Gaussian 09 GINC-G1NODER29 ROOT Title Card Required ES64L-G09RevD.01 19-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen Freq #p freq b3lyp/gen scrf=(smd,solvent=toluene) nosymm cphf=conver=7empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) pseudo=cards 230.0170999999999 -1 2 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5775;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3503;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1865,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3504905.1.iqtc09bis.q/Gau-38819.inp" -scrdir="/scratch/3504905.1.iqtc09bis.q/" mem=8GB nprocshared=16 #p freq b3lyp/gen scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empi 1/10=4,30=1,38=1/1,3 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=13,74=-5,75=-5,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=13,87=11,98=1/2 8/6=4,10=90,11=11,87=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1,87=11/1,2,10 10/6=1,7=7,31=1,87=11/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1,30=1,87=11/1,2,3,16 1/10=4,30=1/3 99//99 Title Card Required 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 12 16 14 1 12 12 12 1 1 1 1 1 1 79 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 1 0 0 0 1 1 1 1 1 1 3 0 0 0 0 1 0 1 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 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 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00538 -0.00321 -0.00247 0.00127 0.00141 0.00203 0.00502 0.00711 0.00918 0.01037 0.01270 0.01454 0.01577 0.02066 0.02436 0.02928 0.03540 0.03924 0.05133 0.05267 0.05529 0.05790 0.05978 0.06265 0.06428 0.07060 0.07217 0.08101 0.08596 0.08664 0.10296 0.11023 0.11162 0.11563 0.11825 0.12520 0.14124 0.17651 0.17756 0.18387 0.18880 0.20047 0.22249 0.22719 0.26635 0.27166 0.30729 0.37015 0.41437 0.41891 0.46344 0.60654 0.63999 0.68516 0.72091 0.77911 0.80145 0.82418 0.83568 0.86067 0.87538 0.95635 1.00607 1.08117 1.09281 1.15894 1.25451 1.28627 1.59389 Angle between NR and scaled steps= 63.16 degrees. Angle between quadratic step and forces= 27.65 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.063975 0.016028 0.187933 0.034658 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.963199e-02 (5D, 7F) 1 5 6 7 15 16 17 18 20 22 3 2 4 8 9 10 11 12 13 19 21 23 24 25 6-31G* 14 SDD 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 35 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 5.0218000 2.5109000 61.51372100 9.02149300 0.00000000 0.00000000 P - G 2 2 4.2814000 2.1407000 53.87586400 4.62940200 0.00000000 0.00000000 D - G 2 2 2.8800000 1.4400000 20.84967700 2.96544400 0.00000000 0.00000000 F - G 2 2.7207000 -8.16149300 0.00000000 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 25 25 25 1.00e+00 60 F Grimme-D3 -0.0250098839 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5774;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3504;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1866,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; 0.000000 1.224820 0.000000 1.365566 2.297506 0.000000 2.027655 3.157512 1.012230 0.000000 1.547586 2.396880 2.468838 2.539093 0.000000 2.536623 3.402202 3.040647 2.882747 1.525052 0.000000 2.529349 2.734282 3.764893 3.997902 1.518243 2.534197 0.000000 2.808388 3.847580 2.786747 2.376736 2.193185 1.093010 3.495231 0.000000 3.492309 4.313135 4.043597 3.755871 2.168832 1.093393 2.747215 1.777275 0.000000 2.753361 3.300408 3.380655 3.482110 2.138075 1.098403 2.800230 1.772944 1.777221 0.000000 2.761008 2.737787 3.997649 4.318390 2.173276 3.488330 1.091739 4.340654 3.757238 3.795085 0.000000 2.772943 2.620078 4.086985 4.492087 2.136473 2.784917 1.095263 3.802113 3.089047 2.602961 1.768281 0.000000 3.482183 3.816271 4.598032 4.644009 2.157026 2.761131 1.092946 3.756318 2.522254 3.147519 1.783286 1.779289 0.000000 2.977871 3.976553 3.228994 2.756167 2.102089 2.931541 2.914942 3.085704 3.092138 3.931286 3.074595 3.918732 3.037436 0.000000 2.507036 2.955664 1.412851 2.051178 3.843221 4.348983 5.028032 3.979728 5.388582 4.518895 5.137246 5.224247 5.936328 4.506979 0.000000 3.711802 4.328760 2.399262 2.487523 4.827781 5.151017 6.154553 4.526097 6.119259 5.447902 6.290645 6.458618 6.964326 5.055621 1.404869 0.000000 3.054319 2.917907 2.482960 3.343882 4.577544 5.183334 5.481756 5.000645 6.258818 5.115459 5.474995 5.462574 6.502503 5.547749 1.403641 2.427084 0.000000 4.918885 5.331115 3.687695 3.877337 6.151780 6.473097 7.418262 5.840864 7.465830 6.670353 7.492540 7.647064 8.279255 6.408190 2.427125 1.392104 2.802295 0.000000 3.954847 4.809689 2.597499 2.236784 4.768368 4.959408 6.197164 4.196034 5.815193 5.427285 6.404146 6.630630 6.875000 4.654527 2.160612 1.088303 3.411816 2.153508 0.000000 4.443544 4.270332 3.736757 4.466740 5.956918 6.497305 6.873309 6.211404 7.579168 6.402421 6.825760 6.831917 7.897045 6.798514 2.415709 2.779886 1.396001 2.409036 3.868187 0.000000 2.788887 2.241240 2.735336 3.725015 4.314672 5.025281 4.958691 5.067516 6.079830 4.826368 4.904370 4.793415 6.026801 5.565059 2.155836 3.406429 1.080406 3.882694 4.304057 2.159475 0.000000 5.223362 5.316277 4.218019 4.692218 6.638584 7.063133 7.737263 6.580283 8.118335 7.091324 7.732698 7.816890 8.697880 7.179706 2.807257 2.418897 2.433128 1.397273 3.404700 1.395772 3.413287 0.000000 5.841344 6.349772 4.544254 4.547313 6.965690 7.200571 8.296834 6.462873 8.139761 7.465373 8.391031 8.585814 9.100868 7.010940 3.407183 2.145517 3.888883 1.086632 2.469527 3.398720 4.969271 2.160427 0.000000 5.120558 4.709048 4.619006 5.431278 6.661126 7.243916 7.416528 7.056982 8.329370 7.038447 7.309882 7.260391 8.477758 7.643726 3.395286 3.866682 2.142488 3.396555 4.954979 1.086819 2.473316 2.155090 4.301712 0.000000 6.295340 6.327155 5.304091 5.757124 7.722315 8.130439 8.801412 7.626499 9.187337 8.128325 8.771193 8.854329 9.772951 8.238306 3.893482 3.404256 3.416026 2.160088 4.302922 2.159829 4.309813 1.086229 2.495133 2.489026 0.000000 1.2120783 0.2934149 0.2580174 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= 214 214 214 214 214 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -531.290821388564 -531.431383036731 -0.140561648167 -531.673401935432 -0.242018898700 -531.429191050835 0.244210884596 -531.710343583455 -0.281152532620 -531.729864344787 -0.019520761332 -531.730428988447 -0.000564643661 -531.730479781864 -0.000050793417 -531.730511662023 -0.000031880159 -531.730515079711 -0.000003417688 -531.730515794340 -0.000000714630 -531.730515907260 -0.000000112919 -531.730515933207 -0.000000025947 -531.730515937136 -0.000000003930 -531.730515937771 -0.000000000635 -531.730515937881 -0.000000000110 -531.730515937912 -0.000000000031 -531.730515937923 -0.000000000012 -531.730515938 18 0.7531 5.197260916375e+02 -2.710319580003e+03 9.263675308171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=436651042. IVT= 162005 IEndB= 162005 NGot= 1073741824 MDV= 644820678 LenX= 644820678 LenY= 644774012 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. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7531 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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. MDV= 1073741164 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=439486469. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-12 1.28D-08 XBig12= 1.07D+03 2.40D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-12 1.28D-08 XBig12= 2.01D+02 3.48D+00. 75 vectors produced by pass 2 Test12= 1.89D-12 1.28D-08 XBig12= 3.63D+00 2.75D-01. 75 vectors produced by pass 3 Test12= 1.89D-12 1.28D-08 XBig12= 4.02D-02 2.34D-02. 75 vectors produced by pass 4 Test12= 1.89D-12 1.28D-08 XBig12= 1.77D-04 1.12D-03. 54 vectors produced by pass 5 Test12= 1.89D-12 1.28D-08 XBig12= 6.42D-07 7.26D-05. 11 vectors produced by pass 6 Test12= 1.89D-12 1.28D-08 XBig12= 2.43D-09 3.26D-06. 3 vectors produced by pass 7 Test12= 1.89D-12 1.28D-08 XBig12= 1.08D-11 2.76D-07. 1 vectors produced by pass 8 Test12= 1.89D-12 1.28D-08 XBig12= 5.34D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 444 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.987 -145.581 400.435 33.997 -173.754 227.327 309.009 -118.884 422.019 9.534 -156.684 227.661 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 C O N H C C C H H H H H H Br C C C C H C H C H H H 13 17 14 1 13 13 13 1 1 1 1 1 1 79 13 13 13 13 1 13 1 13 1 1 1 0.00567 0.03005 -0.00861 0.00018 0.21350 -0.00607 -0.01037 0.00103 0.00354 0.00727 0.00108 0.00501 0.00077 0.00001 0.00288 0.00257 0.00202 -0.00269 -0.00042 -0.00200 -0.00032 0.00697 0.00010 0.00003 -0.00086 6.36935 -18.21775 -2.78291 0.81877 240.01564 -6.82031 -11.66036 4.58477 15.81390 32.48266 4.82797 22.39752 3.46389 0.01065 3.23377 2.88514 2.27112 -3.02651 -1.85684 -2.25087 -1.43240 7.83139 0.43784 0.13575 -3.85508 2.27274 -6.50054 -0.99301 0.29216 85.64355 -2.43366 -4.16071 1.63596 5.64279 11.59062 1.72274 7.99199 1.23600 0.00380 1.15389 1.02949 0.81039 -1.07993 -0.66257 -0.80316 -0.51112 2.79443 0.15623 0.04844 -1.37559 2.12459 -6.07679 -0.92828 0.27311 80.06060 -2.27501 -3.88948 1.52931 5.27495 10.83505 1.61044 7.47101 1.15543 0.00355 1.07867 0.96238 0.75756 -1.00953 -0.61937 -0.75081 -0.47780 2.61227 0.14605 0.04528 -1.28592 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 -0.089432 -0.230365 0.010715 0.007774 -0.153961 -0.006428 0.015241 -0.001557 -0.005065 -0.005924 0.006742 0.008666 0.007144 -0.015949 -0.012975 -0.010512 -0.008276 0.003433 0.000302 0.002574 0.000867 -0.024362 0.000679 -0.000061 -0.000244 -0.050141 -0.082481 0.006095 -0.003530 -0.097009 -0.001293 -0.007420 0.000162 0.004306 -0.001287 -0.003834 -0.004530 -0.003376 -0.005243 -0.011834 -0.010612 -0.006928 0.004098 0.000759 0.001551 0.001362 -0.020309 0.000164 0.000940 0.000845 0.139574 0.312847 -0.016810 -0.004244 0.250970 0.007722 -0.007821 0.001395 0.000758 0.007211 -0.002908 -0.004136 -0.003769 0.021192 0.024810 0.021124 0.015204 -0.007531 -0.001061 -0.004125 -0.002229 0.044671 -0.000844 -0.000879 -0.000600 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 -0.000740 0.006213 -0.005633 -0.003232 0.095656 0.001031 -0.001783 0.004864 0.000094 0.000200 0.003434 0.000458 -0.004439 0.008741 -0.000539 0.000443 0.000127 -0.001425 0.000270 -0.001622 -0.002551 0.001973 -0.000584 -0.000620 -0.003952 -0.001777 -0.006983 0.002548 0.000189 -0.190997 0.000279 0.001604 0.005076 -0.001210 0.000079 0.004150 -0.003570 -0.000387 -0.014393 0.006794 0.005690 0.008399 -0.001698 -0.000113 -0.001372 -0.000195 0.012165 -0.000056 0.000049 0.001112 0.076730 0.286964 -0.000614 -0.001929 -0.237355 0.004349 -0.001397 0.003656 0.005891 0.005274 -0.000535 -0.001006 -0.001069 -0.025701 0.012967 0.009376 0.007323 -0.003560 -0.000893 -0.000972 -0.001193 0.020601 -0.000293 -0.000485 0.000303 0.9999 0.0107 0.0042 -0.0086 0.9427 -0.3336 -0.0075 0.3335 0.9427 -0.0894 -0.0773 0.1667 -12.003 -10.371 22.374 -4.283 -3.701 7.984 -4.004 -3.46 7.463 1 C 13 -0.6469 0.6736 -0.3574 0.7625 0.5744 -0.2977 -0.0047 0.4651 0.8852 -0.2407 -0.223 0.4637 17.416 16.133 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