Gaussian 16 GINC-AMD27 ALLEDOS opt freq ES64L-G16RevA.03 5-Apr-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 C1[X(C8H8O)] RM06 Gen Freq #p FREQ genSCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:-1.692,-.2018,0;-2.2095,-1.3054,.0001;-.2071,-.0554,0;.5719,-1.2173,0;.4269,1.1908,0;1.9565,-1.1366,0;1.8147,1.2725,0;2.5798,.11,0;.0621,-2.1789,0;-.1605,2.1079,0;2.5551,-2.0461,-.0001;2.3009,2.2466,.0001;3.6669,.1749,0;-2.5346,1.0459,-.0001;-2.3274,1.6639,.884;-2.3277,1.6639,-.8842;-3.591,.7627,.0002; g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/156602/Gau-783894.inp" -scrdir="/scratch/uabbnc/alledos/156602/" nprocshared=32 mem=96GB #p FREQ gen SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 1/10=4,30=1,38=1,112=403150,158=3/1,3 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=2,72=130,74=-54,140=1,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=130,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,158=3/3 99//99 opt freq 1(Iso=2) 1(Iso=2) 1(Iso=2) -2.32744 -2.32771 -3.591 1.66393 1.66385 0.76275 0.88401 -0.88423 0.00017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 16 12 12 12 12 12 12 1 1 1 1 1 12 2 2 2 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 2.0141018 2.0141018 2.0141018 0 0 0 0 0 0 0 0 1 1 1 1 1 0 2 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Berny optimization. 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 NBasis= 142 RedAO= T EigKep= 4.66D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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. 0.00073 0.00141 0.00490 0.00680 0.01470 0.02065 0.02126 0.03029 0.03343 0.03956 0.05047 0.05135 0.05697 0.06084 0.07489 0.07750 0.08296 0.09439 0.10073 0.10255 0.12976 0.13837 0.17533 0.18406 0.19218 0.21948 0.23114 0.26734 0.31426 0.32158 0.41683 0.47554 0.61348 0.68510 0.75079 0.76438 0.85414 0.86926 0.91419 1.00347 1.10540 1.14049 1.31325 1.31496 1.67909 Angle between quadratic step and forces= 77.47 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.000312 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.851317e-09 Optimization completed. -- Stationary point found. 1 (5D, 7F) 1 3 4 5 6 7 8 14 9 10 11 12 13 15 16 17 2 6-31G* 0.10000e-02 0.10000e-05 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 17 17 17 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0.000000 1.218972 0.000000 1.492112 2.360552 0.000000 2.481227 2.782782 1.398835 0.000000 2.535558 3.630699 1.398258 2.412516 0.000000 3.766328 4.169376 2.418661 1.386919 2.785109 0.000000 3.804039 4.779163 2.418930 2.782810 1.390241 2.413363 0.000000 4.283193 4.994108 2.791818 2.406975 2.409041 1.393795 1.391754 0.000000 2.643094 2.433762 2.140453 1.088346 3.389422 2.162120 3.870921 3.402610 0.000000 2.771335 3.981158 2.163867 3.404932 1.089051 3.874106 2.144589 3.391331 4.292597 0.000000 4.630253 4.821813 3.404740 2.149411 3.873881 1.088772 3.400211 2.156193 2.496502 4.962871 0.000000 4.683808 5.741172 3.404340 3.871479 2.150973 3.400755 1.088669 2.154769 4.959570 2.465305 4.300211 0.000000 5.372132 6.060003 3.880833 3.393736 3.395571 2.155419 2.153002 1.089015 4.305211 4.287826 2.483731 2.481509 0.000000 1.505506 2.373672 2.574905 3.843450 2.965016 4.993278 4.355210 5.199343 4.140284 2.600843 5.955243 4.982366 6.262357 0.000000 2.160112 3.100390 2.869440 4.182003 2.931146 5.193904 4.253491 5.222808 4.610716 2.382097 6.195559 4.747912 6.239476 1.098399 0.000000 2.160220 3.100418 2.869648 4.182181 2.931466 5.194111 4.253813 5.223074 4.610852 2.382451 6.195740 4.748278 6.239747 1.098379 1.768233 0.000000 2.129918 2.487158 3.481441 4.609809 4.040643 5.863629 5.429725 6.205279 4.690269 3.684856 6.757522 6.075926 7.281693 1.093713 1.786025 1.786074 0.000000 C8H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:1.692,-.2018,0;2.2095,-1.3054,-.0001;.2071,-.0554,0;-.5719,-1.2173,0;-.4269,1.1908,0;-1.9565,-1.1366,0;-1.8147,1.2725,0;-2.5798,.11,0;-.0621,-2.1789,0;.1605,2.1079,0;-2.5551,-2.0461,.0001;-2.3009,2.2466,-.0001;-3.6669,.1749,0;2.5346,1.0459,.0001;2.3274,1.6639,-.884;2.3277,1.6639,.8842;3.591,.7627,-.0002; 3.4886960 1.1555948 0.8775512 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= 151 151 151 151 151 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -384.430627818226 -384.515722312373 -0.085094494147 -384.604107369411 -0.088385057038 -384.567107962741 0.036999406669 -384.613560304302 -0.046452341560 -384.616306854489 -0.002746550188 -384.616318072103 -0.000011217614 -384.616318443651 -0.000000371548 -384.616318516073 -0.000000072423 -384.616318519915 -0.000000003842 -384.616318520365 -0.000000000450 -384.616318520384 -0.000000000019 -384.616318520392 -0.000000000008 -384.616318520 13 3.822015947327e+02 -1.699131109647e+03 5.302985227531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884849655 LenY= 12884826413 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) 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. 5025 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=82685837. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 12884901888 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.52D-15 1.85D-09 XBig12= 1.21D+02 5.87D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.52D-15 1.85D-09 XBig12= 1.44D+01 8.69D-01. 51 vectors produced by pass 2 Test12= 6.52D-15 1.85D-09 XBig12= 1.35D-01 5.65D-02. 51 vectors produced by pass 3 Test12= 6.52D-15 1.85D-09 XBig12= 6.12D-04 3.59D-03. 51 vectors produced by pass 4 Test12= 6.52D-15 1.85D-09 XBig12= 1.84D-06 2.02D-04. 48 vectors produced by pass 5 Test12= 6.52D-15 1.85D-09 XBig12= 2.33D-09 5.19D-06. 14 vectors produced by pass 6 Test12= 6.52D-15 1.85D-09 XBig12= 1.94D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 6.52D-15 1.85D-09 XBig12= 1.87D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 320 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.374 -1.418 109.392 -0.000 -0.001 39.221 163.045 -10.640 152.310 -0.000 -0.001 52.363 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT624S Sat Apr 5 23:58:49 2025 -19.21295 -10.33871 -10.26081 -10.25956 -10.25776 -10.25577 -10.25450 -10.25402 -10.24056 -1.05326 -0.87338 -0.78395 -0.76168 -0.73799 -0.63792 -0.61573 -0.56005 -0.51828 -0.47516 -0.46653 -0.45217 -0.44966 -0.43279 -0.42404 -0.39375 -0.38750 -0.36511 -0.36273 -0.35169 -0.26842 -0.26546 -0.26005 -0.04380 0.00127 0.05307 0.10190 0.13026 0.15812 0.16300 0.17058 0.17507 0.19188 0.19888 0.20789 0.24219 0.27963 0.29940 0.31076 0.32640 0.35775 0.38331 0.48690 0.51009 0.52730 0.54123 0.54408 0.56564 0.57737 0.58523 0.59539 0.60371 0.60997 0.61976 0.62706 0.64729 0.66747 0.67747 0.70187 0.72728 0.74795 0.76596 0.80127 0.80189 0.80745 0.82713 0.85264 0.85427 0.87208 0.90580 0.92819 0.94152 0.95834 0.99037 1.03063 1.03473 1.06741 1.09328 1.12928 1.15573 1.17826 1.25454 1.28162 1.30926 1.32326 1.40017 1.41734 1.41993 1.42740 1.46337 1.48252 1.48387 1.49381 1.67241 1.75770 1.76535 1.76888 1.79964 1.82873 1.85221 1.86034 1.86108 1.90623 1.96467 2.00042 2.01108 2.04083 2.07105 2.11519 2.13268 2.13672 2.14594 2.19373 2.24407 2.26204 2.26956 2.28692 2.38244 2.42008 2.50283 2.55899 2.58384 2.58641 2.63993 2.65884 2.73117 2.73950 2.75765 2.86187 2.98395 2.99044 3.15750 3.39292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C O C C C C C C H H H H H C H H H 0.419548 -0.464914 0.052706 -0.182348 -0.199145 -0.171318 -0.173017 -0.155879 0.189034 0.168307 0.178716 0.176802 0.178918 -0.623321 0.201501 0.201524 0.202885 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 14 C O C C C C C C C 0.419548 -0.464914 0.052706 0.006686 -0.030838 0.007398 0.003786 0.023039 -0.017410 0.00000 -8.39994872e-01 1.09095867e+00 1.96562037e-05 1.32374482e+02 -1.41752887e+00 1.09391512e+02 -7.77190116e-05 -5.76491582e-04 3.92212709e+01 -0.0009 -0.0007 0.0009 3.7404 20.2668 28.1034 61.9591 132.9908 152.5838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.8477 132.9841 152.5733 212.2203 349.1380 408.0095 416.6835 445.6187 537.0587 556.2577 624.0430 700.8100 726.1716 758.3244 819.6458 863.3118 911.0851 958.5764 982.2755 995.4431 1007.7523 1016.7780 1046.7964 1057.5635 1058.0689 1105.7558 1137.6985 1165.7637 1184.4999 1305.8858 1330.2839 1388.1685 1486.5782 1533.8919 1657.5580 1678.5068 1817.0352 2190.7300 2311.0985 2347.3935 3172.5074 3181.7992 3188.9861 3196.7699 3203.9075 4.5087 2.0548 4.9157 4.1589 4.8386 3.1780 3.2944 5.5370 3.0330 4.6657 6.3561 2.0327 5.1067 1.6275 3.4722 1.2492 2.4149 1.8302 1.3671 4.3348 1.3040 4.5073 2.1086 2.0658 2.1360 1.4214 3.3686 1.0861 1.1342 3.2121 1.6020 8.4127 2.5346 2.5361 6.4359 6.3815 12.7631 2.1481 2.3645 2.3863 1.0853 1.0886 1.0929 1.0971 1.0956 0.0102 0.0214 0.0674 0.1104 0.3475 0.3117 0.3370 0.6478 0.5154 0.8506 1.4584 0.5882 1.5866 0.5514 1.3744 0.5485 1.1810 0.9909 0.7772 2.5308 0.7803 2.7455 1.3614 1.3613 1.4089 1.0240 2.5689 0.8697 0.9376 3.2274 1.6704 9.5515 3.3002 3.5156 10.4184 10.5930 24.8275 6.0741 7.4408 7.7474 6.4357 6.4936 6.5484 6.6056 6.6264 3.3244 0.1984 0.0675 5.0606 2.4379 0.0438 0.0338 0.3370 6.7140 32.5928 0.8508 28.2846 0.0249 49.2652 4.3735 0.0930 3.1178 0.1251 0.0551 20.5718 0.0176 2.5337 8.6307 4.9611 7.7925 10.3193 11.8756 0.2389 17.1371 225.3774 94.1689 5.5166 23.0658 4.0712 9.2451 34.2266 244.3659 0.2356 1.9690 4.5069 0.1042 7.5146 25.4507 20.1387 11.0582 0.00 -0.00 0.05 0.00 -0.00 0.28 0.00 -0.00 0.03 -0.00 -0.00 -0.14 0.00 -0.00 0.18 -0.00 -0.00 -0.19 0.00 0.00 0.16 0.00 0.00 -0.04 -0.00 -0.00 -0.24 0.00 -0.00 0.32 -0.00 -0.00 -0.34 0.00 0.00 0.29 0.00 0.00 -0.07 -0.00 0.00 -0.25 -0.13 -0.12 -0.30 0.13 0.12 -0.30 -0.00 0.00 -0.36 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.04 -0.00 -0.00 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.07 -0.00 0.00 0.01 0.38 -0.33 -0.31 -0.38 0.33 -0.31 0.00 -0.00 0.54 -0.00 -0.00 0.05 -0.00 0.00 -0.21 0.00 -0.00 0.30 -0.00 -0.00 0.24 0.00 -0.00 0.23 -0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.26 -0.00 -0.00 0.31 0.00 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6 0.130402e+01 0.115283 0.265450 7 0.129204e+01 0.111277 0.256226 8 0.125605e+01 0.099008 0.227975 9 0.117246e+01 0.069099 0.159107 10 0.115922e+01 0.064167 0.147751 11 0.112087e+01 0.049557 0.114110 12 0.108932e+01 0.037156 0.085554 13 0.108097e+01 0.033812 0.077854 14 0.107156e+01 0.030016 0.069115 15 0.105670e+01 0.023950 0.055148 0.100000e+01 0.000000 0.000000 0.114103e+09 8.057295 18.552608 0.725513e+06 5.860645 13.494634 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1351 2.7729 0.0000 3.4997 -49.6571 -49.3539 -54.0010 6.8510 0.0003 -0.0002 1.3469 1.6501 -2.9970 6.8510 0.0003 -0.0002 -18.0232 1.8060 0.0001 -9.6620 14.1856 0.0000 9.0363 -0.8408 0.0001 0.0008 -1063.2104 -393.9733 -59.6298 26.4847 -0.0019 3.3161 -0.0003 0.0008 0.0013 -258.7197 -206.5394 -82.3962 -0.0009 0.0026 -1.1686 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