Gaussian 16 GINC-G2NODEN2 G1FRANK Title Card Required EM64L-G16RevB.01 20-Dec-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 10 10 (5D, 7F) TZVP RB3LYP TZVP FOpt #p opt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) tzvp 166.02191919999996 0 1 AuxInfo=1/0/N:1,2,3,8,9,10,5,6,7,4/E:(2,3)(4,5,6,7,8,9)/CRV:1.3,10.1/rA:10nC3CCO1FFFFFF/rB:s1;s1;s1;s3;s3;s3;s2;s2;s2;/rC:4.8177,-1.4298,1.8539;5.3956,-.4166,2.8149;3.3609,-1.2524,1.4928;5.4856,-2.335,1.3982;2.9172,-2.3114,.7827;2.6084,-1.0911,2.6019;3.2169,-.1312,.7548;5.0961,.8407,2.4249;4.8421,-.5914,4.0337;6.734,-.5652,2.91; g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/2289229.1.iqtc04.q/Gau-8208.inp" -scrdir="/scratch/2289229.1.iqtc04.q/" chk=COR2.chk mem=13000MB nprocshared=6 #p opt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,87=11/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 12 12 12 16 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 0 1 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 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 2 3 3 3 2 3 4 8 9 10 5 6 7 1.5113 1.5113 1.2138 1.35 1.35 1.35 1.35 1.35 1.35 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 2 2 3 1 1 1 8 8 9 1 1 1 5 5 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 8 9 10 9 10 10 5 6 7 6 7 7 116.2228 121.8859 121.8913 110.8459 109.298 110.4979 106.8831 110.0487 109.1826 110.5103 110.7908 109.3226 110.0441 109.2042 106.8851 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 3 3 3 4 4 4 2 2 2 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 9 10 8 9 10 5 6 7 5 6 7 -49.0523 68.5024 -171.327 130.9642 -111.4811 8.6895 -171.599 -49.3592 68.1802 8.3845 130.6243 -111.8363 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 10 1.00e+00 60 F 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=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. NBasis= 190 RedAO= T EigKep= 4.48D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Berny optimization. local minimum Step number 11 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00562 0.00618 0.02160 0.10647 0.11248 0.11514 0.12843 0.18361 0.23028 0.24995 0.25001 0.25156 0.25375 0.26495 0.28268 0.31348 0.36688 0.49896 0.55013 0.55076 0.55118 0.55291 0.56267 0.96492 -6.94002095e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.95160 2.95180 2.24676 2.53544 2.53844 2.51359 2.51396 2.53521 2.53856 2.02525 2.12930 2.12862 1.93300 1.90985 1.92492 1.89483 1.90165 1.89901 1.92479 1.93556 1.90781 1.90144 1.89941 1.89421 -0.70182 1.38643 -2.80834 2.43588 -1.75905 0.32936 -2.78677 -0.67892 1.40886 0.35871 2.46657 -1.72884 0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00004 0.00008 -0.00002 -0.00002 -0.00004 0.00005 -0.00002 0.00000 0.00002 0.00004 -0.00007 0.00001 0.00000 0.00002 -0.00000 0.00005 0.00005 -0.00004 0.00001 -0.00001 -0.00005 0.00007 0.00006 0.00001 0.00010 0.00008 0.00004 -0.00008 -0.00001 -0.00007 -0.00011 -0.00004 -0.00009 -0.00001 0.00000 -0.00000 -0.00004 0.00007 -0.00002 -0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00007 0.00001 0.00001 0.00002 -0.00000 0.00005 0.00005 -0.00004 0.00001 -0.00001 -0.00005 0.00006 0.00004 0.00000 0.00008 0.00007 0.00002 -0.00010 -0.00003 -0.00008 -0.00012 -0.00005 -0.00011 2.95159 2.95180 2.24676 2.53540 2.53852 2.51358 2.51394 2.53517 2.53861 2.02524 2.12930 2.12864 1.93304 1.90977 1.92493 1.89483 1.90168 1.89900 1.92484 1.93561 1.90777 1.90145 1.89940 1.89417 -0.70176 1.38648 -2.80834 2.43597 -1.75899 0.32938 -2.78687 -0.67895 1.40878 0.35859 2.46652 -1.72894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.000122 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.252383e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 2 3 3 3 2 3 4 8 9 10 5 6 7 1.5619 1.562 1.1889 1.3417 1.3433 1.3301 1.3303 1.3416 1.3434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 8 8 9 1 1 1 5 5 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 8 9 10 9 10 10 5 6 7 6 7 7 116.0384 122.0001 121.9611 110.7529 109.4261 110.29 108.5656 108.9568 108.805 110.2825 110.8995 109.3093 108.9446 108.8283 108.5305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 2 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 8 9 10 8 9 10 5 6 7 5 6 -40.2111 79.4368 -160.9062 139.5658 -100.7862 18.8707 -159.6702 -38.8991 80.7219 20.5528 141.3238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0072260205 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 166.02191919999996 AuxInfo=1/0/N:1,2,3,8,9,10,5,6,7,4/E:(2,3)(4,5,6,7,8,9)/CRV:1.3,10.1/rA:10nC3CCO1FFFFFF/rB:s1;s1;s1;s3;s3;s3;s2;s2;s2;/rC:4.8177,-1.4298,1.8539;5.3956,-.4166,2.8149;3.3609,-1.2524,1.4927;5.4856,-2.335,1.3982;2.9172,-2.3114,.7827;2.6084,-1.091,2.6019;3.2169,-.1312,.7548;5.0961,.8407,2.4249;4.8421,-.5914,4.0337;6.734,-.5652,2.91; 0.000000 1.511340 0.000000 1.511338 2.566486 0.000000 1.213768 2.386497 2.386557 0.000000 2.352953 3.723259 1.350000 2.641263 0.000000 2.356923 2.875556 1.350000 3.357804 2.212306 0.000000 2.335994 3.012011 1.350000 3.227681 2.200903 2.168801 0.000000 2.357702 1.350000 2.874205 3.360187 4.168956 3.154620 2.695414 0.000000 2.335640 1.350000 3.014578 3.224945 4.151281 2.699865 3.688454 2.168774 0.000000 2.352780 1.350000 3.722811 2.641292 4.705651 4.170414 4.147723 2.212369 2.200607 0.000000 2.1441069 1.0670338 0.9521666 -24.75538 -19.21592 -10.47587 -10.47583 -10.35374 -1.36000 -1.35337 -1.27240 -1.27227 -1.26909 -1.26745 -1.13560 -0.83831 -0.76617 -0.69481 -0.65628 -0.64293 -0.64076 -0.63250 -0.62459 -0.54359 -0.52050 -0.51481 -0.51140 -0.50363 -0.49260 -0.48223 -0.47509 -0.47267 -0.46705 -0.45668 -0.45547 -0.45346 -0.45183 -0.34513 -0.13232 0.03654 0.07316 0.08841 0.10589 0.11967 0.12835 0.15639 0.18896 0.19484 0.20036 0.20049 0.23043 0.24313 0.25163 0.27945 0.29539 0.30459 0.30778 0.31530 0.37483 0.42605 0.44377 0.45219 0.48272 0.49666 0.50775 0.51194 0.52616 0.54167 0.60622 0.62943 0.65545 0.66396 0.69281 0.70275 0.72628 0.72677 0.74611 0.75296 0.77774 0.78534 0.85348 0.89446 0.97424 0.97748 0.98829 1.03729 1.08131 1.08544 1.19877 1.22022 1.23252 1.24890 1.28869 1.32915 1.33517 1.34412 1.38400 1.39008 1.40616 1.45962 1.52634 1.62266 1.72043 1.89168 1.90390 1.93019 1.98690 2.02535 2.11680 2.16125 2.16924 2.19220 2.36367 2.52916 2.60600 2.60719 2.64889 2.67134 2.85322 2.87580 2.88309 2.88901 2.95377 2.95908 2.96904 2.97904 2.98568 2.98762 2.99131 2.99744 3.01939 3.02220 3.04557 3.05619 3.07955 3.09861 3.10046 3.10502 3.12086 3.14810 3.16359 3.17221 3.18054 3.21173 3.21324 3.22200 3.22712 3.23216 3.25095 3.26403 3.28756 3.28823 3.30092 3.30459 3.33493 3.35692 3.36362 3.38879 3.43380 3.54122 3.58023 3.60722 3.62355 3.62560 3.64202 3.86268 3.89004 3.92412 3.94430 4.00311 4.04625 4.14368 4.21117 4.23298 4.49432 4.51719 4.58784 4.63461 21.68648 21.83116 21.94538 43.39706 56.76026 56.83401 56.85489 56.88613 56.95286 57.04690 -0.2222 0.3026 0.1488 0.4038 -57.3251 -55.6664 -53.0647 2.8247 -0.0025 -1.2805 -1.9730 -0.3143 2.2874 2.8247 -0.0025 -1.2805 -757.0018 157.6391 -338.0301 -252.0720 73.7430 -119.5356 -236.6906 44.8216 -109.0314 -3.4510 -7288.2691 -603.6239 -1765.2605 808.4071 -1686.1035 671.2311 248.3962 -1596.2495 242.9644 -1337.7895 -1447.0763 -368.9211 87.5223 -522.6437 188.4783 0 0 0 0 0 0 0 0 0 0 166.02191919999996 AuxInfo=1/0/N:1,2,3,8,9,10,5,6,7,4/E:(2,3)(4,5,6,7,8,9)/CRV:1.3,10.1/rA:10nC3CCO1FFFFFF/rB:s1;s1;s1;s3;s3;s3;s2;s2;s2;/rC:4.8294,-1.4408,1.8433;5.4095,-.4253,2.8786;3.335,-1.2307,1.4402;5.4871,-2.3193,1.3859;2.833,-2.352,.9297;2.5993,-.8679,2.5018;3.2568,-.2601,.5148;4.9714,.8168,2.6229;5.0142,-.7723,4.1146;6.739,-.4319,2.836; 0.000000 1.561917 0.000000 1.562025 2.649807 0.000000 1.188936 2.412737 2.412391 0.000000 2.377052 3.761454 1.330328 2.693211 0.000000 2.394755 2.869665 1.341575 3.419192 2.174498 0.000000 2.373230 3.201436 1.343350 3.158098 2.174367 2.179433 0.000000 2.392664 1.341695 2.875633 3.410479 4.181034 2.911993 2.923022 0.000000 2.374788 1.343285 3.190976 3.172125 4.170852 2.905452 4.038498 2.179958 0.000000 2.376917 1.330137 3.764769 2.689246 4.751514 4.175907 4.188444 2.174604 2.173843 0.000000 2.1580832 1.0270407 0.9257528 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 10 MxSgA2= 10. 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. NBasis= 190 RedAO= T EigKep= 6.10D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 10 MxSgA2= 10. 1 -8.74034223e-02 1.19066179e-01 5.85323854e-02 1 2 3 4 5 6 7 8 9 10 6 6 6 8 9 9 9 9 9 9 0.029829368 -0.040528923 -0.020290964 0.013576427 0.016048896 0.018169487 -0.025907362 0.000811067 -0.009700541 -0.017779257 0.024091312 0.011983455 0.002212490 0.013972508 0.010230841 0.001073334 -0.006587933 -0.006551859 -0.000745095 -0.006508039 -0.002303159 0.007620886 -0.005402097 0.000639926 0.006637023 -0.001385684 -0.001811121 -0.016517814 0.005488892 -0.000366064 0.040528923 0.014608995 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -788.899081372173 -788.899084589631 -0.000003217458 -788.899084613651 -0.000000024020 -788.899084618696 -0.000000005045 -788.899084620966 -0.000000002271 -788.899084621082 -0.000000000116 -788.899084621106 -0.000000000024 -788.899084621 7 7.860317914843e+02 -3.120814769479e+03 9.211374749697e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1539223739 LenY= 1539183298 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 /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT1797.300S Mon Dec 20 08:04:18 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C O F F F F F F 0.076956 0.458683 0.458457 -0.170437 -0.134586 -0.138422 -0.138771 -0.138392 -0.138832 -0.134656 -0.00000 -24.75542 -19.21317 -10.47298 -10.47295 -10.35179 -1.36370 -1.35900 -1.27487 -1.27264 -1.27202 -1.27059 -1.14575 -0.81778 -0.75937 -0.69331 -0.65452 -0.64219 -0.63960 -0.63597 -0.62778 -0.54538 -0.51647 -0.51408 -0.51247 -0.50793 -0.49382 -0.48226 -0.47737 -0.47088 -0.46923 -0.45973 -0.45505 -0.45397 -0.45209 -0.33871 -0.11972 0.05157 0.07150 0.10129 0.11299 0.11433 0.12703 0.15843 0.18723 0.20531 0.20604 0.20766 0.22563 0.24314 0.25399 0.27588 0.28684 0.29319 0.30577 0.31333 0.36574 0.42346 0.44491 0.45085 0.48973 0.49728 0.51133 0.52113 0.52611 0.52907 0.61457 0.62237 0.64323 0.66214 0.66965 0.71606 0.72721 0.74385 0.76137 0.76783 0.78701 0.79026 0.84286 0.87786 0.95124 0.97560 0.98071 1.02522 1.03895 1.11565 1.19879 1.22533 1.23345 1.25859 1.31995 1.33553 1.34246 1.35821 1.36900 1.38252 1.42033 1.49521 1.52328 1.58328 1.69802 1.85523 1.86057 1.86359 1.94423 1.97921 2.17221 2.17868 2.19217 2.22356 2.36786 2.51410 2.60972 2.61139 2.62864 2.67066 2.85580 2.87187 2.88810 2.88945 2.95775 2.96409 2.96833 2.97520 2.98361 2.99204 2.99385 2.99793 3.00790 3.01949 3.05125 3.05452 3.09852 3.10030 3.10443 3.12473 3.12578 3.12788 3.14823 3.17651 3.18859 3.20494 3.21521 3.21603 3.22333 3.22449 3.25047 3.25672 3.27315 3.28013 3.29629 3.30649 3.34115 3.34955 3.37604 3.38860 3.42980 3.56817 3.59627 3.63346 3.63427 3.65622 3.66076 3.87899 3.89496 3.91632 3.94510 3.98714 4.00939 4.17473 4.24472 4.25813 4.51683 4.53775 4.59064 4.62280 21.74154 21.83214 21.96059 43.40088 56.78745 56.80274 56.84687 56.88841 56.99194 56.99317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C O F F F F F F 0.074110 0.459992 0.459299 -0.167295 -0.130932 -0.141066 -0.141049 -0.141162 -0.141122 -0.130774 -0.00000 -7.96889003e-02 1.05426682e-01 5.84185267e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2025 0.2680 0.1485 0.3673 -56.9658 -55.4342 -53.1533 2.6864 0.0644 -1.2721 -1.7814 -0.2497 2.0311 2.6864 0.0644 -1.2721 -753.0317 157.0919 -338.4503 -250.8234 72.6877 -118.2975 -237.1554 44.8964 -109.2105 -3.3793 -7262.5960 -596.0895 -1792.5484 799.1487 -1682.1851 668.5988 247.4129 -1610.0422 243.4280 -1330.9739 -1452.7430 -372.9246 85.8920 -526.4433 190.1221 0 -788.8990846 1.733E-9 2.715E-5 -1.3244337,-0.1856751,1.5101088,1.9972493,0.0478592,-0.9457424 C01 [X(C3F6O1)] -0.0796889 0.1054267 0.0584185 0.000008400 0.000003300 -0.000013396 0.000009690 0.000015095 -0.000022611 -0.000001765 -0.000012659 0.000019156 0.000008323 0.000024205 -0.000034180 0.000008530 0.000038264 -0.000046080 0.000001645 -0.000017517 -0.000021880 -0.000000661 0.000057390 0.000003680 -0.000002466 -0.000026873 0.000056646 -0.000019130 -0.000066712 0.000034907 -0.000012565 -0.000014493 0.000023757 166.02191919999996 AuxInfo=1/0/N:1,2,3,8,9,10,5,6,7,4/E:(2,3)(4,5,6,7,8,9)/CRV:1.3,10.1/rA:10nC3CCO1FFFFFF/rB:s1;s1;s1;s3;s3;s3;s2;s2;s2;/rC:4.8294,-1.4408,1.8433;5.4095,-.4253,2.8786;3.335,-1.2307,1.4402;5.4871,-2.3193,1.3859;2.833,-2.352,.9297;2.5993,-.8679,2.5018;3.2568,-.2601,.5148;4.9714,.8168,2.6229;5.0142,-.7723,4.1146;6.739,-.4319,2.836; Gaussian 16 GINC-G2NODEN2 G1FRANK Title Card Required EM64L-G16RevB.01 RB3LYP TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 166.02191919999996 AuxInfo=1/0/N:1,2,3,8,9,10,5,6,7,4/E:(2,3)(4,5,6,7,8,9)/CRV:1.3,10.1/rA:10nC3CCO1FFFFFF/rB:s1;s1;s1;s3;s3;s3;s2;s2;s2;/rC:4.8294,-1.4408,1.8433;5.4095,-.4253,2.8786;3.335,-1.2307,1.4402;5.4871,-2.3193,1.3859;2.833,-2.352,.9297;2.5993,-.8679,2.5018;3.2568,-.2601,.5148;4.9714,.8168,2.6229;5.0142,-.7723,4.1146;6.739,-.4319,2.836; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 12 12 16 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "COR2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 2 3 3 3 2 3 4 8 9 10 5 6 7 1.5619 1.562 1.1889 1.3417 1.3433 1.3301 1.3303 1.3416 1.3434 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 2 2 3 1 1 1 8 8 9 1 1 1 5 5 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 8 9 10 9 10 10 5 6 7 6 7 7 116.0384 122.0001 121.9611 110.7529 109.4261 110.29 108.5656 108.9568 108.805 110.2825 110.8995 109.3093 108.9446 108.8283 108.5305 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 3 3 3 4 4 4 2 2 2 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 9 10 8 9 10 5 6 7 5 6 7 -40.2111 79.4368 -160.9062 139.5658 -100.7862 18.8707 -159.6702 -38.8991 80.7219 20.5528 141.3238 -99.0552 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. 0.00101 0.00526 0.02512 0.09511 0.11603 0.11665 0.13916 0.17352 0.18368 0.19938 0.21253 0.23274 0.23663 0.24006 0.24882 0.34256 0.35246 0.35719 0.36926 0.37206 0.39507 0.52527 0.53052 0.93940 Angle between quadratic step and forces= 75.62 degrees. 1 2 0.00021421 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.95160 2.95180 2.24676 2.53544 2.53844 2.51359 2.51396 2.53521 2.53856 2.02525 2.12930 2.12862 1.93300 1.90985 1.92492 1.89483 1.90165 1.89901 1.92479 1.93556 1.90781 1.90144 1.89941 1.89421 -0.70182 1.38643 -2.80834 2.43588 -1.75905 0.32936 -2.78677 -0.67892 1.40886 0.35871 2.46657 -1.72884 0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00008 0.00013 -0.00003 -0.00004 -0.00005 0.00009 -0.00003 -0.00001 0.00003 0.00010 -0.00013 0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00004 -0.00005 0.00002 -0.00002 -0.00005 0.00024 0.00021 0.00012 0.00029 0.00026 0.00017 -0.00044 -0.00035 -0.00041 -0.00049 -0.00040 -0.00046 0.00000 0.00001 -0.00000 -0.00008 0.00013 -0.00003 -0.00004 -0.00005 0.00009 -0.00003 -0.00001 0.00003 0.00010 -0.00013 0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00004 -0.00005 0.00002 -0.00002 -0.00005 0.00024 0.00021 0.00012 0.00029 0.00026 0.00017 -0.00044 -0.00035 -0.00041 -0.00049 -0.00040 -0.00046 2.95160 2.95181 2.24676 2.53535 2.53857 2.51356 2.51392 2.53516 2.53865 2.02523 2.12930 2.12865 1.93311 1.90972 1.92494 1.89482 1.90169 1.89899 1.92484 1.93560 1.90776 1.90146 1.89939 1.89417 -0.70158 1.38664 -2.80823 2.43617 -1.75879 0.32952 -2.78721 -0.67927 1.40845 0.35823 2.46617 -1.72930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.000553 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.774935e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 2 3 3 3 2 3 4 8 9 10 5 6 7 1.5619 1.562 1.1889 1.3417 1.3433 1.3301 1.3303 1.3416 1.3434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 8 8 9 1 1 1 5 5 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 8 9 10 9 10 10 5 6 7 6 7 7 116.0384 122.0001 121.9611 110.7529 109.4261 110.29 108.5656 108.9568 108.805 110.2825 110.8995 109.3093 108.9446 108.8283 108.5305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 2 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 8 9 10 8 9 10 5 6 7 5 6 -40.2111 79.4368 -160.9062 139.5658 -100.7862 18.8707 -159.6702 -38.8991 80.7219 20.5528 141.3238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 10 10 10 1.00e+00 60 F 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=131 Grimme-D3 -0.0070683076 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.561917 0.000000 1.562025 2.649807 0.000000 1.188936 2.412737 2.412391 0.000000 2.377052 3.761454 1.330328 2.693211 0.000000 2.394755 2.869665 1.341575 3.419192 2.174498 0.000000 2.373230 3.201436 1.343350 3.158098 2.174367 2.179433 0.000000 2.392664 1.341695 2.875633 3.410479 4.181034 2.911993 2.923022 0.000000 2.374788 1.343285 3.190976 3.172125 4.170852 2.905452 4.038498 2.179958 0.000000 2.376917 1.330137 3.764769 2.689246 4.751514 4.175907 4.188444 2.174604 2.173843 0.000000 2.1580832 1.0270407 0.9257528 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. NBasis= 190 RedAO= T EigKep= 6.10D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -788.899084621107 -788.899084621 1 7.860317930127e+02 -3.120814770431e+03 9.211374743928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1539223739 LenY= 1539183298 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= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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. 3002 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=170802435. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1703936000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.82D-12 3.03D-08 XBig12= 2.28D+01 1.45D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.82D-12 3.03D-08 XBig12= 5.37D+00 3.74D-01. 30 vectors produced by pass 2 Test12= 1.82D-12 3.03D-08 XBig12= 5.53D-02 4.10D-02. 30 vectors produced by pass 3 Test12= 1.82D-12 3.03D-08 XBig12= 1.04D-03 4.53D-03. 30 vectors produced by pass 4 Test12= 1.82D-12 3.03D-08 XBig12= 6.29D-06 4.46D-04. 20 vectors produced by pass 5 Test12= 1.82D-12 3.03D-08 XBig12= 9.28D-09 1.28D-05. 7 vectors produced by pass 6 Test12= 1.82D-12 3.03D-08 XBig12= 1.81D-11 6.71D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 177 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 44.091 -2.744 43.041 0.778 4.110 40.434 53.585 -7.493 58.124 -3.860 4.901 51.296 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT1014.700S Mon Dec 20 08:07:12 2021 -24.75542 -19.21317 -10.47298 -10.47295 -10.35179 -1.36370 -1.35900 -1.27487 -1.27264 -1.27202 -1.27059 -1.14575 -0.81778 -0.75937 -0.69331 -0.65452 -0.64219 -0.63960 -0.63597 -0.62778 -0.54538 -0.51647 -0.51408 -0.51247 -0.50793 -0.49382 -0.48226 -0.47737 -0.47088 -0.46923 -0.45973 -0.45505 -0.45397 -0.45209 -0.33871 -0.11972 0.05157 0.07150 0.10129 0.11299 0.11433 0.12703 0.15843 0.18723 0.20531 0.20604 0.20766 0.22563 0.24314 0.25399 0.27588 0.28684 0.29319 0.30577 0.31333 0.36574 0.42346 0.44491 0.45085 0.48973 0.49728 0.51133 0.52113 0.52611 0.52907 0.61457 0.62237 0.64323 0.66214 0.66965 0.71606 0.72721 0.74385 0.76137 0.76783 0.78701 0.79026 0.84286 0.87786 0.95124 0.97560 0.98071 1.02522 1.03895 1.11565 1.19879 1.22533 1.23345 1.25859 1.31995 1.33553 1.34246 1.35821 1.36900 1.38252 1.42033 1.49521 1.52328 1.58328 1.69802 1.85523 1.86057 1.86359 1.94423 1.97921 2.17221 2.17868 2.19217 2.22356 2.36786 2.51410 2.60972 2.61139 2.62864 2.67066 2.85580 2.87187 2.88810 2.88945 2.95775 2.96409 2.96833 2.97520 2.98361 2.99204 2.99385 2.99793 3.00790 3.01949 3.05125 3.05452 3.09852 3.10030 3.10443 3.12473 3.12578 3.12788 3.14823 3.17651 3.18859 3.20494 3.21521 3.21603 3.22333 3.22449 3.25047 3.25672 3.27315 3.28013 3.29629 3.30649 3.34115 3.34955 3.37604 3.38860 3.42980 3.56817 3.59627 3.63346 3.63427 3.65622 3.66076 3.87899 3.89496 3.91632 3.94510 3.98714 4.00939 4.17473 4.24472 4.25813 4.51683 4.53775 4.59064 4.62280 21.74154 21.83214 21.96059 43.40088 56.78745 56.80274 56.84687 56.88841 56.99194 56.99317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C O F F F F F F 0.074111 0.459992 0.459299 -0.167295 -0.130932 -0.141066 -0.141049 -0.141162 -0.141122 -0.130774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 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