Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generic,read) nosymm scf=maxcyc=512 168.10520000000002 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;27,25;21,19/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3;;2.1/rA:30nOCHHC3C3C3C3HC3HC3HHCHHHO1HCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s1;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.8155,-1.3015,-1.2836;1.4998,-.3596,-.4976;1.7137,-.758,.5129;2.4798,-.1691,-.9619;.7745,.9715,-.3304;1.4765,2.18,-.2923;-.6202,1.0068,-.177;.8121,3.3947,-.099;2.558,2.1774,-.4227;-1.2781,2.2209,.0138;-1.1731,.0687,-.2042;-.5776,3.4362,.0594;1.3811,4.3229,-.0806;-2.3611,2.2287,.1297;-1.3054,4.7412,.2908;-2.2216,4.8019,-.3088;-1.6041,4.8519,1.3423;-.6784,5.6028,.0362;-1.1605,-2.1353,.1377;.0204,-1.6549,-.7236;-.8102,-2.0961,1.4774;-.5856,-1.0658,1.833;-1.6159,-2.4736,2.1466;.0901,-2.7018,1.731;-.8197,-4.6451,-.4505;-1.0517,-3.6756,-.2411;.5874,-4.7031,-.4347;.9999,-4.8871,.578;.9301,-5.5321,-1.0739;1.0464,-3.7744,-.8051; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-59120.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 30 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= 0 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= 388 RedAO= T EigKep= 1.34D-06 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Grimme-D3 -0.0259188799 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;27,25;21,19/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3;;2.1/rA:30nOCHHC3C3C3C3HC3HC3HHCHHHO1HCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s1;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.8155,-1.3015,-1.2836;1.4998,-.3596,-.4976;1.7137,-.758,.5129;2.4798,-.1691,-.9619;.7745,.9715,-.3304;1.4765,2.18,-.2923;-.6202,1.0068,-.177;.8121,3.3947,-.099;2.558,2.1774,-.4227;-1.2781,2.2209,.0138;-1.1731,.0687,-.2042;-.5776,3.4362,.0594;1.3811,4.3229,-.0806;-2.3611,2.2288,.1297;-1.3054,4.7412,.2908;-2.2216,4.8019,-.3088;-1.6041,4.8519,1.3423;-.6783,5.6028,.0362;-1.1605,-2.1353,.1377;.0204,-1.6549,-.7236;-.8102,-2.0961,1.4774;-.5856,-1.0658,1.8329;-1.616,-2.4736,2.1466;.0901,-2.7018,1.731;-.8197,-4.6451,-.4505;-1.0517,-3.6756,-.2411;.5874,-4.7031,-.4347;.9999,-4.8871,.578;.9301,-5.5321,-1.0739;1.0464,-3.7744,-.8051; 0.000000 1.404696 0.000000 2.080771 1.107113 0.000000 2.038536 1.100992 1.763198 0.000000 2.465098 1.525066 2.141107 2.146555 0.000000 3.679694 2.547967 3.055553 2.640632 1.398121 0.000000 2.934980 2.542509 3.006269 3.407148 1.403544 2.405364 0.000000 4.843333 3.837584 4.293340 4.028257 2.434574 1.398065 2.785584 0.000000 3.984974 2.749850 3.194488 2.408902 2.154899 1.089303 3.395796 2.152931 0.000000 4.298151 3.825939 4.251379 4.559201 2.427551 2.771955 1.394038 2.399908 3.861164 0.000000 2.645145 2.722821 3.087237 3.738159 2.150336 3.389042 1.089279 3.874836 4.291285 2.165800 0.000000 5.117608 4.362799 4.800728 4.836205 2.838122 2.433401 2.441172 1.399320 3.413112 1.403421 3.429850 0.000000 5.779328 4.702519 5.126246 4.707610 3.415005 2.155459 3.874356 1.088858 2.470887 3.390999 4.963589 2.154682 0.000000 4.954862 4.690390 5.066710 5.511385 3.409466 3.861092 2.148934 3.388343 4.950304 1.089166 2.487719 2.154892 4.293480 0.000000 6.594834 5.874503 6.277439 6.325244 4.350082 3.826178 3.825468 2.539459 4.691356 2.535640 4.700564 1.512107 2.744201 2.730033 0.000000 6.886639 6.365994 6.861088 6.873168 4.863064 4.533328 4.121233 3.350697 5.453969 2.766904 4.849109 2.168740 3.641568 2.614008 1.096618 0.000000 7.114328 6.338707 6.570122 6.870056 4.849032 4.393346 4.249782 3.168350 5.252751 2.965283 5.045424 2.168779 3.349053 2.987360 1.098617 1.763470 0.000000 7.186262 6.370193 6.812387 6.654667 4.867656 4.057970 4.601238 2.667400 4.734772 3.434690 5.561339 2.169065 2.427600 3.771528 1.095570 1.772546 1.768210 0.000000 2.572908 3.260980 3.209151 4.280970 3.689918 5.075485 3.203769 5.876101 5.721940 4.359592 2.230415 5.602434 6.943761 4.526209 6.879792 7.032121 7.104135 7.753754 0.000000 1.034721 1.979225 2.280435 2.883182 2.760611 4.124591 2.791746 5.149311 4.606081 4.153541 2.159820 5.185504 6.164288 4.634890 6.610391 6.847554 7.017456 7.330689 1.538558 0.000000 3.301101 3.500312 3.015061 4.526298 3.897337 5.161949 3.521547 5.938515 5.763469 4.582310 2.765101 5.715815 6.959345 4.788095 6.957173 7.263966 6.994486 7.833687 1.385284 2.393487 0.000000 3.425088 3.206084 2.669012 4.243991 3.268050 4.393629 2.887370 5.057881 5.048563 3.819865 2.404635 4.838710 6.047102 4.111905 6.051285 6.457085 6.024713 6.906990 2.085247 2.692563 1.112823 0.000000 4.364848 4.600946 4.086371 5.634567 4.870111 6.096492 4.301620 6.736097 6.756803 5.167304 3.490793 6.352898 7.754656 5.170592 7.456120 7.702514 7.369480 8.399990 2.087475 3.403793 1.113359 1.772541 0.000000 3.402157 3.527008 2.810326 4.401899 4.267371 5.463289 4.230702 6.406072 5.876655 5.390156 3.607792 6.396442 7.368491 5.734350 7.708452 8.112362 7.751088 8.510482 2.103189 2.669389 1.114321 1.772951 1.770709 0.000000 3.814143 4.873178 4.738747 5.584148 5.839694 7.202739 5.662087 8.211302 7.612881 6.896981 4.733451 8.100970 9.241502 7.068417 9.428111 9.551551 9.696510 10.260410 2.600234 3.117995 3.195994 4.252105 3.477730 3.059913 0.000000 3.195222 4.191858 4.090009 5.028546 4.993810 6.378249 4.702697 7.313224 6.878957 5.906354 3.746420 7.133858 8.361804 6.059125 8.437429 8.558115 8.690790 9.289993 1.589887 2.337828 2.346577 3.366006 2.732120 2.478146 1.018665 0.000000 3.513390 4.438782 4.210772 4.941321 5.678665 6.941765 5.841966 8.107956 7.157165 7.184996 5.091439 8.237100 9.067774 7.554018 9.659484 9.912247 9.962871 10.394023 3.158551 3.113973 3.522221 4.443895 4.060639 2.990461 1.408357 1.944221 0.000000 4.044220 4.680234 4.190783 5.178838 5.932812 7.136341 6.158947 8.311539 7.303089 7.485391 5.467451 8.487253 9.241317 7.882377 9.904597 10.248937 10.109984 10.637025 3.526070 3.619438 3.445988 4.323250 3.889485 2.632962 2.104091 2.519468 1.108833 0.000000 4.237352 5.235580 5.091555 5.583520 6.547794 7.770806 6.779800 8.980696 7.906329 8.134441 6.045552 9.164476 9.915173 8.515372 10.601977 10.831016 10.958441 11.305086 4.168556 3.997896 4.619966 5.540300 5.119463 4.072316 2.058460 2.840407 1.101476 1.774753 0.000000 2.529309 3.458431 3.358714 3.882923 4.777285 5.991841 5.102170 7.207620 6.152597 6.482127 4.478434 7.441567 8.136491 6.965811 8.902142 9.191257 9.276258 9.571498 2.906183 2.356181 3.387266 4.118144 4.182468 2.914935 2.089572 2.174857 1.100250 1.775733 1.781956 0.000000 1.7486387 0.2943455 0.2659607 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -616.793774042495 -616.942127796117 -0.148353753622 -617.240574394941 -0.298446598824 -617.270830590882 -0.030256195940 -617.275852835317 -0.005022244435 -617.276380138386 -0.000527303069 -617.276419218234 -0.000039079848 -617.276420172085 -0.000000953851 -617.276420413948 -0.000000241863 -617.276420437830 -0.000000023882 -617.276420440221 -0.000000002392 -617.276420440254 -0.000000000033 -617.276420440357 -0.000000000103 -617.276420440363 -0.000000000006 -617.276420440335 0.000000000028 -617.276420440344 -0.000000000009 -617.276420440 16 6.145614673676e+02 -3.032491146026e+03 1.012603725264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2880839237. IVT= 760723 IEndB= 760723 NGot= 5502926848 MDV= 2654569815 LenX= 2654569815 LenY= 2654408573 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 75466 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT2325.900S 2024-07-11T16:34:21.000 -10.15604 -10.14731 -10.14671 -10.14573 -10.14483 -10.14412 -10.14282 -10.13453 -0.95278 -0.94445 -0.87922 -0.82985 -0.75195 -0.71564 -0.67814 -0.61880 -0.61500 -0.58358 -0.57876 -0.54346 -0.47562 -0.44999 -0.44548 -0.44078 -0.42334 -0.39889 -0.39065 -0.38477 -0.38451 -0.37917 -0.37147 -0.36068 -0.35993 -0.35569 -0.33315 -0.32444 -0.32140 -0.30698 -0.28468 -0.27515 -0.22872 -0.21997 -0.21118 -0.20936 -0.17456 -0.17337 0.01110 0.01539 0.02622 0.03688 0.04381 0.05144 0.05628 0.05803 0.06888 0.07023 0.07488 0.07889 0.08541 0.09272 0.09642 0.09937 0.10370 0.11040 0.11883 0.12206 0.12963 0.13874 0.14212 0.14660 0.15512 0.15691 0.16293 0.16607 0.17376 0.17647 0.18171 0.18814 0.19092 0.19741 0.20287 0.21009 0.21728 0.21896 0.22435 0.22869 0.22974 0.23192 0.23702 0.24127 0.24214 0.24934 0.25153 0.25544 0.26249 0.26299 0.26918 0.27176 0.27470 0.28063 0.28174 0.28772 0.29176 0.29339 0.29416 0.31052 0.31565 0.32135 0.32574 0.32816 0.33160 0.33985 0.34679 0.35718 0.36258 0.36946 0.37398 0.37625 0.39166 0.39734 0.40125 0.41593 0.42710 0.42867 0.45251 0.45799 0.46999 0.48005 0.48793 0.50083 0.50778 0.52521 0.53600 0.54719 0.55048 0.56635 0.57564 0.58308 0.59027 0.59075 0.60065 0.60510 0.61750 0.61965 0.62839 0.63585 0.64643 0.66325 0.66893 0.66934 0.67281 0.68019 0.68779 0.70144 0.70327 0.70960 0.71405 0.72609 0.72931 0.73852 0.74164 0.74834 0.75457 0.76151 0.76362 0.77477 0.78686 0.79532 0.82261 0.84643 0.85480 0.87729 0.89713 0.90963 0.92545 0.93838 0.95762 0.97052 0.97945 0.99536 1.00357 1.01224 1.03028 1.03623 1.05368 1.05671 1.06112 1.08601 1.09683 1.11003 1.12074 1.13035 1.14528 1.15047 1.18174 1.18863 1.19634 1.22599 1.24661 1.29332 1.31229 1.33241 1.33782 1.35906 1.37225 1.38675 1.39012 1.45002 1.46603 1.48741 1.49496 1.50445 1.51400 1.52434 1.52650 1.54645 1.55608 1.55771 1.57198 1.57845 1.58824 1.59639 1.60166 1.60748 1.62432 1.62690 1.63045 1.64068 1.65025 1.66528 1.68288 1.69088 1.70952 1.71240 1.72601 1.73014 1.73354 1.74082 1.74341 1.75312 1.76026 1.78228 1.79291 1.81123 1.81950 1.82870 1.84930 1.86453 1.87099 1.89520 1.91197 1.92136 1.94523 1.95593 1.96937 1.98128 2.00161 2.01930 2.03710 2.05725 2.08140 2.11159 2.11644 2.13230 2.14467 2.17612 2.18243 2.19863 2.21456 2.21934 2.22784 2.23507 2.27616 2.29385 2.31260 2.36167 2.40453 2.42070 2.42812 2.43907 2.44670 2.45105 2.46449 2.47848 2.50579 2.52596 2.54226 2.54884 2.55354 2.55767 2.56982 2.57885 2.59976 2.60467 2.65209 2.65474 2.66588 2.67616 2.70318 2.71137 2.72012 2.73184 2.74645 2.77075 2.77383 2.79581 2.81515 2.82474 2.84597 2.85939 2.87224 2.91581 2.92090 2.92911 2.95343 2.96130 2.96736 2.97876 2.98943 3.01857 3.05000 3.07790 3.09392 3.14235 3.15682 3.16417 3.18568 3.21535 3.24680 3.25102 3.26069 3.29954 3.32399 3.32899 3.36056 3.39506 3.40218 3.42328 3.47062 3.54880 3.61329 3.67119 3.74016 3.79147 3.80887 3.81181 3.83522 3.84154 3.85171 3.85814 3.93763 3.96068 4.02390 4.10462 4.10602 4.18376 4.19716 4.20753 4.30673 4.40024 4.88197 5.07923 5.19377 5.23550 5.27519 5.48717 5.52381 5.71589 5.75816 5.81206 23.62437 23.88137 23.94457 23.94723 23.96950 23.98625 24.00444 24.09284 24.12690 24.21080 49.98156 50.00509 50.08190 Mulliken charges: 1 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 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.400087 -0.447915 0.133686 0.121985 0.953139 -0.643379 -0.097854 -0.667826 0.117540 -0.600016 0.207486 0.653725 0.116560 0.121904 -0.541034 0.146374 0.161838 0.135582 -0.800742 0.416894 -0.280036 0.086742 0.084360 0.085846 -0.536868 0.418119 -0.278942 0.094669 0.104653 0.133597 -1.00000 3.6984 12.0608 3.0236 12.9724 -88.8284 -131.9445 -94.6580 -14.8599 0.4818 -5.6651 16.3152 -26.8009 10.4856 -14.8599 0.4818 -5.6651 22.5726 211.7678 25.3641 63.2910 24.5429 6.3972 1.3554 -0.0333 28.6608 -0.3556 -708.8386 -5675.2621 -380.8873 40.5280 85.1614 -217.0746 -117.0366 99.7391 -46.5003 -970.7420 -187.2547 -902.4620 -26.5718 3.3016 15.5729 GINC-KIMIK2204 EGARCIAP 2024-07-11T00:00:00.000 0 Single point -1 1 Version=EM64L-G09RevD.01 HF=-617.2764204 RMSD=8.503e-09 Dipole=1.3421123,4.697601,1.0170812 Quadrupole=12.1299701,-19.9257818,7.7958117,-11.0479678,0.3581955,-4.211881 PG=C01 [X(C10H17O3)] 0 0.815478 -1.301496 -1.283589 0 1.4998 -0.359614 -0.49763 0 1.713676 -0.758018 0.51293 0 2.479766 -0.16911 -0.961913 0 0.774505 0.971475 -0.330368 0 1.476542 2.179962 -0.292331 0 -0.620186 1.006844 -0.176999 0 0.812067 3.39474 -0.099007 0 2.558013 2.177362 -0.422694 0 -1.278147 2.220931 0.013848 0 -1.173065 0.068701 -0.204215 0 -0.577638 3.436168 0.059423 0 1.381133 4.322877 -0.080637 0 -2.361109 2.228751 0.129673 0 -1.305428 4.741248 0.290843 0 -2.221568 4.801941 -0.308803 0 -1.6041 4.851888 1.342277 0 -0.678346 5.60277 0.036244 0 -1.160505 -2.135313 0.137711 0 0.020413 -1.654877 -0.723553 0 -0.810205 -2.096083 1.477399 0 -0.585554 -1.065795 1.832945 0 -1.615951 -2.473556 2.146619 0 0.090089 -2.701786 1.730987 0 -0.81971 -4.645114 -0.450483 0 -1.051729 -3.675572 -0.241119 0 0.587362 -4.703147 -0.434684 0 0.999877 -4.887052 0.577996 0 0.930104 -5.532104 -1.073908 0 1.046398 -3.774379 -0.805125