 0.15510 0.16343 0.18104 0.27473 0.32002 0.39029 0.43408 0.45339 0.52251 0.52507 0.54270 0.58097 0.60662 0.82163 0.86051 0.87528 0.94977 0.95433 0.99384 1.01583 1.04116 1.06125 1.08844 1.12599 1.14442 1.22074 1.23265 1.24848 1.28760 1.30455 1.31966 1.34729 1.36308 1.48753 1.51847 1.54083 1.60591 1.73100 1.73456 1.77802 1.82610 1.92991 2.08428 2.20289 2.28648 2.34305 2.57633 2.62312 2.70367 2.80472 2.83937 2.90951 3.02651 3.05167 3.29366 3.36759 3.46550 3.50515 3.50552 3.50740 3.51068 3.51911 3.55822 3.61849 3.62976 3.66694 3.79074 3.96088 3.97845 4.01557 4.06110 4.06879 1.0565 -0.6692 1.5803 2.0153 -38.9386 -41.7763 -29.3727 3.3090 0.6009 0.2171 -2.2427 -5.0805 7.3231 3.3090 0.6009 0.2171 181.5840 -28.9492 -37.0843 67.3933 -13.1225 -23.5719 58.3396 -2.8299 -29.2432 4.5858 -726.1048 -224.5847 -246.5610 41.7318 64.4767 46.7190 -59.1936 59.7249 -23.8039 -165.6568 -176.5885 -102.1573 -23.9885 34.1030 17.2034 0 0 0 0 0 0 0 0 113.0154096 AuxInfo=1/0/N:2,1,6,7,8,3,5/E:(3,4,5)/CRV:1.3,7.1/rA:8nCC3OHO1FFF/rB:s1;s2;s3;s2;s1;s1;s1;/rC:-1.8485,-.1295,.0606;-1.4796,.5744,1.3861;-.2753,.1736,1.7884;-.0647,.6314,2.6262;-2.2051,1.3615,1.9359;-1.8665,-1.4662,.2186;-3.0561,.2641,-.355;-.9514,.1623,-.8994; 0.000000 1.545529 0.000000 2.356331 1.331485 0.000000 3.216078 1.882279 0.977597 0.000000 2.422211 1.203350 2.270865 2.364493 0.000000 1.346158 2.382620 2.772253 3.666441 3.325581 0.000000 1.336405 2.369207 3.512175 4.239205 2.678947 2.176708 0.000000 1.345890 2.381727 2.771628 3.665546 3.323985 2.177056 2.176341 0.000000 3.8192838 2.4829544 2.0559060 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= 110 110 110 110 110 MxSgAt= 8 MxSgA2= 8. 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. 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= 110 110 110 110 110 MxSgAt= 8 MxSgA2= 8. 1 4.15664835e-01 -2.63290545e-01 6.21726105e-01 1 2 3 4 5 6 7 8 6 6 8 1 8 9 9 9 0.011060698 -0.010688497 0.010698901 0.016960146 0.074515259 0.071435235 -0.039582131 -0.005325580 -0.068136585 -0.001728771 0.016930128 0.006966276 0.013805765 -0.074605542 -0.019609355 -0.006500043 0.006200219 -0.006983029 0.012790468 -0.000051260 -0.003029014 -0.006806131 -0.006974728 0.008657571 0.074605542 0.031939609 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -526.829792480059 -526.829963803393 -0.000171323334 -526.829965829746 -0.000002026353 -526.829965870954 -0.000000041208 -526.829965984653 -0.000000113699 -526.829965987504 -0.000000002851 -526.829965988913 -0.000000001409 -526.829965988922 -0.000000000009 -526.829965988924 -0.000000000002 -526.829965989 9 5.242299573265e+02 -1.919519725092e+03 5.328022617702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2669982024 LenY= 2669969483 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 /mnt/data/applications/G16/g16/l716.exe) PT3130.900S 2024-11-20T15:03:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 C C O H O F F F 0.547607 0.167506 -0.198212 0.194093 -0.262327 -0.152013 -0.148149 -0.148506 0.00000 -10.45073 -10.35592 -1.33145 -1.24439 -1.24179 -1.14028 -1.05596 -0.76709 -0.67073 -0.61113 -0.60736 -0.58624 -0.51256 -0.48783 -0.48084 -0.46990 -0.46323 -0.44268 -0.43514 -0.42082 -0.40682 -0.35113 -0.31138 -0.03543 0.05277 0.13711 0.18558 0.19196 0.19906 0.28011 0.35404 0.39953 0.43524 0.46005 0.51621 0.53410 0.54016 0.60046 0.62702 0.80140 0.85756 0.89737 0.93169 0.93369 0.97197 1.02202 1.05151 1.05766 1.08781 1.13286 1.18734 1.23360 1.24204 1.29188 1.29868 1.31422 1.33753 1.36486 1.38119 1.47907 1.53882 1.59164 1.64540 1.72487 1.74611 1.78675 1.80166 2.02994 2.06588 2.24426 2.28706 2.39148 2.57901 2.64696 2.71162 2.80422 2.85976 3.00641 3.12211 3.14886 3.37346 3.45391 3.47413 3.51277 3.51393 3.51745 3.51937 3.52352 3.55924 3.60394 3.63038 3.70214 3.82978 3.98587 3.99577 4.05319 4.07272 4.08307 Mulliken charges: 1 1 2 3 4 5 6 7 8 C C O H O F F F 0.505187 0.130250 -0.143648 0.197768 -0.224380 -0.158753 -0.147857 -0.158568 -0.00000 8.11562889e-01 -5.23588154e-03 6.56836530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0628 -0.0133 1.6695 2.6538 -42.7598 -38.3953 -30.9929 3.6034 3.4010 -0.4420 -5.3772 -1.0126 6.3897 3.6034 3.4010 -0.4420 197.7399 -18.4217 -50.9590 66.7969 -16.0584 -32.4129 68.5800 -6.0661 -27.5715 8.8415 -813.2641 -165.5907 -286.5557 59.9681 109.8647 38.3975 -60.1225 109.3173 -48.3868 -170.4322 -205.9162 -91.9749 -39.2725 43.9102 31.2046 0 -526.829966 3.769E-9 4.446E-5 -3.9977822,-0.7528354,4.7506176,2.6790507,2.528584,-0.3286291 C01 [X(C2H1F3O2)] 0.8115629 -0.0052359 0.6568365 -0.000042567 -0.000051615 0.000033351 0.000042134 -0.000002853 -0.000016484 -0.000022392 -0.000012512 0.000044842 0.000024538 0.000002236 0.000015346 -0.000001547 -0.000055449 0.000000832 0.000022088 0.000127692 -0.000021433 -0.000092077 0.000004941 -0.000007913 0.000069823 -0.000012440 -0.000048541 113.0154096 AuxInfo=1/0/N:2,1,6,7,8,3,5/E:(3,4,5)/CRV:1.3,7.1/rA:8nCC3OHO1FFF/rB:s1;s2;s3;s2;s1;s1;s1;/rC:-1.8485,-.1295,.0606;-1.4796,.5744,1.3861;-.2753,.1736,1.7884;-.0647,.6314,2.6262;-2.2051,1.3615,1.9359;-1.8665,-1.4662,.2186;-3.0561,.2641,-.355;-.9514,.1623,-.8994; Gaussian 16 GINC-KIMIK2155 ASOLE Title Card Required AM64L-G16RevA.03 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 113.0154096 AuxInfo=1/0/N:2,1,6,7,8,3,5/E:(3,4,5)/CRV:1.3,7.1/rA:8nCC3OHO1FFF/rB:s1;s2;s3;s2;s1;s1;s1;/rC:-1.8485,-.1295,.0606;-1.4796,.5744,1.3861;-.2753,.1736,1.7884;-.0647,.6314,2.6262;-2.2051,1.3615,1.9359;-1.8665,-1.4662,.2186;-3.0561,.2641,-.355;-.9514,.1623,-.8994; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 12 12 16 1 16 19 19 19 12.0000000 12.0000000 15.9949146 1.0078250 15.9949146 18.9984033 18.9984033 18.9984033 0 0 0 1 0 1 1 1 3.6000000 3.6000000 5.6000000 1.0000000 5.6000000 6.7500000 6.7500000 6.7500000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "tfa.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 2 2 3 2 6 7 8 3 5 4 1.5455 1.3462 1.3364 1.3459 1.3315 1.2033 0.9776 calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 3 2 1 1 1 1 1 1 2 2 2 3 6 7 8 7 8 8 3 5 5 4 110.7773 110.3791 110.7296 108.4709 107.938 108.46 109.7503 123.0835 127.1662 108.2306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 8 8 1 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 5 3 5 3 5 4 4 59.8404 -120.2039 -179.9987 -0.043 -59.8824 120.0733 179.9883 0.0349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.01850 0.04610 0.11110 0.12794 0.14765 0.18270 0.20967 0.22123 0.23995 0.27445 0.35549 0.37157 0.37730 0.45275 0.49514 0.52848 0.90491 Angle between quadratic step and forces= 68.42 degrees. 1 2 0.00048499 0.00000013 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 2.92063 2.54387 2.52544 2.54336 2.51614 2.27400 1.84739 1.93343 1.92648 1.93260 1.89317 1.88387 1.89298 1.91550 2.14821 2.21947 1.88898 1.04441 -2.09795 -3.14157 -0.00075 -1.04514 2.09567 3.14139 0.00061 0.00002 -0.00012 0.00009 0.00007 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00000 -0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00005 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00029 0.00017 0.00018 -0.00001 -0.00002 0.00004 -0.00027 0.00003 0.00025 -0.00001 -0.00015 0.00015 0.00029 -0.00024 -0.00006 0.00011 0.00045 0.00106 0.00027 0.00089 0.00065 0.00126 -0.00025 -0.00089 0.00005 -0.00029 0.00017 0.00018 -0.00001 -0.00002 0.00004 -0.00027 0.00003 0.00025 -0.00001 -0.00015 0.00015 0.00029 -0.00024 -0.00006 0.00011 0.00045 0.00106 0.00027 0.00089 0.00065 0.00126 -0.00025 -0.00089 2.92067 2.54358 2.52561 2.54354 2.51613 2.27399 1.84743 1.93315 1.92651 1.93284 1.89316 1.88373 1.89314 1.91580 2.14798 2.21941 1.88909 1.04486 -2.09689 -3.14130 0.00014 -1.04450 2.09694 3.14114 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000044 0.001348 0.000485 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.638205e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 2 2 3 2 6 7 8 3 5 4 1.5455 1.3462 1.3364 1.3459 1.3315 1.2033 0.9776 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2 2 2 6 6 7 1 1 3 2 1 1 1 1 1 1 2 2 2 3 6 7 8 7 8 8 3 5 5 4 110.7773 110.3791 110.7296 108.4709 107.938 108.46 109.7503 123.0835 127.1662 108.2306 -DE/DX = 0.0|-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|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 6 6 7 7 8 8 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 5 3 5 3 5 4 59.8404 -120.2039 -179.9987 -0.043 -59.8824 120.0733 179.9883 -DE/DX = 0.0|-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 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.545529 0.000000 2.356331 1.331485 0.000000 3.216078 1.882279 0.977597 0.000000 2.422211 1.203350 2.270865 2.364493 0.000000 1.346158 2.382620 2.772253 3.666441 3.325581 0.000000 1.336405 2.369207 3.512175 4.239205 2.678947 2.176708 0.000000 1.345890 2.381727 2.771628 3.665546 3.323985 2.177056 2.176341 0.000000 3.8192838 2.4829544 2.0559060 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. 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= 110 110 110 110 110 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -526.829965988919 -526.829965989 1 5.242299600256e+02 -1.919519725977e+03 5.328022599556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2669982024 LenY= 2669969483 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= 8. Will process 9 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 2392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=25516661. 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 7.78D-15 3.70D-09 XBig12= 2.07D+01 2.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.78D-15 3.70D-09 XBig12= 5.33D+00 4.74D-01. 24 vectors produced by pass 2 Test12= 7.78D-15 3.70D-09 XBig12= 4.47D-02 4.45D-02. 24 vectors produced by pass 3 Test12= 7.78D-15 3.70D-09 XBig12= 5.83D-04 4.86D-03. 24 vectors produced by pass 4 Test12= 7.78D-15 3.70D-09 XBig12= 2.04D-06 2.79D-04. 24 vectors produced by pass 5 Test12= 7.78D-15 3.70D-09 XBig12= 2.13D-09 9.87D-06. 6 vectors produced by pass 6 Test12= 7.78D-15 3.70D-09 XBig12= 1.91D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 7.78D-15 3.70D-09 XBig12= 1.40D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 153 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 30.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 33.047 -4.668 27.755 2.024 4.122 29.924 44.628 -10.132 37.119 -1.307 4.615 33.861 (Enter /mnt/data/applications/G16/g16/l716.exe) PT577.500S 2024-11-20T15:04:43.000 -10.45073 -10.35592 -1.33145 -1.24439 -1.24179 -1.14028 -1.05596 -0.76709 -0.67073 -0.61113 -0.60736 -0.58624 -0.51256 -0.48783 -0.48084 -0.46990 -0.46323 -0.44268 -0.43514 -0.42082 -0.40682 -0.35113 -0.31138 -0.03543 0.05277 0.13711 0.18558 0.19196 0.19906 0.28011 0.35404 0.39953 0.43524 0.46005 0.51621 0.53410 0.54016 0.60046 0.62702 0.80140 0.85756 0.89737 0.93169 0.93369 0.97197 1.02202 1.05151 1.05766 1.08781 1.13286 1.18734 1.23360 1.24204 1.29188 1.29868 1.31422 1.33753 1.36486 1.38119 1.47907 1.53882 1.59164 1.64540 1.72487 1.74611 1.78675 1.80166 2.02994 2.06588 2.24426 2.28706 2.39148 2.57901 2.64696 2.71162 2.80422 2.85976 3.00641 3.12211 3.14886 3.37346 3.45391 3.47413 3.51277 3.51393 3.51745 3.51937 3.52352 3.55924 3.60394 3.63038 3.70214 3.82978 3.98587 3.99577 4.05319 4.07272 4.08307 Mulliken charges: 1 1 2 3 4 5 6 7 8 C C O H O F F F 0.505187 0.130251 -0.143649 0.197768 -0.224380 -0.158753 -0.147857 -0.158568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 7 8 C C O O F F F 0.505187 0.130251 0.054120 -0.224380 -0.158753 -0.147857 -0.158568 0.00000 8.11562782e-01 -5.23601813e-03 6.56836403e-01 3.30465723e+01 -4.66821162e+00 2.77553245e+01 2.02390975e+00 4.12242798e+00 2.99244879e+01 -15.2863 -0.0006 0.0008 0.0011 6.1393 11.3323 26.8457 233.6522 237.3021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4590 233.6486 237.2981 386.2282 421.0901 498.4859 581.5066 594.4389 658.9864 783.4962 790.5394 1143.2555 1161.4423 1194.4799 1247.1127 1431.6685 1852.9601 3679.7777 14.1110 11.3847 9.7495 12.3175 15.3138 5.9549 13.8284 1.3379 5.1953 9.4607 8.5687 6.0827 13.0612 5.2166 2.6282 4.3636 11.8217 1.0648 0.0058 0.3662 0.3235 1.0826 1.5999 0.8718 2.7551 0.2785 1.3293 3.4218 3.1551 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1718.59 1794.32 2059.85 2666.00 5294.38 0.038553 0.044830 0.045775 0.007023 -526.791413 -526.785136 -526.784191 -526.822943 28.131 21.043 81.560 0.000 0.000 0.000 0.889 2.981 40.108 0.889 2.981 27.202 26.354 15.081 14.249 1 0.593 1.985 6.079 2 0.654 1.789 1.851 3 0.656 1.784 1.823 4 0.755 1.500 1.015 5 0.784 1.424 0.888 6 0.854 1.253 0.662 7 0.938 1.071 0.483 8 0.952 1.044 0.459 0.588532e-03 -3.230230 -7.437879 0.318398e+15 14.502970 33.394322 0.625906e-16 -16.203491 -37.309917 1 0.782661e+01 0.893573 2.057529 2 0.841613e+00 -0.074888 -0.172435 3 0.827317e+00 -0.082328 -0.189567 4 0.466082e+00 -0.331538 -0.763394 5 0.416639e+00 -0.380240 -0.875534 6 0.330147e+00 -0.481293 -1.108218 7 0.261651e+00 -0.582277 -1.340743 8 0.252630e+00 -0.597516 -1.375831 0.338617e+02 1.529708 3.522284 1 0.834256e+01 0.921299 2.121370 2 0.147893e+01 0.169949 0.391322 3 0.146667e+01 0.166333 0.382996 4 0.118354e+01 0.073184 0.168513 5 0.115084e+01 0.061014 0.140489 6 0.109916e+01 0.041062 0.094549 7 0.106432e+01 0.027074 0.062340 8 0.106020e+01 0.025387 0.058456 0.100000e+01 0.000000 0.000000 0.478377e+08 7.679770 17.683325 0.196558e+06 5.293491 12.188714 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0628 -0.0133 1.6695 2.6538 -42.7598 -38.3953 -30.9929 3.6034 3.4010 -0.4420 -5.3772 -1.0126 6.3897 3.6034 3.4010 -0.4420 197.7399 -18.4217 -50.9589 66.7969 -16.0584 -32.4129 68.5800 -6.0661 -27.5715 8.8415 -813.2641 -165.5907 -286.5557 59.9682 109.8647 38.3975 -60.1225 109.3173 -48.3868 -170.4322 -205.9162 -91.9749 -39.2725 43.9102 31.2046 0 -526.829966 2.79E-9 4.446E-5 0.0385531 0.0448304 -3.9977826,-0.7528349,4.7506175,2.6790517,2.5285839,-0.3286292 C01 [X(C2H1F3O2)] 0.8115628 -0.005236 0.6568364 1.9251063 -0.0020019 -0.0442633 -0.028625 1.8745528 -0.1706436 -0.0830166 -0.1495796 1.6893766 1.7143236 -0.6609839 0.2458261 -0.6770125 0.8403878 0.3222693 0.2230086 0.3341268 0.9077748 -1.2703094 0.3161932 -0.2851502 0.201228 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AuxInfo=1/0/N:2,1,6,7,8,3,5/E:(3,4,5)/CRV:1.3,7.1/rA:8nCC3OHO1FFF/rB:s1;s2;s3;s2;s1;s1;s1;/rC:-1.8485,-.1295,.0606;-1.4796,.5744,1.3861;-.2753,.1736,1.7884;-.0647,.6314,2.6262;-2.2051,1.3615,1.9359;-1.8665,-1.4662,.2186;-3.0561,.2641,-.355;-.9514,.1623,-.8994;