Gaussian 16 6-Dec-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 (6D, 7F) 6-31G(d) 96.0856 1 1 AuxInfo=1/0/N:1;3;5;6;7;10;13;14;2;4;8;9;11;12;15;16;17;18;19;20;21/rA:21nC0H0C0H0C0C0C0H0H0C0H0H0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0052,.7091,.0821;-2.2149,.8764,1.1425;-1.7741,-.9264,-.143;-2.6208,-1.3869,.3702;-.4321,-1.351,.4095;.699,-1.2862,-.3643;2.0101,-.6888,.0722;2.2244,-.8836,1.128;2.8589,-1.0207,-.5291;1.8045,.9009,-.1436;1.8646,1.1311,-1.2124;2.6203,1.4238,.359;.428,1.2816,.4264;-.7315,1.3136,-.3654;.5308,-1.2075,-1.443;-1.857,-1.1324,-1.2134;.0438,.1228,.5635;-.5824,1.2974,-1.4495;-2.8657,.9955,-.524;.3536,1.577,1.4775;-.3468,-1.5099,1.4868; g16 Output=small_sandwich_b3lyp_protonoutside_qst2_attempt3_irc3.log mem=200GB nprocshared=50 # irc=(calcfc,recorrect=never,maxpoints=500,recalcfc=20,nogradstop, ma 1/6=3000,10=4,18=10,26=3,38=1,42=500,44=3,71=20,108=-1,131=1,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/6=3000,10=4,18=10,26=3,42=500,44=3,71=20,108=-1,131=1/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/6=3000,18=10,26=3,42=500,44=3,71=20,108=-1,131=1/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Sandwich 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 500 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic every 20 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;3;5;6;7;10;13;14;2;4;8;9;11;12;15;16;17;18;19;20;21/rA:21nC0H0C0H0C0C0C0H0H0C0H0H0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0052,.7091,.0821;-2.2149,.8764,1.1425;-1.7741,-.9264,-.143;-2.6208,-1.3869,.3702;-.4321,-1.351,.4095;.699,-1.2862,-.3643;2.0101,-.6888,.0722;2.2244,-.8836,1.128;2.8589,-1.0207,-.5291;1.8045,.9009,-.1436;1.8646,1.1311,-1.2123;2.6203,1.4237,.359;.428,1.2816,.4264;-.7315,1.3136,-.3654;.5308,-1.2075,-1.443;-1.857,-1.1324,-1.2134;.0438,.1228,.5635;-.5824,1.2974,-1.4495;-2.8657,.9955,-.524;.3536,1.577,1.4775;-.3468,-1.5099,1.4868; 0.000000 1.093830 0.000000 1.667037 2.257636 0.000000 2.203450 2.425655 1.091919 0.000000 2.612630 2.945633 1.512103 2.189363 0.000000 3.390164 3.929098 2.508915 3.401581 1.371978 0.000000 4.251715 4.630973 3.797739 4.692686 2.552734 1.505396 0.000000 4.639016 4.775451 4.195880 4.929890 2.791372 2.171626 1.094867 0.000000 5.198614 5.668914 4.650024 5.565074 3.438125 2.182380 1.091862 1.779760 0.000000 3.821232 4.220198 4.018148 5.008128 3.221657 2.460491 1.617401 2.231038 2.225514 0.000000 4.102387 4.717286 4.314797 5.381830 3.750476 2.814448 2.232330 3.108980 2.466916 1.094959 0.000000 4.688629 4.928773 5.008626 5.947222 4.125393 3.399737 2.217577 2.464119 2.611703 1.091561 1.767993 0.000000 2.523254 2.767981 3.169973 4.052062 2.769553 2.700379 2.551699 2.899559 3.481815 1.537737 2.184523 2.197994 0.000000 1.479213 2.159950 2.480791 3.376899 2.791088 2.967369 3.423102 3.974348 4.285669 2.578941 2.736902 3.430988 1.404405 0.000000 3.525674 4.308814 2.661097 3.640357 2.092692 1.094564 2.180137 3.095712 2.508029 2.784971 2.702105 3.812696 3.114582 3.018359 0.000000 2.256421 3.116703 1.093244 1.776547 2.170705 2.697717 4.099214 4.711900 4.766562 4.322636 4.355885 5.390035 3.706391 2.822909 2.399913 0.000000 2.184948 2.450450 2.214677 3.068673 1.556353 1.809793 2.183236 2.467102 3.228985 2.050721 2.736026 2.893579 1.228486 1.697642 2.456186 2.888941 0.000000 2.171726 3.092077 2.841225 3.830395 3.239166 3.081280 3.602955 4.390697 4.250051 2.749521 2.464087 3.680201 2.130736 1.094442 2.741057 2.753919 2.413279 0.000000 1.090778 1.793057 2.242901 2.556448 3.507115 4.235417 5.192865 5.671817 6.069300 4.686652 4.782106 5.573133 3.439988 2.163613 4.151358 2.453739 3.226377 2.482219 0.000000 2.874799 2.683295 3.663361 4.342579 3.214186 3.421885 3.138960 3.110723 4.129327 2.278200 3.117284 2.532340 1.094367 2.154777 4.039059 4.412316 1.745287 3.085706 3.835107 0.000000 3.106013 3.049995 2.243566 2.536322 1.092236 2.137768 2.868809 2.670589 3.818309 3.619083 4.376113 4.322249 3.084959 3.398616 3.073243 3.116740 1.915883 4.069117 4.082271 3.165363 0.000000 3.2511268 1.9300558 1.3639072 -10.38334 -10.37589 -10.37043 -1.06362 -0.98112 -0.96364 -0.87836 -0.85597 -0.76899 -0.76824 -0.73985 -0.66854 -0.66407 -0.65809 -0.61770 -0.59593 -0.59296 -0.56399 -0.55907 -0.55170 -0.53283 -0.53117 -0.51880 -0.49585 -0.42828 -0.28175 -0.18929 -0.08245 -0.07095 -0.06094 -0.04484 -0.03177 -0.02469 -0.01204 -0.00345 0.00234 0.00816 0.01490 0.02449 0.03716 0.04376 0.05277 0.06622 0.09733 0.11291 0.15236 0.17216 0.21156 0.30796 0.31204 0.32934 0.35385 0.36285 0.36458 0.39186 0.40566 0.41715 0.43062 0.44400 0.45849 0.46476 0.49307 0.51550 0.53649 0.57864 0.60582 0.62554 0.63386 0.65393 0.65968 0.68231 0.69693 0.70484 0.71317 0.72404 0.72892 0.74239 0.75339 0.76638 0.79211 0.79965 0.81853 0.83685 0.93536 0.96279 1.02739 1.04948 1.08017 1.19158 1.20600 1.25576 1.28818 1.33262 1.34506 1.36569 1.43266 1.47795 1.51376 1.53554 1.57918 1.58562 1.63520 1.67126 1.67484 1.70679 1.73634 1.74343 1.79250 1.83075 1.86777 1.90688 1.91592 1.91864 1.99661 2.01514 2.04647 2.06607 2.07254 2.08177 2.12267 2.16575 2.23162 2.26981 2.29314 2.30742 2.38524 2.41334 2.44004 2.54574 2.56929 2.59540 2.62380 2.68174 3.93544 3.95651 4.08287 4.15395 4.26847 4.33407 4.37668 4.39945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H C H C C C H H C H H C C H H H H H H H -0.347123 0.217346 -0.337464 0.232201 -0.152144 -0.057674 -0.331230 0.203421 0.218955 -0.314345 0.199806 0.223874 -0.248910 0.010387 0.187823 0.209095 0.165922 0.217499 0.231767 0.253771 0.217022 1.00000 -0.6781 0.8799 -0.0566 1.1123 -32.9097 -43.5285 -41.8712 -0.2333 0.1999 -0.0759 6.5268 -4.0920 -2.4348 -0.2333 0.1999 -0.0759 -3.6561 4.1288 0.5053 -1.0359 0.5990 -0.6590 -0.6658 1.2786 0.7662 2.5906 -607.4433 -410.1736 -111.9774 0.0343 -0.0981 3.1412 -0.0822 0.5422 0.2567 -165.9629 -127.9133 -76.4499 -0.0751 0.9850 -0.3501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;3;5;6;7;10;13;14;2;4;8;9;11;12;15;16;17;18;19;20;21/rA:21nC0H0C0H0C0C0C0H0H0C0H0H0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9926,.5185,.0662;-2.1986,.7932,1.104;-2.0002,-1.0234,-.1159;-2.6792,-1.5752,.5346;-.5425,-1.0842,.2927;.5703,-1.0577,-.5301;1.9014,-.6281,.0117;2.0272,-1.0054,1.0322;2.717,-1.0198,-.6011;1.9369,.939,.0259;2.1471,1.3047,-.9853;2.748,1.2857,.6713;.5675,1.4678,.4927;-.4902,.7071,-.264;.4637,-1.274,-1.592;-2.16,-1.3211,-1.1558;.4302,1.3681,1.5748;-.3626,.8031,-1.3456;-2.6467,1.0863,-.6003;.4695,2.5344,.248;-.361,-1.0259,1.3664; 0.000000 1.093061 0.000000 1.552647 2.197214 0.000000 2.252586 2.482838 1.090284 0.000000 2.173177 2.631636 1.515075 2.205690 0.000000 3.067333 3.709814 2.603872 3.458440 1.384201 0.000000 4.059647 4.474661 3.923592 4.706582 2.501886 1.499924 0.000000 4.406175 4.593197 4.187858 4.766777 2.675145 2.136813 1.095281 0.000000 4.999255 5.509762 4.742080 5.542326 3.380445 2.148208 1.092840 1.773047 0.000000 3.952229 4.276233 4.401397 5.280993 3.211277 2.482643 1.567574 2.191326 2.199706 0.000000 4.342936 4.848860 4.834843 5.822099 3.817580 2.876479 2.188639 3.069479 2.424044 1.095618 0.000000 4.840307 4.989862 5.338285 6.136628 4.072768 3.417175 2.194189 2.428876 2.633510 1.092965 1.762319 0.000000 2.763562 2.912000 3.629002 4.450006 2.790152 2.724755 2.530516 2.922168 3.464896 1.540481 2.169415 2.195427 0.000000 1.549811 2.190248 2.301452 3.261633 1.876516 2.076032 2.752864 3.309095 3.658174 2.455368 2.798696 3.419871 1.506623 0.000000 3.463566 4.316185 2.883102 3.806720 2.144889 1.088989 2.248592 3.066484 2.474701 3.112160 3.138713 4.110088 3.445949 2.568738 0.000000 2.214750 3.094832 1.093322 1.786493 2.184094 2.813428 4.282256 4.734885 4.917680 4.825869 5.047208 5.849938 4.234891 2.774325 2.660109 0.000000 2.977854 2.731756 3.805867 4.406028 2.933219 3.214746 2.931278 2.911819 3.958083 2.203117 3.083190 2.489110 1.095322 2.159869 4.124402 4.625625 0.000000 2.175140 3.061247 2.744055 3.815484 2.505618 2.235578 3.002699 3.825705 3.655353 2.680940 2.584566 3.738555 2.164799 1.093371 2.248942 2.788992 3.078402 0.000000 1.092940 1.786413 2.259090 2.893518 3.152156 3.866620 4.898843 5.374558 5.762421 4.628592 4.814192 5.546172 3.416329 2.215291 4.028522 2.518058 3.778602 2.419253 0.000000 3.187320 3.298927 4.346226 5.185057 3.757671 3.676708 3.479511 3.946081 4.290049 2.178941 2.418137 2.632452 1.098595 2.126506 4.229577 4.873293 1.766925 2.495876 3.539435 0.000000 2.595709 2.598976 2.210053 2.523444 1.090555 2.113082 2.666762 2.411522 3.653105 3.307316 4.153619 3.936063 2.800697 2.382845 3.081259 3.112064 2.529899 3.271102 3.681538 3.823037 0.000000 3.8809353 1.8388333 1.3935308 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 6-31G(d) (6D, 7F) 21 21 21 1.00e+00 60 F 14 -312.290641905 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=106054388. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 5.27D-15 1.52D-09 XBig12= 1.05D-01 1.11D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.27D-15 1.52D-09 XBig12= 6.84D-03 2.58D-02. 60 vectors produced by pass 2 Test12= 5.27D-15 1.52D-09 XBig12= 5.19D-05 1.11D-03. 60 vectors produced by pass 3 Test12= 5.27D-15 1.52D-09 XBig12= 1.01D-07 3.92D-05. 60 vectors produced by pass 4 Test12= 5.27D-15 1.52D-09 XBig12= 9.32D-11 1.74D-06. 34 vectors produced by pass 5 Test12= 5.27D-15 1.52D-09 XBig12= 4.95D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 334 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 148.328 -10.226 138.513 -2.306 -2.456 109.202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 0.000004326 0.000049071 0.000011785 0.000028472 -0.000029291 0.000010028 -0.000001943 -0.000059728 -0.000016915 -0.000002274 -0.000001406 -0.000022646 0.000007922 0.000019081 0.000063044 0.000004045 0.000040048 0.000027197 0.000010667 -0.000056191 -0.000004114 -0.000019531 0.000005340 0.000001853 0.000000342 -0.000004386 0.000010752 -0.000005286 0.000033651 0.000017381 -0.000013530 -0.000003422 0.000004021 0.000006853 -0.000004599 -0.000003241 0.000039261 0.000100751 -0.000048814 -0.000005314 0.000025521 -0.000122189 -0.000009403 0.000039735 0.000005358 0.000018471 0.000015739 -0.000006357 -0.000006293 -0.000142896 0.000028457 -0.000014570 0.000009867 0.000004210 -0.000014952 0.000011896 0.000029633 -0.000015988 -0.000040827 0.000018917 -0.000011273 -0.000007954 -0.000008361 0.000142896 0.000035288 12 -312.290708609 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -312.302532010 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.304068700 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -312.305710906 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.307346960 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -312.308979885 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.310568841 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.312107309 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.313594123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=106054395. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 5.27D-15 1.52D-09 XBig12= 1.56D-01 1.66D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.27D-15 1.52D-09 XBig12= 8.92D-03 3.31D-02. 60 vectors produced by pass 2 Test12= 5.27D-15 1.52D-09 XBig12= 7.58D-05 1.18D-03. 60 vectors produced by pass 3 Test12= 5.27D-15 1.52D-09 XBig12= 1.31D-07 5.88D-05. 60 vectors produced by pass 4 Test12= 5.27D-15 1.52D-09 XBig12= 1.03D-10 1.37D-06. 33 vectors produced by pass 5 Test12= 5.27D-15 1.52D-09 XBig12= 5.25D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 333 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 12 -312.315027891 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.316379597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.317653500 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.318844589 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.319950786 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.320972263 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.321911499 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.322773244 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.323564408 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.324293745 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.324971494 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.325608986 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.326218327 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.326812327 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.327404304 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -312.328007398 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -312.328633289 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -312.329290482 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.329982720 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.330708475 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=106054395. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 5.27D-15 1.52D-09 XBig12= 2.08D-01 2.83D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.27D-15 1.52D-09 XBig12= 6.35D-03 2.76D-02. 60 vectors produced by pass 2 Test12= 5.27D-15 1.52D-09 XBig12= 5.36D-05 1.16D-03. 60 vectors produced by pass 3 Test12= 5.27D-15 1.52D-09 XBig12= 1.03D-07 5.92D-05. 60 vectors produced by pass 4 Test12= 5.27D-15 1.52D-09 XBig12= 1.07D-10 1.32D-06. 32 vectors produced by pass 5 Test12= 5.27D-15 1.52D-09 XBig12= 5.89D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 332 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 12 -312.331462064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.332234882 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.333019111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.333807849 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -312.334596457 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.335382361 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.336164610 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.336943302 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.337719095 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.338492884 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.339265606 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.340038148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.340811309 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.341585781 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.342362140 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.343140847 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.343922239 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.344706531 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.345493816 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.346284060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=106054395. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 5.27D-15 1.52D-09 XBig12= 1.22D-01 1.77D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.27D-15 1.52D-09 XBig12= 5.51D-03 2.05D-02. 60 vectors produced by pass 2 Test12= 5.27D-15 1.52D-09 XBig12= 4.53D-05 1.13D-03. 60 vectors produced by pass 3 Test12= 5.27D-15 1.52D-09 XBig12= 8.93D-08 4.08D-05. 60 vectors produced by pass 4 Test12= 5.27D-15 1.52D-09 XBig12= 6.29D-11 1.08D-06. 33 vectors produced by pass 5 Test12= 5.27D-15 1.52D-09 XBig12= 3.21D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 333 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 11 -312.347077118 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.347872653 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.348670270 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.349469371 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.350269227 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.351068972 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.351867616 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.352664073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.353457184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.354245742 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.355028505 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.355804207 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -312.356571554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.357329211 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.358075795 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.358809868 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.359529936 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.360234449 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.360921813 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.361590388 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=106054395. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 5.27D-15 1.52D-09 XBig12= 9.55D-02 1.69D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.27D-15 1.52D-09 XBig12= 5.41D-03 1.83D-02. 60 vectors produced by pass 2 Test12= 5.27D-15 1.52D-09 XBig12= 3.74D-05 9.22D-04. 60 vectors produced by pass 3 Test12= 5.27D-15 1.52D-09 XBig12= 7.57D-08 3.38D-05. 60 vectors produced by pass 4 Test12= 5.27D-15 1.52D-09 XBig12= 5.90D-11 8.16D-07. 33 vectors produced by pass 5 Test12= 5.27D-15 1.52D-09 XBig12= 3.34D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 333 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 10 -312.362238522 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.362864442 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.363466405 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.364042561 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.364590995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.365109715 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.365596645 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.366049639 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.366466503 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.366845037 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.367183119 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.367478861 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.367730870 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.367938734 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.368103848 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.368230570 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -312.368326682 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -312.368401027 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -312.368459606 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -312.368504988 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=106054395. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 5.27D-15 1.52D-09 XBig12= 8.19D-02 1.25D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.27D-15 1.52D-09 XBig12= 4.61D-03 1.52D-02. 60 vectors produced by pass 2 Test12= 5.27D-15 1.52D-09 XBig12= 2.70D-05 8.47D-04. 60 vectors produced by pass 3 Test12= 5.27D-15 1.52D-09 XBig12= 5.30D-08 2.75D-05. 60 vectors produced by pass 4 Test12= 5.27D-15 1.52D-09 XBig12= 3.89D-11 7.13D-07. 34 vectors produced by pass 5 Test12= 5.27D-15 1.52D-09 XBig12= 2.05D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 334 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 9 -312.368538282 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -312.368560111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -312.368571139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -312.368572774 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -312.368572782 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT40743.600S Tue Dec 6 10:39:35 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 7 10 13 14 C C C C C C C C 0.101990 0.103832 0.064878 0.130148 0.091146 0.109335 0.170783 0.227886 1.00000 -10.36796 -10.36644 -10.36003 -1.07771 -0.98194 -0.94911 -0.87922 -0.84671 -0.77134 -0.76250 -0.74723 -0.66742 -0.66422 -0.65011 -0.60875 -0.60349 -0.58889 -0.57785 -0.55680 -0.54188 -0.52300 -0.52013 -0.50966 -0.49932 -0.47657 -0.21911 -0.18134 -0.08689 -0.07504 -0.05818 -0.04107 -0.02691 -0.01313 -0.00747 -0.00197 0.00090 0.00719 0.01943 0.03769 0.04494 0.04995 0.05453 0.06914 0.08286 0.10086 0.11737 0.14847 0.18927 0.30778 0.31002 0.32325 0.33169 0.37035 0.38694 0.39830 0.41660 0.42945 0.43551 0.45883 0.46997 0.47871 0.50422 0.51880 0.52991 0.58984 0.60995 0.61983 0.63854 0.64749 0.66660 0.67855 0.69884 0.70712 0.70829 0.72074 0.73641 0.74671 0.75782 0.76984 0.77771 0.78582 0.80874 0.82091 0.93592 0.98050 1.03559 1.06561 1.10301 1.10943 1.18072 1.25123 1.26311 1.36054 1.38061 1.44166 1.48247 1.53310 1.55521 1.57500 1.59497 1.64349 1.69498 1.70288 1.73542 1.77696 1.77897 1.80644 1.81557 1.85793 1.87419 1.88673 1.89052 1.91506 1.96790 2.00319 2.06045 2.08118 2.10196 2.15056 2.16847 2.20510 2.23192 2.26176 2.29209 2.30885 2.33223 2.37813 2.42272 2.50831 2.57259 2.60136 2.60701 2.70426 3.93612 4.02124 4.06704 4.17136 4.20190 4.34124 4.40832 4.48764 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H C H C C C H H C H H C C H H H H H H H -0.295673 0.209059 -0.303304 0.221695 -0.074211 -0.061462 -0.327844 0.204424 0.218063 -0.290298 0.188111 0.210872 -0.287014 -0.143449 0.233532 0.205190 0.188810 0.229958 0.221142 0.223441 0.228957 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 7 10 13 14 C C C C C C C C 0.134528 0.123581 0.154746 0.172070 0.094644 0.108685 0.125238 0.086509 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.000 0.000 0.000 0.000 0.000 0.000 123.373 -6.052 118.105 -5.665 1.429 102.483 -0.3710 -0.2603 -0.4489 0.6379 -34.3302 -40.8000 -42.1434 1.0744 -0.2545 0.5000 4.7610 -1.7088 -3.0522 1.0744 -0.2545 0.5000 -2.1316 2.9169 -1.5270 -0.6285 -2.8637 0.0106 -0.7028 -2.9934 -0.7535 2.3352 -647.5948 -342.7660 -112.0016 -36.1494 -2.8121 -34.8128 -18.1892 -3.3035 -16.3581 -161.2644 -130.1010 -73.2147 -5.7029 -1.4319 -13.7894