Gaussian 16 3-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP SP #pnosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 guess=readgeom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.0970699999999 AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;12;14;16;20;21;22;23;25;27;31;7;8;13;15;17;18;19;24;26;28;29;30;32/rA:32nC0C0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0I0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6432,-.9167,-.3417;2.0258,-.9177,-.4554;2.7242,.2753,-.3395;2.0577,1.4854,-.124;.6603,1.4648,-.035;-.0645,.2698,-.1262;.0861,-1.8442,-.4107;3.8061,.2872,-.407;-1.5468,.1882,-.0109;-2.1858,.4923,1.1931;-2.3084,-.2445,-1.0966;-3.5657,.3742,1.305;-1.5957,.8202,2.0418;-3.6918,-.3552,-.9868;-1.8142,-.4826,-2.0322;-4.3226,-.0457,.2134;-4.0513,.6092,2.2447;-4.2748,-.6829,-1.8394;-5.399,-.1333,.3005;2.8762,2.7238,-.0057;3.6179,3.1781,-1.096;2.949,3.4151,1.2056;4.409,4.3182,-.9832;3.5631,2.6423,-2.0374;3.7448,4.5482,1.3204;2.3794,3.0591,2.0571;4.4733,5.0051,.2244;4.9734,4.6685,-1.8393;3.7975,5.0753,2.2657;5.09,5.8915,.3135;-.3999,3.3205,.0705;2.5578,-1.8465,-.6217; g16 Output=mterPhI_s_maqzvp.log nprocshared=8 mem=32GB oldchk=mterPhI_s chk=mterPhI_s_maqzvp #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/29=2,38=1,112=403150,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=200,8=3,13=1,38=6,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 sp ma-qzvp Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 127 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 1.0078250 0 0 0 0 0 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 5 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) 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. (5D, 7F) 7 8 13 15 17 18 19 24 26 28 29 30 32 S 4 1.00 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.00 5.9853725000e-01 1.0000000000e+00 S 1 1.00 2.1397624000e-01 1.0000000000e+00 S 1 1.00 8.0316286000e-02 1.0000000000e+00 P 1 1.00 2.2920000000e+00 1.0000000000e+00 P 1 1.00 8.3800000000e-01 1.0000000000e+00 P 1 1.00 2.9200000000e-01 1.0000000000e+00 D 1 1.00 2.0620000000e+00 1.0000000000e+00 D 1 1.00 6.6200000000e-01 1.0000000000e+00 F 1 1.00 1.3970000000e+00 1.0000000000e+00 1 2 3 4 5 6 9 10 11 12 14 16 20 21 22 23 25 27 S 8 1.00 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.00 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.00 5.2403957464e+00 1.0000000000e+00 S 1 1.00 2.2905022379e+00 1.0000000000e+00 S 1 1.00 6.9673283006e-01 1.0000000000e+00 S 1 1.00 2.7599337363e-01 1.0000000000e+00 S 1 1.00 1.0739884389e-01 1.0000000000e+00 P 5 1.00 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.00 4.6050725555e-01 1.0000000000e+00 P 1 1.00 1.8937530913e-01 1.0000000000e+00 P 1 1.00 7.5983791611e-02 1.0000000000e+00 D 1 1.00 1.8480000000e+00 1.0000000000e+00 D 1 1.00 6.4900000000e-01 1.0000000000e+00 D 1 1.00 2.2800000000e-01 1.0000000000e+00 F 1 1.00 1.4190000000e+00 1.0000000000e+00 F 1 1.00 4.8500000000e-01 1.0000000000e+00 G 1 1.00 1.0110000000e+00 1.0000000000e+00 S 1 1.00 3.5799614630e-02 1.0000000000e+00 P 1 1.00 2.5327930537e-02 1.0000000000e+00 31 S 9 1.00 1.6788400000e+04 2.5266400000e+03 5.7198400000e+02 1.5043400000e+02 2.9540500000e+01 1.8457100000e+01 1.1528600000e+01 7.0828900000e+00 2.5040500000e+00 4.1000000000e-05 3.0300000000e-04 1.2470000000e-03 2.6590000000e-03 -5.3190000000e-02 3.4009600000e-01 -3.5235500000e-01 -5.4138500000e-01 7.1574900000e-01 S 3 1.00 2.5058617933e+01 1.5621979372e+01 3.3536325162e+00 4.0897754402e-02 -1.4269668187e-01 5.2916319279e-01 S 1 1.00 1.3540144781e+00 1.0000000000e+00 S 1 1.00 6.7430472704e-01 1.0000000000e+00 S 1 1.00 3.2727136949e-01 1.0000000000e+00 S 1 1.00 1.5749364119e-01 1.0000000000e+00 S 1 1.00 7.4377727841e-02 1.0000000000e+00 P 7 1.00 6.5627400000e+02 1.4923200000e+02 1.9015300000e+01 1.0737800000e+01 6.4420800000e+00 3.0920300000e+00 1.5787400000e+00 9.1000000000e-05 6.1300000000e-04 5.9923000000e-02 -2.4925800000e-01 -4.3750000000e-03 5.1399900000e-01 5.0721300000e-01 P 3 1.00 1.5660511893e+01 4.9250669812e+00 1.6692319982e+00 -2.2143803592e-02 2.3518064355e-01 7.3153925548e-01 P 1 1.00 7.7817898176e-01 1.0000000000e+00 P 1 1.00 3.5608843716e-01 1.0000000000e+00 P 1 1.00 1.5493242649e-01 1.0000000000e+00 P 1 1.00 6.4666212492e-02 1.0000000000e+00 D 8 1.00 3.1822407776e+02 9.5810227352e+01 3.5322295259e+01 1.3107447819e+01 6.2949152988e+00 3.6826101201e+00 2.0858950647e+00 1.1644342344e+00 1.0951692560e-04 9.1919139268e-04 4.7916935207e-03 -1.6280459996e-02 9.0889609141e-02 2.7483543784e-01 3.6067901632e-01 2.8384002219e-01 D 1 1.00 6.3180613129e-01 1.0000000000e+00 D 1 1.00 3.2215084697e-01 1.0000000000e+00 D 1 1.00 1.3490000000e-01 1.0000000000e+00 F 1 1.00 5.8780000000e-01 1.0000000000e+00 F 1 1.00 2.5000000000e-01 1.0000000000e+00 F 1 1.00 2.1780000000e+00 1.0000000000e+00 F 1 1.00 6.4253613600e+00 1.0000000000e+00 G 1 1.00 4.7390000000e-01 1.0000000000e+00 S 1 1.00 2.4792575947e-02 1.0000000000e+00 P 1 1.00 2.1555404164e-02 1.0000000000e+00 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 53 25 F and up 2 2 2 2 19.4586090 19.3492600 4.8237670 4.8843150 -21.84204000 -28.46819100 -0.24371300 -0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 2 40.0158350 17.4297470 9.0054840 19.4586090 19.3492600 4.8237670 4.8843150 49.99429300 281.02531700 61.57332600 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 15.3554660 14.9718330 8.9601640 8.2590960 19.4586090 19.3492600 4.8237670 4.8843150 67.44284100 134.88113700 14.67505100 29.37566600 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 2 2 2 2 15.0689080 14.5553220 6.7186470 6.4563930 1.1917790 1.2911570 19.4586090 19.3492600 4.8237670 4.8843150 35.43952900 53.17605700 9.06719500 13.20693700 0.08933500 0.05238000 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 32 32 32 1.00e+00 60 F Grimme-D3 -0.0016473870 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.387243 0.000000 2.398214 1.387242 0.000000 2.796133 2.426052 1.398226 0.000000 2.401305 2.778133 2.401612 1.400443 0.000000 1.398284 2.426517 2.796889 2.445719 1.400625 0.000000 1.084093 2.150017 3.384756 3.880117 3.379412 2.138358 0.000000 3.384918 2.150284 1.084075 2.138378 3.379603 3.880855 4.287309 0.000000 2.475163 3.766171 4.284541 3.832529 2.549845 1.489012 2.637568 5.368487 0.000000 3.513455 4.737435 5.148265 4.552875 3.248739 2.507982 3.632215 6.205307 1.396587 0.000000 3.119868 4.432759 5.115685 4.795972 3.586325 2.498205 2.960241 6.176194 1.394923 2.408396 0.000000 4.700305 6.002707 6.502088 5.907577 4.565497 3.783831 4.604399 7.568488 2.417040 1.389409 2.780492 0.000000 3.702803 4.729848 4.962799 4.298878 3.133335 2.710645 3.992784 5.954853 2.148361 1.084475 3.389804 2.150028 0.000000 4.418609 5.769759 6.479367 6.098343 4.812421 3.780040 4.101459 7.547738 2.418404 2.781736 1.392224 2.408349 3.866206 0.000000 3.014166 4.173904 4.902749 4.744088 3.728876 2.694499 2.845072 5.901051 2.146348 3.389776 1.084509 3.864993 4.282755 2.152764 0.000000 5.072073 6.442783 7.075725 6.570084 5.212667 4.283201 4.802178 8.159123 2.794599 2.411358 2.410944 1.393054 3.395331 1.390746 3.394891 0.000000 5.572829 6.822975 7.259310 6.610493 5.303585 4.650895 5.494414 8.299059 3.396698 2.144659 3.864019 1.083550 2.473003 3.391404 4.948516 2.151351 0.000000 5.146295 6.455058 7.221727 6.909738 5.676542 4.644223 4.733641 8.263999 3.397605 3.865294 2.147240 3.392248 4.949761 1.083569 2.476168 2.149999 4.289411 0.000000 6.126553 7.504288 8.158636 7.642197 6.275460 5.366688 5.789625 9.241851 3.878106 3.392989 3.393573 2.151157 4.290233 2.149625 4.291158 1.083510 2.479345 2.478982 0.000000 4.283984 3.766445 2.475862 1.489147 2.548743 3.832012 5.367945 2.638749 5.098271 5.660451 6.072934 6.981134 5.273834 7.319957 6.032227 7.716199 7.584584 8.130428 8.759876 0.000000 5.117176 4.440843 3.130085 2.498896 3.578940 4.791564 6.177896 2.977866 6.065612 6.792445 6.843620 8.076583 6.525895 8.119652 6.617053 8.669400 8.750829 8.817816 9.706734 1.394812 0.000000 5.145402 4.731189 3.506603 2.507128 3.252776 4.554945 6.202258 3.621973 5.666132 5.908415 6.806779 7.190132 5.299692 7.944937 6.954357 8.113961 7.612959 8.845756 9.115863 1.396504 2.408532 0.000000 6.480523 5.776969 4.426993 3.780435 4.805582 6.093945 7.549162 4.116423 7.312590 7.928771 8.121202 9.186204 7.579076 9.352215 7.929471 9.834365 9.785320 10.057375 10.847125 2.418098 1.392262 2.781701 0.000000 4.905862 4.188032 3.031344 2.695494 3.717838 4.737164 5.904534 2.874675 6.019991 6.936025 6.610050 8.193605 6.824395 7.919769 6.219381 8.629869 8.969317 8.516319 9.668964 2.146222 1.084509 3.389813 2.153032 0.000000 6.499870 5.998754 4.696301 3.783323 4.567141 5.908352 7.566079 4.598273 6.984556 7.186074 8.090323 8.418225 6.552824 9.201674 8.212929 9.349425 8.783515 10.082777 10.323096 2.416931 2.780772 1.389445 2.408455 3.865271 0.000000 4.957438 4.717303 3.689531 2.708718 3.142293 4.303489 5.949095 3.973761 5.285321 5.308203 6.544862 6.566519 4.562312 7.601532 6.844909 7.612851 6.884191 8.571085 8.589595 2.148058 3.389729 1.084521 3.866217 4.282439 2.150423 0.000000 7.075148 6.444526 5.074288 4.283057 5.209568 6.567902 8.158599 4.806491 7.713598 8.102319 8.677211 9.340127 7.592650 9.842199 8.645212 10.142819 9.801745 10.636734 11.129720 2.794261 2.411043 2.411270 1.390761 3.395121 1.393061 3.395524 0.000000 7.224118 6.466011 5.158331 4.644966 5.667629 6.903889 8.266859 4.754982 8.119697 8.825572 8.815525 10.061997 8.545457 10.052406 8.523096 10.623173 10.705252 10.684826 11.628542 3.397392 2.147321 3.865268 1.083577 2.476634 3.392282 4.949779 2.149934 0.000000 7.256193 6.816119 5.565925 4.650235 5.307584 6.612781 8.295564 5.483559 7.591340 7.612790 8.768493 8.788606 6.873290 9.806054 8.991832 9.816856 9.030510 10.731679 10.750174 3.396673 3.864312 2.144798 3.391507 4.948808 1.083562 2.473719 2.151382 4.289406 0.000000 8.158134 7.506402 6.129068 5.366560 6.272096 7.639749 9.241418 5.794469 8.756742 9.102910 9.714668 10.312360 8.567567 10.855080 9.685031 11.129057 10.732935 11.642841 12.096172 3.877778 3.393588 3.392980 2.149522 4.291322 2.151222 4.290624 1.083521 2.478681 2.479465 0.000000 4.383159 4.911532 4.381992 3.073370 2.139762 3.075362 5.209760 5.207681 3.336678 3.528239 4.208723 4.497422 3.401049 5.046305 4.569992 5.170907 5.040927 5.889705 6.080479 3.330883 4.186195 3.537325 5.023060 4.539667 4.499861 3.426345 5.158467 5.859792 5.051380 6.067001 0.000000 2.146735 1.083170 2.146864 3.405720 3.861301 3.405982 2.480663 2.481291 4.621762 5.591524 5.145055 6.792673 5.608638 6.435473 4.792135 7.161000 7.610957 7.037124 8.191235 4.622570 5.157045 5.583507 6.446786 4.812864 6.787683 5.592173 7.164393 7.054234 7.601612 8.195280 5.993728 0.000000 0.5669016 0.1910059 0.1561306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1885 1883 1884 1885 1885 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -799.629514113292 -856.743735147655 -57.114221034363 -813.209484943008 43.534250204647 -990.275943562109 -177.066458619102 -990.394186293198 -0.118242731089 -991.310595675858 -0.916409382660 -991.390445467031 -0.079849791172 -991.397584314612 -0.007138847582 -991.399551446595 -0.001967131982 -991.399695563817 -0.000144117223 -991.399740007207 -0.000044443389 -991.399741541366 -0.000001534160 -991.399741714024 -0.000000172657 -991.399741734039 -0.000000020016 -991.399741736427 -0.000000002388 -991.399741737097 -0.000000000670 -991.399741737188 -0.000000000091 -991.399741737 17 8.040431680817e+02 -5.219002597257e+03 1.934175173696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4287482841 LenY= 4283752149 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. Fock matrices will be formed incrementally for 20 cycles. 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