Gaussian 16 GINC-O0094 OSASU81 Checkingoptimization ES64L-G16RevA.03 11-Jun-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 11 11 17 17 166 (5D, 7F) def2TZVP 27 27 C1[X(C2H7NO)] C1[X(C2H7NO)] RM06L def2TZVP FOpt #popt=cartesian freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) 54.0275 0 1 AuxInfo=1/0/N:3,2,6,1/rA:11nOCCHHNHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;/rC:2.1418,-.8064,.0787;3.0889,.2631,.074;4.4752,-.3462,-.0837;3.0499,.8385,1.0063;2.8912,.9531,-.7595;5.4811,.7194,-.1516;4.4656,-1.0143,-.9569;4.6851,-.9648,.7927;1.2658,-.447,.2434;5.4674,1.1822,-1.0546;6.415,.3499,-.0175; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.31205018/Gau-23593.inp" -scrdir="/tmp/slurmtmp.31205018/" nprocshared=28 mem=110gb chk=run.chk #p opt=cartesian freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) 1/10=7,18=10,26=3,38=1/1,3 2/12=2,17=6,18=5,29=2,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/7=1,29=1/1,2,3,16 1/10=7,18=10,26=3/3(2) 2/29=1/2 99/12=1/99 2/29=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7/7=1/1,2,3,16 1/18=10,26=3/3(-5) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1,12=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 16 12 12 1 1 14 1 1 1 1 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 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 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 186 A 166 A 260 186 130.7764989850 11 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 Berny optimization. local minimum Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00252 0.00473 0.01559 0.03324 0.03803 0.04887 0.05538 0.06443 0.06988 0.07966 0.10507 0.11984 0.13720 0.14325 0.17964 0.21691 0.31412 0.46031 0.70018 0.80286 0.90125 0.91374 1.01563 1.07752 1.11775 1.20577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000026 0.001060 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.059782e-08 Optimization completed. -- Stationary point found. 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.428562 0.000000 2.383823 1.522464 0.000000 2.095375 1.096252 2.150077 0.000000 2.088020 1.099888 2.157254 1.776588 0.000000 3.678570 2.445797 1.466944 2.695501 2.670596 0.000000 2.552567 2.142368 1.099505 3.048099 2.527472 2.164538 0.000000 2.646325 2.138327 1.093099 2.443689 3.050548 2.088507 1.763973 0.000000 0.961113 1.963807 3.227560 2.327521 2.368075 4.391508 3.464283 3.501637 0.000000 4.037095 2.788461 2.064718 3.195193 2.603141 1.014786 2.416125 2.938399 4.689581 0.000000 4.427871 3.328485 2.061988 3.551115 3.651240 1.013171 2.558045 2.318927 5.216993 1.632867 0.000000 C2H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:3,2,6,1/rA:11nOCCHHNHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;/rC:1.8151,-.2454,.0605;.597,.4889,-.0727;-.5542,-.5037,.0139;.5488,1.0168,-1.0323;.5034,1.2347,.7303;-1.833,.2112,-.0607;-.4269,-1.1073,.924;-.4895,-1.1868,-.8371;2.5562,.3552,-.0575;-2.0403,.6876,.8109;-2.5985,-.4266,-.2441; 28.8635677 3.8771807 3.6158321 -18.96156 -14.14848 -10.08494 -10.06364 -0.98861 -0.84008 -0.68030 -0.55784 -0.47581 -0.45113 -0.41107 -0.38457 -0.35952 -0.32373 -0.29862 -0.23786 -0.20926 0.05139 0.05773 0.09267 0.10740 0.11103 0.14055 0.15485 0.16485 0.18824 0.20570 0.25231 0.27166 0.29968 0.31118 0.32798 0.35162 0.37097 0.39641 0.40273 0.40720 0.41971 0.43815 0.44152 0.45964 0.47646 0.50746 0.50962 0.54579 0.55999 0.59019 0.63323 0.65911 0.70796 0.78715 0.80848 0.84186 0.86716 0.92638 0.98198 1.03404 1.04646 1.12473 1.16097 1.20434 1.29375 1.30957 1.34763 1.38729 1.43647 1.47476 1.51201 1.53779 1.54848 1.58335 1.60492 1.67104 1.74293 1.78660 1.80983 1.82488 1.83501 1.85178 1.87921 1.92014 1.96169 1.98187 1.99870 2.04942 2.08758 2.15455 2.20633 2.26299 2.27392 2.28477 2.35509 2.37416 2.41325 2.45047 2.50813 2.52635 2.55015 2.59102 2.61496 2.66339 2.73714 2.74074 2.75836 2.81675 2.85103 2.88187 2.90350 2.93840 3.02586 3.08394 3.11450 3.14362 3.18173 3.18886 3.23283 3.25748 3.33708 3.38648 3.40210 3.41888 3.49828 3.53777 3.60858 3.73861 3.82789 3.86633 3.90689 3.91926 3.97590 3.98254 4.07729 4.11785 4.20624 4.32288 4.47157 4.49897 4.55771 4.70001 4.74805 4.83729 4.90612 4.94479 4.99210 5.17655 5.19074 5.30241 5.35426 5.38645 5.47453 5.59313 5.60684 5.83570 5.86015 5.89990 6.02229 6.40180 6.57052 6.82278 6.85973 7.11183 7.30602 22.43264 22.53957 32.02848 43.93698 1-A. -0.3892 0.9104 0.8316 1.2930 -20.3672 -26.1667 -25.7556 6.2170 -3.1555 1.8316 3.7293 -2.0702 -1.6591 6.2170 -3.1555 1.8316 7.7233 -0.2690 1.5224 1.2236 4.0100 2.7639 0.1128 0.3529 1.0699 -3.6614 -238.7859 -72.9683 -41.3786 32.2196 -12.0555 3.3774 2.7751 -4.2308 2.1825 -65.8953 -62.9954 -17.5227 7.3824 -2.1793 0.8422 0 0 0 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:3,2,6,1/rA:11nOCCHHNHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;/rC:2.1599,-.8063,.1018;3.1038,.2542,.0762;4.4806,-.3433,-.058;3.0466,.8568,.9908;2.9083,.9298,-.7674;5.4798,.7172,-.1109;4.4903,-1.0101,-.9313;4.6841,-.9707,.8127;1.2825,-.419,.1831;5.3874,1.2151,-.9897;6.4036,.3038,-.1357; 0.000000 1.419942 0.000000 2.371870 1.506914 0.000000 2.083868 1.096769 2.143993 0.000000 2.080772 1.098305 2.143912 1.765124 0.000000 3.658962 2.427911 1.458022 2.674585 2.662475 0.000000 2.557257 2.129744 1.098755 3.043651 2.508532 2.153073 0.000000 2.627536 2.130748 1.092312 2.460183 3.043344 2.082100 1.755213 0.000000 0.962519 1.944627 3.208097 2.322066 2.316396 4.358251 3.446904 3.503059 0.000000 3.961583 2.697096 2.029521 3.087072 2.505337 1.014310 2.399910 2.919091 4.571165 0.000000 4.392922 3.306988 2.030409 3.583855 3.606696 1.012423 2.453578 2.341030 5.181653 1.610188 0.000000 C2H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:3,2,6,1/rA:11nOCCHHNHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;/rC:1.8045,-.2474,.049;.5898,.4786,-.0673;-.5536,-.4996,.0124;.5458,1.0267,-1.0163;.5006,1.2206,.7376;-1.8233,.2111,-.0806;-.4418,-1.0964,.9282;-.4839,-1.1993,-.8235;2.5308,.3824,.0019;-1.9609,.7544,.7648;-2.581,-.4603,-.0912; 29.1634303 3.9348304 3.6622448 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= 186 186 186 186 186 MxSgAt= 11 MxSgA2= 11. 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 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= 186 186 186 186 186 MxSgAt= 11 MxSgA2= 11. 1 -1.53117658e-01 3.58171723e-01 3.27167768e-01 1 2 3 4 5 6 7 8 9 10 11 8 6 6 1 1 7 1 1 1 1 1 0.005257286 0.001653030 0.000189909 0.003439309 -0.006379510 -0.002334022 -0.001209510 0.007569624 -0.000436204 -0.001172692 0.000110632 -0.000780177 -0.000005949 -0.000255553 0.001762758 -0.004119804 -0.001146703 0.003526959 0.000635080 0.000271338 0.000986334 0.000386567 0.000244277 -0.001483655 -0.000359400 0.002373396 0.000098931 -0.000178853 -0.003442409 0.001051913 -0.002672034 -0.000998121 -0.002582746 0.007569624 0.002585847 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -210.444973556849 -210.444974333041 -0.000000776191 -210.444974335186 -0.000000002146 -210.444974335718 -0.000000000532 -210.444974335889 -0.000000000171 -210.444974335898 -0.000000000009 -210.444974336 6 2.096042201167e+02 -7.556750969943e+02 2.040732262827e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14667803222 LenY= 14667768185 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 /usr/local/gaussian/g16a03/g16/l716.exe) PT2249.800S 2024-06-11T08:06:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C H H N H H H H H -0.638119 0.189740 0.151909 0.027738 0.025111 -0.620956 0.021791 0.040116 0.370206 0.212743 0.219721 0.00000 -18.96204 -14.14896 -10.08355 -10.06100 -0.99169 -0.84572 -0.68179 -0.55767 -0.47761 -0.44942 -0.41680 -0.38215 -0.35845 -0.32686 -0.29868 -0.23709 -0.21322 0.05186 0.05753 0.09358 0.10733 0.11178 0.14265 0.15859 0.16437 0.18919 0.20885 0.25388 0.27266 0.30147 0.31080 0.33217 0.35352 0.36866 0.39882 0.40179 0.40696 0.41855 0.43864 0.44761 0.46168 0.47832 0.50680 0.51550 0.54457 0.56472 0.59362 0.63870 0.66223 0.71547 0.78568 0.81614 0.82734 0.86506 0.92427 0.97773 1.03623 1.04884 1.11506 1.16456 1.21641 1.30370 1.30864 1.35937 1.38125 1.42315 1.46862 1.51678 1.53589 1.55240 1.59046 1.62012 1.67856 1.74853 1.77995 1.81484 1.82184 1.84214 1.85537 1.88486 1.93593 1.95970 1.98295 2.01323 2.04822 2.07958 2.14392 2.20846 2.26551 2.28132 2.29039 2.35671 2.37659 2.41414 2.45071 2.51049 2.53310 2.55898 2.60242 2.63312 2.66399 2.74246 2.75784 2.76713 2.82929 2.84289 2.88340 2.90803 2.93559 3.03452 3.08099 3.11843 3.13864 3.17352 3.20624 3.21801 3.26744 3.34929 3.38473 3.41722 3.43334 3.49263 3.54836 3.61989 3.76920 3.83277 3.88221 3.91580 3.92745 3.99523 4.00591 4.08332 4.11033 4.22444 4.32903 4.46047 4.51467 4.56867 4.70192 4.72923 4.85078 4.92872 4.95572 4.99656 5.17695 5.20568 5.31868 5.36303 5.39481 5.49494 5.59446 5.64360 5.83780 5.85843 5.89567 6.04278 6.39790 6.57521 6.83149 6.86445 7.11280 7.30753 22.46212 22.58590 32.03127 43.94398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C H H N H H H H H -0.638174 0.195457 0.152432 0.023734 0.024905 -0.604967 0.018916 0.035760 0.371110 0.207032 0.213797 -0.00000 -1.00186899e-01 4.04347274e-01 4.91588401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2546 1.0277 1.2495 1.6378 -21.0210 -25.7608 -26.1208 6.3429 -3.3362 1.7899 3.2799 -1.4599 -1.8199 6.3429 -3.3362 1.7899 9.0633 0.0513 1.7962 0.8065 3.9781 5.4223 0.8846 0.3529 1.2403 -3.1800 -242.7475 -72.1867 -41.5115 34.1267 -13.4784 3.1975 2.8153 -4.2653 2.1279 -63.6894 -64.0125 -17.5299 6.7270 -2.4142 0.9486 (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)|(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)|(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)|(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)|(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)|(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)|(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) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -210.4449743 5.085E-9 2.602E-5 4.5316087,-3.7293757,-0.8022331,-3.1322679,-2.1562384,-1.6232752 C01 [X(C2H7N1O1)] -0.0612388 0.3797313 -0.5169596 -0.000057826 0.000042178 0.000022931 -0.000000819 -0.000014388 -0.000010760 -0.000016480 -0.000008666 -0.000003116 0.000005625 0.000001227 0.000000104 0.000004938 0.000008789 -0.000000077 -0.000065795 0.000016991 0.000024700 0.000001246 -0.000001251 0.000001002 0.000005817 -0.000004881 -0.000002414 0.000054200 -0.000018749 -0.000011226 0.000000223 0.000011644 -0.000032762 0.000068871 -0.000032895 0.000011618 54.0275 AuxInfo=1/0/N:3,2,6,1/rA:11nOCCHHNHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;/rC:2.1599,-.8063,.1018;3.1038,.2542,.0762;4.4806,-.3433,-.058;3.0466,.8568,.9908;2.9083,.9298,-.7674;5.4798,.7172,-.1109;4.4903,-1.0101,-.9313;4.6841,-.9707,.8127;1.2825,-.419,.1831;5.3874,1.2151,-.9897;6.4036,.3038,-.1357; Gaussian 16 GINC-O0094 OSASU81 Checking optimization ES64L-G16RevA.03 27 C1[X(C2H7NO)] RM06L def2TZVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:3,2,6,1/rA:11nOCCHHNHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;/rC:2.1599,-.8063,.1018;3.1038,.2542,.0762;4.4806,-.3433,-.058;3.0466,.8568,.9908;2.9083,.9298,-.7674;5.4798,.7172,-.1109;4.4903,-1.0101,-.9313;4.6841,-.9707,.8127;1.2825,-.419,.1831;5.3874,1.2151,-.9897;6.4036,.3038,-.1357; Checking optimization 1 2 3 4 5 6 7 8 9 10 11 16 12 12 1 1 14 1 1 1 1 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 1 1 1 1 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. 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. 0.00203 0.00249 0.00351 0.01026 0.03107 0.03583 0.04162 0.05789 0.06761 0.07671 0.08538 0.10440 0.12539 0.13310 0.15732 0.18413 0.22726 0.30179 0.41582 0.60609 0.65948 0.73201 0.81928 0.83419 0.87050 0.99169 1.02720 Angle between quadratic step and forces= 80.57 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000026 0.002683 0.000853 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.925981e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 186 A 166 A 166 260 186 17 17 131.5519630375 11 11 11 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.419942 0.000000 2.371870 1.506914 0.000000 2.083868 1.096769 2.143993 0.000000 2.080772 1.098305 2.143912 1.765124 0.000000 3.658962 2.427911 1.458022 2.674585 2.662475 0.000000 2.557257 2.129744 1.098755 3.043651 2.508532 2.153073 0.000000 2.627536 2.130748 1.092312 2.460183 3.043344 2.082100 1.755213 0.000000 0.962519 1.944627 3.208097 2.322066 2.316396 4.358251 3.446904 3.503059 0.000000 3.961583 2.697096 2.029521 3.087072 2.505337 1.014310 2.399910 2.919091 4.571165 0.000000 4.392922 3.306988 2.030409 3.583855 3.606696 1.012423 2.453578 2.341030 5.181653 1.610188 0.000000 C2H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:3,2,6,1/rA:11nOCCHHNHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;/rC:1.8045,-.2474,.049;.5898,.4786,-.0673;-.5536,-.4996,.0124;.5458,1.0267,-1.0163;.5006,1.2206,.7376;-1.8233,.2111,-.0806;-.4418,-1.0964,.9282;-.4839,-1.1993,-.8235;2.5308,.3824,.0019;-1.9609,.7544,.7648;-2.581,-.4603,-.0912; 29.1634303 3.9348304 3.6622448 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 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= 186 186 186 186 186 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -210.444974335898 -210.444974336 1 2.096042212595e+02 -7.556750975565e+02 2.040732257022e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14667803222 LenY= 14667768185 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= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 3272 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=124357570. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 7.04D-15 2.78D-09 XBig12= 2.59D+01 1.40D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 7.04D-15 2.78D-09 XBig12= 1.38D+00 2.19D-01. 33 vectors produced by pass 2 Test12= 7.04D-15 2.78D-09 XBig12= 2.73D-02 2.33D-02. 33 vectors produced by pass 3 Test12= 7.04D-15 2.78D-09 XBig12= 1.73D-04 1.78D-03. 33 vectors produced by pass 4 Test12= 7.04D-15 2.78D-09 XBig12= 5.76D-07 7.73D-05. 27 vectors produced by pass 5 Test12= 7.04D-15 2.78D-09 XBig12= 1.36D-09 4.32D-06. 9 vectors produced by pass 6 Test12= 7.04D-15 2.78D-09 XBig12= 2.52D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 7.04D-15 2.78D-09 XBig12= 4.49D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 204 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.814 -1.259 49.704 0.222 0.194 45.651 56.322 -1.873 54.848 0.552 0.721 50.814 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT1091.700S 2024-06-11T08:07:36.000 -18.96204 -14.14896 -10.08355 -10.06100 -0.99169 -0.84572 -0.68179 -0.55767 -0.47761 -0.44942 -0.41680 -0.38215 -0.35845 -0.32686 -0.29868 -0.23709 -0.21322 0.05186 0.05753 0.09358 0.10733 0.11178 0.14265 0.15859 0.16437 0.18919 0.20885 0.25388 0.27266 0.30147 0.31080 0.33217 0.35352 0.36866 0.39882 0.40179 0.40696 0.41855 0.43864 0.44761 0.46168 0.47832 0.50680 0.51550 0.54457 0.56472 0.59362 0.63870 0.66223 0.71547 0.78568 0.81614 0.82734 0.86506 0.92427 0.97773 1.03623 1.04884 1.11506 1.16456 1.21641 1.30370 1.30864 1.35937 1.38125 1.42315 1.46862 1.51678 1.53589 1.55240 1.59046 1.62012 1.67856 1.74853 1.77995 1.81484 1.82184 1.84214 1.85537 1.88486 1.93593 1.95970 1.98295 2.01323 2.04822 2.07958 2.14392 2.20846 2.26551 2.28132 2.29039 2.35671 2.37659 2.41414 2.45071 2.51049 2.53310 2.55898 2.60242 2.63312 2.66399 2.74246 2.75784 2.76713 2.82929 2.84289 2.88340 2.90803 2.93559 3.03452 3.08099 3.11843 3.13864 3.17352 3.20624 3.21801 3.26744 3.34929 3.38473 3.41722 3.43334 3.49263 3.54836 3.61989 3.76920 3.83277 3.88221 3.91580 3.92745 3.99523 4.00591 4.08332 4.11033 4.22444 4.32903 4.46047 4.51467 4.56867 4.70192 4.72923 4.85078 4.92872 4.95572 4.99656 5.17695 5.20568 5.31868 5.36303 5.39481 5.49494 5.59446 5.64360 5.83780 5.85843 5.89567 6.04278 6.39790 6.57521 6.83149 6.86445 7.11280 7.30753 22.46213 22.58590 32.03127 43.94398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C H H N H H H H H -0.638174 0.195457 0.152432 0.023734 0.024905 -0.604968 0.018916 0.035760 0.371110 0.207032 0.213797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 O C C N -0.267064 0.244096 0.207108 -0.184139 -0.00000 -1.00186769e-01 4.04346858e-01 4.91588564e-01 5.38138688e+01 -1.25867793e+00 4.97039451e+01 2.22016486e-01 1.93767992e-01 4.56513096e+01 -18.7521 -6.4721 -0.0004 0.0006 0.0007 18.6242 131.0687 237.1787 248.1183 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 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 130.9843 237.1388 248.0793 296.9806 484.0513 814.6275 892.0288 978.2304 1061.7569 1094.5321 1117.3398 1200.0086 1242.4461 1303.4451 1328.0169 1400.5718 1474.8411 1506.0004 1528.4563 1640.5731 2988.0581 2991.3269 3038.6938 3086.1795 3486.9383 3571.2816 3812.1938 2.9014 1.0810 1.1216 2.7238 5.3141 1.0976 1.2513 1.9704 5.5707 2.7435 1.4098 1.3097 1.1619 1.2516 1.1354 1.3375 1.5952 1.0893 1.0854 1.0881 1.0691 1.0579 1.1030 1.0955 1.0525 1.0902 1.0667 0.0293 0.0358 0.0407 0.1415 0.7336 0.4291 0.5866 1.1109 3.7001 1.9365 1.0370 1.1112 1.0567 1.2529 1.1798 1.5459 2.0443 1.4556 1.4939 1.7255 5.6240 5.5774 6.0009 6.1477 7.5398 8.1921 9.1338 28.6488 201.0108 37.5952 41.9273 2.1405 22.5722 196.8906 12.8666 214.1239 1.4951 19.7815 10.1679 44.4810 12.4378 4.4258 8.7265 3.5554 0.4062 6.3133 42.8290 105.3392 114.2868 75.5583 77.8489 0.9389 7.1916 74.1709 -0.01 0.03 0.20 0.00 -0.02 -0.20 -0.00 -0.02 -0.19 0.18 -0.21 -0.31 -0.18 0.13 -0.36 0.00 0.03 0.18 0.16 -0.18 -0.31 -0.18 0.11 -0.32 -0.00 -0.00 -0.08 0.14 -0.20 0.34 -0.02 0.06 0.09 0.01 0.02 -0.03 -0.02 -0.03 -0.03 -0.01 -0.04 -0.02 -0.04 -0.01 -0.02 -0.04 -0.05 -0.01 0.01 0.01 0.01 -0.00 -0.03 -0.02 -0.05 -0.05 -0.02 -0.05 0.15 0.83 0.22 0.26 -0.12 -0.04 0.06 0.36 -0.00 0.02 0.03 -0.02 -0.01 0.05 -0.00 -0.04 -0.05 -0.01 0.06 0.09 -0.07 -0.07 0.11 0.01 -0.01 -0.03 -0.02 -0.09 -0.08 0.02 0.01 -0.09 -0.01 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