Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 (5D, 7F) def2SVP 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9934,1.1493,.1098;-1.5486,-.1356,-.604;-1.3739,1.3834,.9919;-1.9647,2.0159,-.5637;-2.0391,-1.3519,.1137;-1.7808,-1.4049,1.1837;-1.8336,-2.29,-.4098;-1.3766,-.1661,-1.6797;-3.2547,-.6398,-.2948;-3.432,.6856,.4103;-3.6896,.6058,1.4819;-4.1889,1.3189,-.0713;-3.9168,-1.0181,-1.0758;.4541,-.1032,-.2473;.9865,-.0761,1.2058;1.3035,1.0844,-.7654;1.4254,-1.0692,-.6606;1.9121,1.0784,.6803;2.0534,-1.1206,.7593;.4075,-.0399,2.1382;2.3687,.0386,-1.2097;.95,1.9781,-1.2963;2.969,.0421,.2397;2.128,1.9877,1.2509;2.4093,-2.003,1.3063;2.96,.0215,-2.1343;4.041,.1177,.4554; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542768.1.houk_pod_xgold.q/Gau-29549.inp" -scrdir="/work/9542768.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-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 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-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 1/18=10,26=3,42=25,44=3,45=2/23(-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 E-TS-housan-cubene-fo_tight_redo_irc 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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 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 -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 /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. -10.30599 -10.30484 -10.30457 -10.30130 -10.30126 -10.30100 -10.29917 -10.27199 -1.07032 -0.97856 -0.83800 -0.82544 -0.82221 -0.81426 -0.76108 -0.66860 -0.65003 -0.64833 -0.63376 -0.61125 -0.60229 -0.59050 -0.53957 -0.53618 -0.53032 -0.52703 -0.52573 -0.52252 -0.47961 -0.47125 -0.42815 -0.42534 -0.41256 -0.40030 -0.39808 -0.37090 -0.36169 -0.35113 -0.34329 -0.32312 -0.22663 0.01779 0.12557 0.13438 0.13917 0.15063 0.15452 0.16301 0.18163 0.18717 0.20295 0.20738 0.20942 0.21358 0.21542 0.21982 0.22405 0.23146 0.24793 0.25835 0.26455 0.27275 0.28647 0.29591 0.31397 0.32801 0.34682 0.36867 0.38389 0.38811 0.41128 0.43996 0.44951 0.45375 0.47263 0.49277 0.50526 0.52618 0.52885 0.53680 0.55286 0.56344 0.57573 0.57929 0.58847 0.59662 0.61624 0.63610 0.64035 0.64639 0.65337 0.66255 0.67127 0.68508 0.68948 0.70237 0.71721 0.72165 0.72944 0.73681 0.73852 0.74679 0.75215 0.75507 0.75900 0.76885 0.77360 0.77811 0.78631 0.78978 0.79166 0.79676 0.80922 0.81428 0.83313 0.85439 0.85991 0.86198 0.87125 0.87290 0.88019 0.91153 0.94578 0.97270 1.01861 1.02935 1.07645 1.11185 1.11419 1.12926 1.14394 1.14574 1.15455 1.19408 1.23843 1.24914 1.28601 1.31892 1.34594 1.44617 1.47862 1.49275 1.53794 1.57391 1.59558 1.60113 1.62662 1.62749 1.63146 1.64212 1.64844 1.67535 1.70280 1.71245 1.72034 1.73294 1.75142 1.75946 1.77737 1.78612 1.79421 1.80362 1.80957 1.81802 1.83743 1.84850 1.86872 1.86958 1.87919 1.88284 1.88815 1.89397 1.89983 1.92917 1.93253 1.94996 1.96060 1.99109 2.01611 2.02589 2.03355 2.03520 2.05186 2.06455 2.07428 2.09750 2.10279 2.11794 2.13189 2.14397 2.15016 2.17614 2.18219 2.18661 2.21033 2.21819 2.23465 2.25393 2.26508 2.28477 2.29832 2.30007 2.31710 2.33684 2.34252 2.34726 2.35533 2.36452 2.41483 2.42197 2.46901 2.51349 2.55611 2.56603 2.57440 2.57818 2.58856 2.60372 2.62214 2.64202 2.64576 2.70426 2.73359 2.74396 2.75829 2.77598 2.80482 2.83115 2.87925 2.90329 2.91104 2.92911 2.95818 2.96199 2.97070 2.98784 3.00141 3.01384 3.01758 3.03774 3.05723 3.07181 3.08769 3.22261 3.22885 3.27112 3.57131 -10.32197 -10.31152 -10.30807 -10.30647 -10.30640 -10.30504 -10.30464 -10.30154 -10.30123 -10.30066 -10.30024 -10.29964 -10.27807 -1.07185 -0.97393 -0.83899 -0.82451 -0.82119 -0.81796 -0.75829 -0.66546 -0.65070 -0.64829 -0.63120 -0.61149 -0.60157 -0.59085 -0.53870 -0.53733 -0.53160 -0.52639 -0.52558 -0.51992 -0.47751 -0.47014 -0.42739 -0.42261 -0.41545 -0.40761 -0.39692 -0.37102 -0.36263 -0.35344 -0.34669 -0.31674 -0.23835 0.01888 0.12551 0.13278 0.14054 0.15065 0.15478 0.16343 0.18219 0.18899 0.20433 0.20775 0.20991 0.21365 0.21573 0.22044 0.22608 0.23169 0.24867 0.25885 0.26538 0.27070 0.28489 0.29682 0.31409 0.32780 0.35027 0.36818 0.38364 0.38746 0.41166 0.43660 0.44822 0.45309 0.47251 0.49360 0.50561 0.52681 0.52716 0.53534 0.55277 0.56508 0.57195 0.58202 0.58608 0.59552 0.62180 0.63677 0.63864 0.64599 0.65341 0.66408 0.66979 0.68697 0.68930 0.70319 0.71763 0.72354 0.72963 0.73683 0.73919 0.74648 0.75210 0.75441 0.75959 0.76879 0.77312 0.77892 0.78712 0.79024 0.79176 0.79812 0.80964 0.81370 0.83297 0.85296 0.86131 0.86262 0.86997 0.87249 0.88119 0.90989 0.94556 0.97253 1.01925 1.02844 1.07611 1.11202 1.11366 1.12977 1.14364 1.14638 1.15500 1.19425 1.23721 1.24947 1.28821 1.31986 1.34679 1.44690 1.48157 1.48797 1.53831 1.57491 1.59614 1.60063 1.62703 1.62800 1.63106 1.64176 1.64814 1.67499 1.70310 1.71350 1.72110 1.73234 1.75199 1.76022 1.77710 1.78582 1.79305 1.80396 1.80975 1.81795 1.83850 1.84885 1.87036 1.87057 1.87876 1.88312 1.88806 1.89484 1.90016 1.92913 1.93184 1.94950 1.96104 1.98918 2.01712 2.02788 2.03329 2.03613 2.05217 2.06527 2.07463 2.09860 2.10177 2.11745 2.13183 2.14164 2.15138 2.17533 2.18086 2.18523 2.21070 2.22036 2.23598 2.25267 2.26575 2.28381 2.29858 2.29925 2.31669 2.33566 2.34189 2.34757 2.35408 2.36529 2.41522 2.42330 2.47526 2.51127 2.55714 2.56393 2.57306 2.57851 2.58959 2.60437 2.62061 2.64188 2.64486 2.70266 2.73236 2.74523 2.75735 2.77807 2.80462 2.83169 2.88156 2.90234 2.90911 2.92931 2.95878 2.96252 2.97136 2.98754 3.00219 3.01267 3.01626 3.03856 3.05589 3.07223 3.08759 3.22211 3.22871 3.27417 3.57024 -0.5893 1.5302 0.5810 1.7397 -74.4667 -78.5652 -76.5759 1.7304 2.9430 -1.4365 2.0692 -2.0292 -0.0400 1.7304 2.9430 -1.4365 5.5302 7.4595 1.6131 -4.7934 5.9180 -3.7106 -3.3678 2.6477 2.4945 -3.5350 -2322.8894 -479.1835 -357.0399 -11.5809 33.2402 10.4704 -7.6219 -1.3081 -3.3556 -477.3501 -447.3524 -140.2056 2.8366 18.4272 6.4843 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9678,1.1416,.1507;-1.2299,-.03,-.5242;-1.5636,1.2814,1.1626;-1.8208,2.0915,-.3815;-2.0165,-1.2721,-.0772;-1.6587,-1.6125,.9233;-1.8794,-2.1301,-.7553;-1.3446,.0651,-1.6185;-3.4245,-.7694,-.0081;-3.449,.7134,.2212;-3.9092,.9826,1.1891;-4.0628,1.2248,-.5442;-4.3148,-1.3989,-.0422;.2522,-.0448,-.2326;.9178,-.0359,1.1879;1.2248,1.0835,-.7081;1.3214,-1.0715,-.6663;1.875,1.099,.7074;1.9698,-1.0988,.7322;.3766,-.0555,2.1429;2.2779,.0276,-1.1752;.9144,1.9661,-1.2826;2.9252,.0411,.2488;2.1093,2.0039,1.2787;2.271,-1.981,1.3097;2.826,.0502,-2.1244;4.0028,.0874,.4504; 0.000000 1.540332 0.000000 1.098555 2.162509 0.000000 1.098686 2.206801 1.762506 0.000000 2.424973 1.536756 2.874535 3.383023 0.000000 2.877033 2.187157 2.905325 3.930382 1.115736 0.000000 3.395949 2.210356 3.926352 4.238466 1.102098 1.770396 0.000000 2.162793 1.104407 3.043396 2.421462 2.148337 3.061684 2.418642 0.000000 2.408117 2.372618 3.006559 3.300887 1.496642 2.167085 2.190205 2.759656 0.000000 1.543444 2.456130 2.182615 2.216591 2.466485 3.017939 3.391535 2.869368 1.500637 0.000000 2.207379 3.337593 2.364754 2.838614 3.204668 3.445284 4.194005 3.911771 2.176661 1.105074 0.000000 2.208832 3.098451 3.026977 2.409203 3.262000 3.997982 4.008438 3.144526 2.161480 1.106389 1.756849 0.000000 3.464052 3.409257 4.025529 4.303234 2.302093 2.834232 2.640941 3.667444 1.090922 2.297983 2.711469 2.683179 0.000000 2.546157 1.510591 2.646226 2.980434 2.584096 2.728629 3.027404 2.117229 3.754120 3.805214 4.516003 4.508714 4.767341 0.000000 3.284667 2.746678 2.809478 3.806382 3.426217 3.032153 3.998231 3.606267 4.563320 4.534876 4.933306 5.421847 5.545387 1.568807 0.000000 3.306563 2.701648 3.363510 3.224593 4.056191 4.271280 4.468200 2.909970 5.053560 4.779575 5.474210 5.292010 6.106752 1.563606 2.223056 0.000000 4.047746 2.759356 4.147804 4.467542 3.395367 3.420570 3.372388 3.050579 4.800772 5.170106 5.917866 5.854728 5.680069 1.544490 2.161899 2.157613 0.000000 3.883165 3.525899 3.473354 3.978652 4.624015 4.459305 5.163479 4.104297 5.664557 5.360049 5.805401 6.069619 6.716772 2.196681 1.560434 1.557792 2.627733 0.000000 4.567501 3.599864 4.281966 5.078030 4.071300 3.669634 4.253475 4.226799 5.454764 5.736586 6.253292 6.589450 6.339239 2.234263 1.563369 2.718768 1.541782 2.199930 0.000000 3.301239 3.113693 2.552023 3.976257 3.483639 2.837911 4.218095 4.138308 4.425441 4.349680 4.511754 5.344947 5.346831 2.378800 1.097806 3.185049 3.133124 2.374549 2.369921 0.000000 4.585259 3.568105 4.668362 4.657071 4.619120 4.752879 4.702598 3.649705 5.874842 5.934376 6.691901 6.483500 6.839727 2.235360 2.727259 1.562717 1.543357 2.203244 2.236434 3.825037 0.000000 3.322898 3.026139 3.547994 2.882587 4.530954 4.928807 4.986177 2.971559 5.285217 4.782275 5.508560 5.086061 6.340887 2.363157 3.179839 1.097881 3.126105 2.373783 3.816604 4.013741 2.372349 0.000000 5.016206 4.226996 4.745793 5.208237 5.123579 4.919475 5.367109 4.660354 6.406337 6.409618 6.962754 7.131808 7.387557 2.717363 2.217557 2.212167 2.155854 1.559625 1.563899 3.176819 1.564232 3.177083 0.000000 4.317270 4.305512 3.745062 4.267266 5.439943 5.234693 6.093939 4.907420 6.322160 5.803326 6.105223 6.482684 7.388703 3.151189 2.364004 2.361507 3.723208 1.095480 3.153505 2.826704 3.155212 2.826548 2.361980 0.000000 5.390847 4.407503 5.036759 6.015627 4.561589 3.965755 4.638042 5.082674 5.970129 6.415831 6.855099 7.336993 6.748252 3.194262 2.372657 3.815394 2.373527 3.163216 1.096631 2.826695 3.195187 4.913232 2.375404 3.988311 0.000000 5.417396 4.360891 5.620388 5.366326 5.421196 5.671471 5.363630 4.201215 6.649731 6.731806 7.563861 7.164705 7.578046 3.195667 3.823655 2.374420 2.376599 3.166058 3.195849 4.921431 1.096400 2.834323 2.375298 3.988965 4.028285 0.000000 6.070366 5.324001 5.737361 6.214698 6.193436 5.930071 6.400854 5.733773 7.490579 7.481564 7.996691 8.205939 8.463723 3.814589 3.174323 3.170456 3.127390 2.369984 2.370579 4.004249 2.370978 4.008818 1.097287 2.818524 2.831290 2.831278 0.000000 2.3033722 0.5713058 0.5405337 Grimme-D2 -0.0204041466 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= 265 265 265 265 265 MxSgAt= 27 MxSgA2= 27. 0 forward 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9934,1.1493,.1098;-1.5486,-.1356,-.604;-1.3739,1.3834,.9919;-1.9647,2.0159,-.5637;-2.0391,-1.3519,.1137;-1.7808,-1.4049,1.1837;-1.8336,-2.29,-.4098;-1.3766,-.1661,-1.6797;-3.2547,-.6398,-.2948;-3.432,.6856,.4103;-3.6896,.6058,1.4819;-4.1889,1.3189,-.0713;-3.9168,-1.0181,-1.0758;.4541,-.1032,-.2473;.9865,-.0761,1.2058;1.3035,1.0844,-.7654;1.4254,-1.0692,-.6606;1.9121,1.0784,.6803;2.0534,-1.1206,.7593;.4075,-.0399,2.1382;2.3687,.0386,-1.2097;.95,1.9781,-1.2963;2.969,.0421,.2397;2.128,1.9877,1.2509;2.4093,-2.003,1.3063;2.96,.0215,-2.1343;4.041,.1177,.4554; 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9934,1.1493,.1098;-1.5486,-.1356,-.604;-1.3739,1.3834,.9919;-1.9647,2.0159,-.5637;-2.0391,-1.3519,.1137;-1.7808,-1.4049,1.1837;-1.8336,-2.29,-.4098;-1.3766,-.1661,-1.6797;-3.2547,-.6398,-.2948;-3.432,.6856,.4103;-3.6896,.6058,1.4819;-4.1889,1.3189,-.0713;-3.9168,-1.0181,-1.0758;.4541,-.1032,-.2473;.9865,-.0761,1.2058;1.3035,1.0844,-.7654;1.4254,-1.0692,-.6606;1.9121,1.0784,.6803;2.0534,-1.1206,.7593;.4075,-.0399,2.1382;2.3687,.0386,-1.2097;.95,1.9781,-1.2963;2.969,.0421,.2397;2.128,1.9877,1.2509;2.4093,-2.003,1.3063;2.96,.0215,-2.1342;4.041,.1176,.4554; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204101972 1 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0355,1.1648,.1204;-1.624,-.1235,-.6007;-1.4117,1.3991,1.0001;-2.0082,2.0304,-.5545;-2.0789,-1.3406,.1275;-1.8191,-1.3946,1.1967;-1.8745,-2.2764,-.3999;-1.3943,-.154,-1.6657;-3.2832,-.6195,-.2921;-3.474,.7013,.4219;-3.7358,.6205,1.4923;-4.2296,1.3336,-.063;-3.9529,-1.0047,-1.0643;.4327,-.092,-.2359;.9442,-.0634,1.2179;1.2616,1.1006,-.7591;1.3809,-1.0516,-.6498;1.8691,1.0916,.6885;2.0103,-1.1062,.7705;.3644,-.0216,2.1492;2.3259,.0549,-1.2018;.9066,1.9965,-1.2852;2.9253,.0564,.2485;2.0813,2.0015,1.2588;2.3676,-1.9902,1.3147;2.9177,.0346,-2.1263;3.9969,.1321,.4641; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204170861 2 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0353,1.1656,.1217;-1.6567,-.1258,-.6067;-1.4073,1.3994,.999;-2.0093,2.0305,-.5542;-2.0759,-1.3441,.1324;-1.816,-1.399,1.2008;-1.8729,-2.2775,-.3991;-1.3711,-.1572,-1.6583;-3.2706,-.6137,-.2989;-3.4741,.7021,.4243;-3.7394,.6202,1.4934;-4.2283,1.3336,-.0636;-3.9479,-1.0063,-1.0613;.4543,-.0956,-.2338;.9439,-.0655,1.2212;1.262,1.1024,-.7624;1.3786,-1.0483,-.648;1.8682,1.09,.6874;2.0091,-1.1065,.7729;.363,-.0177,2.1511;2.3252,.0569,-1.2034;.9049,2.0003,-1.2831;2.9237,.0559,.2479;2.0761,2.0006,1.2573;2.3678,-1.9922,1.3138;2.9174,.0329,-2.1278;3.9948,.1319,.4635; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204148845 3 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.035,1.1664,.1232;-1.6924,-.1277,-.6144;-1.4007,1.3959,.9964;-2.0103,2.0318,-.5527;-2.0716,-1.3487,.1391;-1.8135,-1.403,1.2068;-1.8706,-2.2798,-.3968;-1.3517,-.1646,-1.6498;-3.2592,-.6062,-.3079;-3.4748,.7029,.4274;-3.7432,.6179,1.495;-4.2281,1.3339,-.063;-3.9458,-1.0111,-1.0553;.4679,-.0935,-.2302;.9446,-.0663,1.224;1.2626,1.1043,-.764;1.3835,-1.0505,-.6484;1.8677,1.0895,.6871;2.0094,-1.1079,.7748;.359,-.0169,2.1506;2.3257,.0577,-1.2052;.9009,2.0012,-1.2824;2.9226,.0553,.2473;2.0751,2.0002,1.2568;2.3687,-1.9938,1.314;2.9181,.0323,-2.129;3.9934,.1317,.4631; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204081553 4 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0349,1.167,.1244;-1.7284,-.1297,-.6233;-1.3944,1.3898,.9942;-2.0108,2.0339,-.5498;-2.0681,-1.3527,.146;-1.8118,-1.4032,1.213;-1.868,-2.2821,-.3929;-1.3437,-.1714,-1.6414;-3.2488,-.599,-.3173;-3.4761,.7035,.4308;-3.7458,.6141,1.4969;-4.2289,1.3346,-.0606;-3.9459,-1.0155,-1.049;.4824,-.0932,-.2274;.9458,-.0671,1.2269;1.2638,1.106,-.7656;1.3877,-1.0514,-.6481;1.8678,1.0892,.687;2.0101,-1.1091,.777;.3555,-.0169,2.1499;2.3267,.0589,-1.207;.8974,2.0015,-1.2822;2.9218,.0548,.2468;2.0762,1.9997,1.2566;2.3702,-1.9951,1.3152;2.9197,.0323,-2.1301;3.9925,.1317,.4627; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203978158 5 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0352,1.1672,.1253;-1.7645,-.1312,-.6338;-1.3858,1.3792,.9907;-2.0116,2.0376,-.5447;-2.0653,-1.3557,.1531;-1.8097,-1.3997,1.22;-1.8646,-2.285,-.3857;-1.3324,-.1802,-1.6343;-3.2413,-.5922,-.3265;-3.4782,.704,.4347;-3.7492,.6083,1.4997;-4.2306,1.3362,-.0559;-3.9472,-1.0212,-1.042;.4956,-.0926,-.2247;.9477,-.0679,1.2298;1.2658,1.1079,-.7669;1.3935,-1.053,-.6481;1.8687,1.0891,.6872;2.0117,-1.1105,.7794;.3519,-.0165,2.1492;2.3285,.0601,-1.2087;.8934,2.0021,-1.2813;2.9215,.0543,.2464;2.0777,1.9995,1.2565;2.3727,-1.9968,1.3166;2.922,.0324,-2.1315;3.9919,.1319,.4623; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203694014 6 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0368,1.1663,.1253;-1.7989,-.1319,-.6473;-1.3789,1.3624,.9873;-2.0121,2.0433,-.5364;-2.0648,-1.3564,.1599;-1.8099,-1.3855,1.2263;-1.8619,-2.2878,-.374;-1.3492,-.1868,-1.6339;-3.2393,-.5872,-.3348;-3.4815,.7039,.4394;-3.75,.6001,1.5036;-4.2346,1.3388,-.047;-3.955,-1.0269,-1.035;.5096,-.0931,-.2226;.951,-.0688,1.2329;1.269,1.1095,-.768;1.4009,-1.0544,-.6476;1.8709,1.0892,.6877;2.0149,-1.1118,.7825;.3501,-.0182,2.1484;2.3319,.0617,-1.2103;.8911,2.0012,-1.2817;2.9225,.054,.2463;2.0832,1.999,1.257;2.377,-1.9974,1.3195;2.9265,.0339,-2.1322;3.9928,.1325,.4625; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203388610 7 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0403,1.1636,.1229;-1.826,-.1306,-.6631;-1.3659,1.3326,.979;-2.0164,2.0542,-.521;-2.0679,-1.3518,.1641;-1.8098,-1.3606,1.2322;-1.8589,-2.2915,-.3531;-1.3302,-.2014,-1.6381;-3.2495,-.5854,-.3392;-3.4871,.7029,.445;-3.7531,.588,1.5095;-4.241,1.3444,-.0319;-3.9715,-1.0395,-1.022;.5198,-.0935,-.2208;.9559,-.0698,1.2354;1.2737,1.1109,-.7683;1.4111,-1.0562,-.6474;1.8745,1.0892,.6886;2.0204,-1.1132,.7854;.3483,-.0171,2.1471;2.3376,.0634,-1.2116;.8877,2.002,-1.2784;2.9254,.0539,.2465;2.0871,1.9987,1.2576;2.3847,-1.9991,1.3216;2.9334,.0349,-2.1332;3.9951,.1335,.4628; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0202674881 8 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0459,1.1595,.1201;-1.8442,-.1304,-.6777;-1.3693,1.3096,.9759;-2.0189,2.06,-.5098;-2.0747,-1.3447,.1652;-1.8146,-1.3258,1.2309;-1.8641,-2.2917,-.3369;-1.3944,-.1969,-1.6563;-3.261,-.5863,-.3399;-3.4922,.7011,.4498;-3.7465,.5811,1.5158;-4.2493,1.3472,-.0161;-3.9953,-1.0443,-1.0103;.5292,-.0962,-.2212;.9615,-.0711,1.2368;1.2791,1.1106,-.7681;1.4197,-1.056,-.6458;1.8792,1.0894,.6897;2.0272,-1.1131,.7881;.3545,-.0227,2.1478;2.3442,.065,-1.2111;.893,1.9986,-1.2809;2.9305,.0547,.2478;2.0979,1.9978,1.2594;2.3933,-1.9967,1.3259;2.9423,.0391,-2.1308;4.0007,.1357,.4647; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0201875690 9 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0539,1.1559,.1155;-1.8684,-.13,-.6908;-1.3709,1.2991,.9671;-2.0284,2.0604,-.5078;-2.0822,-1.3385,.1637;-1.8132,-1.3122,1.2265;-1.8746,-2.2897,-.3317;-1.3882,-.1992,-1.67;-3.2756,-.5858,-.3372;-3.4992,.6996,.4562;-3.7456,.5811,1.5239;-4.2567,1.3477,-.0059;-4.01,-1.0462,-1.001;.535,-.0981,-.2206;.969,-.0725,1.2377;1.2855,1.1097,-.7675;1.4307,-1.0564,-.6443;1.8849,1.0891,.6906;2.0362,-1.113,.7902;.3624,-.0238,2.1494;2.3526,.066,-1.2101;.8995,1.9981,-1.2805;2.9377,.056,.2493;2.0993,1.9982,1.26;2.4022,-1.9968,1.3276;2.95,.0399,-2.1301;4.0073,.138,.4664; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0200985558 10 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0635,1.1534,.1095;-1.885,-.1291,-.7027;-1.366,1.2833,.9529;-2.0431,2.0648,-.5043;-2.0915,-1.3325,.1611;-1.8111,-1.2984,1.2216;-1.8867,-2.2885,-.3263;-1.4092,-.205,-1.6786;-3.2914,-.5852,-.3352;-3.5076,.6992,.4623;-3.7495,.5762,1.5317;-4.2666,1.3514,.0083;-4.0444,-1.0656,-.9723;.5421,-.1006,-.2206;.9765,-.0744,1.2388;1.2924,1.1091,-.7669;1.4416,-1.0558,-.6426;1.8904,1.0884,.6916;2.0457,-1.1135,.7922;.3677,-.0236,2.1496;2.3616,.0673,-1.2093;.903,1.9983,-1.2769;2.9451,.0575,.251;2.1004,1.9984,1.2609;2.415,-1.9973,1.328;2.9608,.0402,-2.1285;4.0145,.1406,.4682; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0199979288 11 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0736,1.1522,.1037;-1.9072,-.1296,-.7128;-1.3732,1.2813,.9428;-2.0557,2.0644,-.5084;-2.1006,-1.3294,.1576;-1.8132,-1.2884,1.2151;-1.9001,-2.287,-.3278;-1.4345,-.2029,-1.6917;-3.3065,-.5862,-.3296;-3.5152,.6991,.468;-3.7462,.5776,1.539;-4.2773,1.3515,.0196;-4.0489,-1.053,-.973;.5497,-.1031,-.2206;.9841,-.0763,1.2394;1.2992,1.1076,-.7665;1.4521,-1.0552,-.6407;1.8963,1.0881,.6925;2.0557,-1.1131,.7938;.3764,-.0283,2.1504;2.3708,.0682,-1.2078;.911,1.9955,-1.2783;2.9533,.0594,.2529;2.1061,1.9982,1.2621;2.4259,-1.9956,1.3301;2.9707,.0426,-2.1261;4.0225,.1441,.4708; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0198881732 12 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0851,1.1518,.0969;-1.9244,-.1288,-.7207;-1.3776,1.28,.93;-2.0728,2.0642,-.5147;-2.1111,-1.3271,.1532;-1.8142,-1.2831,1.208;-1.9154,-2.2865,-.3309;-1.4568,-.2031,-1.7027;-3.32,-.5845,-.3272;-3.5236,.699,.4742;-3.7443,.5775,1.5479;-4.29,1.3516,.0334;-4.0877,-1.0687,-.9454;.5548,-.1055,-.2207;.9922,-.0785,1.24;1.3063,1.106,-.7659;1.4633,-1.055,-.6389;1.9023,1.0878,.6935;2.0662,-1.1128,.7955;.3854,-.0323,2.1517;2.3803,.069,-1.2063;.9186,1.9932,-1.2793;2.9618,.0614,.2549;2.1104,1.9981,1.2632;2.4386,-1.9943,1.3321;2.9816,.0446,-2.1239;4.0307,.1483,.4734; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0197914619 13 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0961,1.1519,.0898;-1.9414,-.1287,-.7301;-1.3759,1.2744,.9158;-2.0894,2.0676,-.5184;-2.1212,-1.3246,.149;-1.815,-1.2782,1.2017;-1.9281,-2.2862,-.3322;-1.4777,-.2069,-1.713;-3.3382,-.5861,-.3204;-3.5321,.6998,.4803;-3.745,.5762,1.5553;-4.3016,1.3536,.0466;-4.0957,-1.063,-.941;.5629,-.1083,-.2212;.9997,-.0806,1.2407;1.3135,1.105,-.7656;1.4744,-1.054,-.6372;1.9079,1.0871,.6944;2.0763,-1.113,.7972;.3904,-.0333,2.1512;2.39,.0702,-1.2052;.9227,1.9927,-1.277;2.9697,.0632,.2569;2.1122,1.9982,1.2642;2.4506,-1.9946,1.3326;2.9924,.045,-2.1221;4.0381,.1514,.4759; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0196731642 14 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.108,1.1523,.0834;-1.963,-.1293,-.7358;-1.3869,1.2832,.9025;-2.1079,2.0639,-.5293;-2.132,-1.3245,.145;-1.819,-1.2773,1.1946;-1.9454,-2.2852,-.3392;-1.5019,-.2047,-1.7217;-3.3482,-.5832,-.3188;-3.54,.6998,.4865;-3.7416,.5772,1.5637;-4.3141,1.353,.0601;-4.1238,-1.0676,-.9231;.5689,-.111,-.2212;1.0077,-.0827,1.2408;1.3204,1.103,-.7652;1.4855,-1.0538,-.6354;1.9138,1.0868,.6952;2.0869,-1.1124,.7987;.4003,-.0378,2.152;2.3996,.0708,-1.2035;.9319,1.9898,-1.2783;2.9785,.0655,.259;2.116,1.9983,1.2652;2.4631,-1.9928,1.3343;3.0033,.0472,-2.1193;4.0469,.156,.4789; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0195752661 15 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1199,1.1533,.0755;-1.9744,-.128,-.7437;-1.3853,1.281,.8881;-2.1266,2.0664,-.5364;-2.1432,-1.322,.1398;-1.8208,-1.2744,1.1878;-1.9594,-2.2852,-.3423;-1.5211,-.2072,-1.7322;-3.3685,-.5857,-.311;-3.5483,.7004,.4925;-3.7398,.5763,1.5716;-4.3267,1.3539,.0744;-4.1407,-1.0668,-.9129;.5756,-.1137,-.2221;1.015,-.085,1.2413;1.3279,1.102,-.7649;1.4968,-1.0531,-.634;1.9193,1.0863,.6963;2.097,-1.1125,.8003;.4059,-.0412,2.152;2.4096,.0721,-1.2023;.9371,1.9882,-1.2784;2.9863,.0674,.2611;2.1195,1.9981,1.2664;2.475,-1.9922,1.336;3.0145,.0491,-2.1174;4.0541,.1598,.4818; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0194623126 16 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1316,1.1537,.0693;-1.9982,-.1297,-.7495;-1.392,1.2853,.8739;-2.1458,2.065,-.545;-2.1541,-1.3224,.137;-1.826,-1.2738,1.182;-1.9757,-2.285,-.3473;-1.5447,-.2086,-1.7383;-3.377,-.5818,-.3106;-3.5562,.7007,.4992;-3.7369,.575,1.5797;-4.3393,1.3544,.0899;-4.1601,-1.0664,-.9012;.5826,-.1167,-.2225;1.0226,-.0871,1.2412;1.3347,1.1001,-.7648;1.508,-1.0526,-.6322;1.9247,1.0859,.6969;2.1075,-1.112,.8018;.4137,-.0438,2.1518;2.4194,.0729,-1.2007;.9443,1.9863,-1.278;2.9949,.0697,.2633;2.1213,1.9984,1.2673;2.4878,-1.9912,1.3367;3.026,.0502,-2.1146;4.0624,.1643,.4851; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0193582572 17 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1435,1.155,.0618;-2.0095,-.1278,-.7558;-1.3983,1.2911,.8609;-2.1632,2.0642,-.5547;-2.1658,-1.3205,.1315;-1.8295,-1.2725,1.175;-1.9903,-2.2842,-.3523;-1.5653,-.2079,-1.749;-3.3975,-.5848,-.3026;-3.5639,.7011,.5043;-3.7342,.5755,1.5866;-4.3503,1.3546,.1022;-4.1813,-1.0674,-.8898;.5902,-.1193,-.2234;1.0299,-.0896,1.2415;1.3421,1.0989,-.7646;1.5196,-1.0524,-.6311;1.9301,1.0855,.698;2.1175,-1.112,.8033;.4198,-.0482,2.1515;2.4294,.0741,-1.1994;.9507,1.9839,-1.2792;3.0027,.0718,.2656;2.1247,1.9983,1.2685;2.4988,-1.9902,1.3387;3.0369,.0526,-2.1126;4.0697,.1683,.4883; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0192511805 18 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1556,1.1553,.0556;-2.0322,-.1295,-.7623;-1.3986,1.2887,.8467;-2.1826,2.0653,-.5606;-2.1771,-1.3206,.129;-1.8343,-1.2706,1.1696;-2.0057,-2.2845,-.3555;-1.5887,-.2112,-1.7553;-3.4068,-.5807,-.3018;-3.5723,.7017,.5114;-3.7328,.5742,1.595;-4.3631,1.3555,.1174;-4.198,-1.0656,-.8798;.5969,-.1225,-.2241;1.0374,-.0916,1.2413;1.349,1.0971,-.7645;1.5313,-1.0523,-.6297;1.9354,1.0853,.6987;2.1281,-1.1114,.8048;.4268,-.0511,2.1509;2.4395,.075,-1.1977;.9569,1.9818,-1.2791;3.0114,.0744,.2679;2.1266,1.9987,1.2693;2.5112,-1.989,1.3401;3.0484,.0543,-2.1101;4.0779,.1732,.4919; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0191426875 19 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1672,1.1564,.0492;-2.0465,-.128,-.7676;-1.4102,1.2953,.8352;-2.1983,2.0644,-.5687;-2.1892,-1.319,.124;-1.8393,-1.27,1.1626;-2.0208,-2.2836,-.3606;-1.6098,-.2102,-1.7644;-3.4259,-.5831,-.2949;-3.58,.7023,.5158;-3.731,.575,1.6007;-4.3737,1.3564,.1288;-4.2193,-1.0668,-.869;.6057,-.1257,-.2252;1.0447,-.0941,1.2413;1.3565,1.0957,-.7646;1.5432,-1.0519,-.6285;1.9406,1.0849,.6995;2.1384,-1.1113,.8063;.4327,-.0548,2.1501;2.4497,.0763,-1.1964;.9632,1.9795,-1.2799;3.0193,.0767,.2702;2.1291,1.9988,1.2703;2.523,-1.9881,1.3416;3.0599,.0563,-2.1079;4.0853,.1776,.4952; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190360982 20 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1801,1.1567,.0432;-2.0661,-.1291,-.7739;-1.4095,1.2932,.8214;-2.2177,2.0647,-.5749;-2.2013,-1.3188,.121;-1.8443,-1.2677,1.1572;-2.0368,-2.2839,-.3637;-1.6326,-.2127,-1.7713;-3.4374,-.5798,-.2928;-3.5892,.7031,.5227;-3.731,.5744,1.6086;-4.386,1.3573,.1425;-4.2367,-1.0647,-.8591;.6117,-.1289,-.2264;1.0523,-.0963,1.2407;1.3636,1.0936,-.7645;1.5558,-1.0524,-.6274;1.9459,1.0847,.7002;2.1494,-1.1106,.8077;.44,-.0586,2.1493;2.4604,.0773,-1.1946;.97,1.9768,-1.2806;3.0282,.0795,.2727;2.1309,1.9992,1.2711;2.5353,-1.9865,1.3435;3.0718,.0586,-2.1053;4.0936,.183,.4993; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0189253056 21 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1915,1.1575,.0378;-2.083,-.1283,-.7782;-1.4218,1.2981,.8114;-2.2335,2.0645,-.5814;-2.2138,-1.3178,.1169;-1.851,-1.2684,1.1507;-2.0529,-2.283,-.3688;-1.6535,-.2121,-1.7782;-3.4548,-.5809,-.2876;-3.5972,.7039,.5267;-3.7304,.5751,1.6137;-4.3971,1.3587,.1535;-4.257,-1.0651,-.8492;.6215,-.1327,-.2276;1.0598,-.099,1.2407;1.3712,1.0922,-.7651;1.5679,-1.0515,-.626;1.9509,1.0843,.7007;2.16,-1.1105,.8094;.4457,-.0624,2.1482;2.471,.0786,-1.1935;.976,1.9744,-1.2817;3.0361,.0821,.275;2.1328,1.9993,1.2719;2.5479,-1.9855,1.3449;3.084,.0604,-2.1029;4.101,.1879,.5028; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188191434 22 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2048,1.1579,.0322;-2.1003,-.1287,-.7841;-1.4231,1.2972,.7984;-2.2522,2.0643,-.5874;-2.2267,-1.3173,.1139;-1.8565,-1.265,1.1458;-2.0694,-2.2836,-.3711;-1.6771,-.2141,-1.7861;-3.4679,-.5784,-.2844;-3.6067,.7048,.5331;-3.7312,.5746,1.6209;-4.4092,1.3596,.1664;-4.2747,-1.063,-.8397;.627,-.136,-.2294;1.0671,-.1014,1.2395;1.3784,1.0898,-.765;1.5812,-1.0526,-.6254;1.956,1.0842,.7014;2.1712,-1.1096,.8105;.4528,-.0668,2.147;2.4822,.0796,-1.1914;.9831,1.9712,-1.2828;3.0452,.0852,.2779;2.1341,1.9999,1.2727;2.5606,-1.9835,1.3469;3.0967,.0633,-2.0999;4.1094,.1941,.5074; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0187087562 23 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.216,1.1587,.0276;-2.1186,-.1286,-.7878;-1.4339,1.3014,.7892;-2.268,2.064,-.5934;-2.2394,-1.3169,.1101;-1.8647,-1.2682,1.1393;-2.0862,-2.2826,-.377;-1.6979,-.2136,-1.7914;-3.4841,-.5785,-.2802;-3.6149,.706,.537;-3.7319,.5762,1.6256;-4.4198,1.3616,.1764;-4.2947,-1.0626,-.8304;.6376,-.1402,-.2308;1.0745,-.1042,1.2394;1.386,1.0883,-.7661;1.5935,-1.0514,-.6238;1.9606,1.0839,.7017;2.1818,-1.1094,.8124;.4582,-.0707,2.1455;2.4929,.0811,-1.1905;.9889,1.9687,-1.2843;3.053,.088,.2801;2.1352,2.0001,1.2731;2.5733,-1.9824,1.3485;3.1092,.0651,-2.0976;4.1165,.1994,.5111; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0186048394 24 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2293,1.1591,.0222;-2.1342,-.1285,-.7929;-1.438,1.3005,.7773;-2.2859,2.0642,-.5985;-2.2527,-1.3161,.1075;-1.8703,-1.263,1.1353;-2.1032,-2.2836,-.3778;-1.7218,-.2155,-1.7996;-3.4978,-.5763,-.2767;-3.6245,.7069,.5429;-3.7325,.575,1.6325;-4.4324,1.3628,.1895;-4.3118,-1.0603,-.8216;.6427,-.1438,-.2331;1.0815,-.1067,1.2378;1.3931,1.0857,-.7661;1.6073,-1.0529,-.6237;1.9653,1.0838,.7024;2.1933,-1.1084,.8133;.4649,-.0756,2.1437;2.5044,.0822,-1.1882;.9959,1.9652,-1.2858;3.062,.0915,.2832;2.1358,2.0006,1.274;2.5866,-1.98,1.3505;3.1227,.0683,-2.0942;4.1248,.2063,.5163; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184981876 25 forward 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2398,1.1597,.0184;-2.1535,-.1289,-.7967;-1.4453,1.3038,.7683;-2.301,2.0633,-.6042;-2.2653,-1.3162,.1039;-1.8794,-1.2683,1.1286;-2.1203,-2.2825,-.3844;-1.7422,-.2153,-1.804;-3.5134,-.5759,-.2726;-3.6325,.7085,.5468;-3.7353,.5785,1.6364;-4.4409,1.365,.1972;-4.3322,-1.0595,-.8116;.6541,-.1482,-.2348;1.0886,-.1097,1.2375;1.4005,1.0842,-.7675;1.6196,-1.0515,-.622;1.9694,1.0834,.7025;2.2037,-1.1082,.8153;.4696,-.0798,2.1419;2.5151,.0838,-1.1874;1.0015,1.9625,-1.2877;3.0694,.0944,.2855;2.1361,2.0009,1.2743;2.5989,-1.9788,1.3522;3.1353,.0704,-2.0918;4.1314,.212,.5204; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203977020 1 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0355,1.1631,.1175;-1.5575,-.1185,-.5889;-1.4204,1.397,1.0021;-2.0056,2.0307,-.5545;-2.0837,-1.3339,.1182;-1.8269,-1.3859,1.1892;-1.877,-2.2743,-.4012;-1.4434,-.1491,-1.6754;-3.3106,-.6307,-.2791;-3.4743,.6993,.4171;-3.7277,.6203,1.49;-4.2326,1.3334,-.0611;-3.9651,-1.0022,-1.0689;.3912,-.0851,-.2403;.9445,-.0596,1.2121;1.261,1.0975,-.7532;1.3855,-1.0576,-.653;1.8707,1.0944,.6904;2.0123,-1.1057,.7665;.3662,-.029,2.1456;2.3272,.0515,-1.1992;.9091,1.989,-1.289;2.9283,.057,.2494;2.0904,2.003,1.2614;2.3667,-1.9866,1.3163;2.9179,.0376,-2.1238;4.0007,.1324,.465; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203927917 2 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0352,1.1621,.116;-1.5239,-.1158,-.5827;-1.425,1.3963,1.0034;-2.0042,2.031,-.5545;-2.0856,-1.3302,.1134;-1.8317,-1.3818,1.1855;-1.8781,-2.2732,-.4018;-1.4665,-.1467,-1.677;-3.3249,-.6363,-.2727;-3.4745,.6981,.4145;-3.7232,.6203,1.4887;-4.2342,1.3335,-.0601;-3.9719,-1.0012,-1.0706;.3713,-.0821,-.2428;.9445,-.0579,1.2094;1.2606,1.096,-.7506;1.3873,-1.06,-.6543;1.8715,1.0956,.6912;2.0131,-1.1053,.7647;.3672,-.0325,2.1438;2.3277,.05,-1.1979;.9104,1.9856,-1.2907;2.9297,.0573,.2499;2.0941,2.0036,1.2624;2.3658,-1.9851,1.317;2.9175,.0389,-2.1228;4.0025,.1326,.4655; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203897834 3 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0344,1.1608,.1145;-1.4899,-.113,-.5763;-1.4304,1.3965,1.0052;-2.0025,2.0313,-.5545;-2.0872,-1.326,.1084;-1.8374,-1.3786,1.1819;-1.8792,-2.272,-.4024;-1.4855,-.144,-1.674;-3.3394,-.6421,-.266;-3.4746,.6967,.4117;-3.7181,.6204,1.4873;-4.2356,1.3337,-.059;-3.9792,-1.0004,-1.0719;.352,-.0796,-.2455;.9442,-.0563,1.2067;1.2598,1.0945,-.7481;1.3885,-1.0621,-.6555;1.8721,1.0966,.6919;2.0138,-1.1048,.7628;.3687,-.0358,2.1423;2.328,.0485,-1.1965;.9122,1.9824,-1.2922;2.9312,.0576,.2503;2.097,2.004,1.2633;2.3643,-1.9836,1.3176;2.9165,.0403,-2.1219;4.0041,.1328,.466; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203885561 4 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0332,1.1594,.1129;-1.456,-.1101,-.5694;-1.4366,1.3982,1.0077;-2.0006,2.0313,-.5545;-2.0884,-1.3212,.1029;-1.844,-1.3763,1.1782;-1.8804,-2.2704,-.403;-1.4992,-.1405,-1.6681;-3.3539,-.6482,-.259;-3.4746,.6952,.4087;-3.7127,.6209,1.4857;-4.2367,1.334,-.0579;-3.9868,-.9995,-1.0732;.333,-.0774,-.2484;.9435,-.0548,1.2037;1.2587,1.0928,-.7457;1.3891,-1.0638,-.6567;1.8727,1.0974,.6925;2.0143,-1.104,.7607;.3706,-.039,2.141;2.3281,.0471,-1.1948;.9145,1.9796,-1.2938;2.9327,.0579,.2508;2.0993,2.0045,1.2639;2.3621,-1.9822,1.3181;2.9149,.0417,-2.1213;4.0058,.133,.4666; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203897841 5 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0313,1.1579,.1113;-1.4223,-.1073,-.5621;-1.4437,1.4013,1.0109;-1.9984,2.031,-.5548;-2.0893,-1.3157,.0972;-1.8513,-1.3748,1.1743;-1.8816,-2.2683,-.4039;-1.5067,-.1362,-1.6598;-3.3683,-.6546,-.2517;-3.4745,.6935,.4053;-3.7068,.6218,1.4838;-4.2373,1.3346,-.0571;-3.9945,-.9985,-1.0744;.3146,-.0756,-.2514;.9425,-.0532,1.2004;1.257,1.091,-.7433;1.3889,-1.0654,-.6578;1.8732,1.0981,.6931;2.0146,-1.103,.7584;.3731,-.0421,2.1399;2.328,.0455,-1.1928;.9174,1.977,-1.2953;2.9345,.0583,.2513;2.1008,2.0049,1.2645;2.3592,-1.9807,1.3185;2.9125,.0431,-2.1208;4.0076,.1334,.4672; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203944053 6 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0287,1.1562,.1097;-1.3889,-.1044,-.5541;-1.452,1.4061,1.0147;-1.9958,2.0303,-.5555;-2.0898,-1.3097,.091;-1.8592,-1.3742,1.17;-1.8828,-2.2656,-.4053;-1.5073,-.1308,-1.6498;-3.3824,-.6616,-.2439;-3.474,.6916,.4015;-3.7005,.6231,1.4815;-4.2375,1.3352,-.0565;-4.0022,-.9973,-1.0754;.2968,-.0741,-.2543;.9411,-.0517,1.1967;1.2549,1.0889,-.7408;1.3879,-1.0666,-.6589;1.8736,1.0987,.6935;2.0146,-1.1018,.7558;.376,-.0451,2.1389;2.3276,.0439,-1.1906;.9209,1.9748,-1.2968;2.9363,.0587,.2519;2.1015,2.0055,1.2649;2.3554,-1.9791,1.3187;2.9092,.0446,-2.1203;4.0095,.1338,.468; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204036423 7 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0252,1.1543,.1082;-1.3561,-.1013,-.5455;-1.4613,1.4125,1.0192;-1.9926,2.029,-.5566;-2.09,-1.303,.0844;-1.8676,-1.3744,1.1651;-1.8839,-2.2619,-.4075;-1.5005,-.1243,-1.6388;-3.3963,-.6691,-.2356;-3.4732,.6895,.3972;-3.6936,.6251,1.4787;-4.2369,1.336,-.0566;-4.01,-.9961,-1.0758;.2802,-.0729,-.2569;.9392,-.0501,1.1925;1.2522,1.0865,-.7382;1.386,-1.0677,-.6602;1.8738,1.0992,.6939;2.0142,-1.1002,.7528;.3793,-.0481,2.1379;2.3267,.0422,-1.188;.925,1.9726,-1.2982;2.9383,.0592,.2526;2.1011,2.0061,1.2651;2.3505,-1.9774,1.3188;2.9049,.0462,-2.1199;4.0115,.1341,.4688; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204190946 8 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0207,1.1525,.1069;-1.3245,-.0979,-.5361;-1.4715,1.4207,1.0242;-1.9883,2.027,-.5586;-2.0896,-1.2957,.077;-1.8761,-1.3754,1.1595;-1.8844,-2.2571,-.4113;-1.4859,-.1163,-1.6273;-3.4103,-.6775,-.2264;-3.4718,.6871,.3922;-3.6861,.628,1.4753;-4.2353,1.3367,-.0577;-4.0182,-.9953,-1.0752;.2656,-.0718,-.2588;.9369,-.0485,1.1878;1.2488,1.0838,-.7357;1.383,-1.0687,-.6615;1.8737,1.0996,.6941;2.0132,-1.0983,.7495;.3827,-.0511,2.1365;2.3252,.0404,-1.185;.9294,1.9703,-1.2996;2.9405,.0598,.2534;2.0995,2.007,1.2652;2.3442,-1.9755,1.3185;2.8992,.0478,-2.1195;4.0136,.1345,.4698; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204428685 9 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0146,1.1507,.1056;-1.2951,-.094,-.526;-1.4826,1.4309,1.0297;-1.9824,2.024,-.5617;-2.0884,-1.2876,.0685;-1.8841,-1.3776,1.1525;-1.8837,-2.2504,-.4178;-1.4632,-.1063,-1.6159;-3.4244,-.687,-.2161;-3.4695,.6844,.3862;-3.6779,.6326,1.4708;-4.2323,1.3371,-.0607;-4.0277,-.9957,-1.0724;.2544,-.0709,-.2594;.9341,-.0469,1.1825;1.2446,1.0808,-.7329;1.3787,-1.0698,-.6631;1.8733,1.0999,.6943;2.0115,-1.096,.7455;.3857,-.0542,2.1346;2.3227,.0384,-1.1815;.9334,1.9676,-1.3012;2.9426,.0605,.2542;2.096,2.0081,1.2652;2.336,-1.9734,1.318;2.8915,.0497,-2.1192;4.0158,.1346,.4706; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204770749 10 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0067,1.1493,.1044;-1.27,-.0891,-.5154;-1.4935,1.4429,1.0354;-1.9737,2.0199,-.5664;-2.0861,-1.2792,.0584;-1.8896,-1.3817,1.143;-1.8807,-2.2412,-.4293;-1.4339,-.0932,-1.6056;-3.4385,-.6981,-.2039;-3.4658,.6815,.3787;-3.6692,.6401,1.4648;-4.2269,1.3369,-.0673;-4.0403,-.9993,-1.0647;.2489,-.07,-.2574;.931,-.0452,1.1771;1.2396,1.0776,-.7301;1.3728,-1.0711,-.665;1.8723,1.1004,.6944;2.0086,-1.0934,.741;.3873,-.0576,2.1315;2.3187,.0363,-1.1778;.9355,1.9637,-1.3029;2.9445,.0612,.2551;2.0905,2.0099,1.265;2.3255,-1.9711,1.3173;2.8814,.0518,-2.119;4.0179,.1342,.4712; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0205207909 11 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9971,1.149,.1033;-1.2522,-.0827,-.506;-1.5013,1.4545,1.0397;-1.9618,2.0163,-.5718;-2.0822,-1.2717,.0462;-1.8872,-1.3901,1.1297;-1.8739,-2.2292,-.4491;-1.4044,-.0768,-1.5987;-3.4509,-.7107,-.1896;-3.4601,.6792,.3695;-3.6626,.6531,1.4563;-4.218,1.3353,-.0808;-4.0588,-1.0107,-1.0464;.2497,-.0692,-.252;.9284,-.0436,1.1731;1.2343,1.0747,-.7272;1.3656,-1.073,-.6669;1.8709,1.1014,.6948;2.0044,-1.0913,.7366;.386,-.0608,2.1277;2.3129,.0341,-1.1747;.9324,1.9583,-1.3046;2.9451,.0618,.2556;2.0837,2.0124,1.2649;2.3141,-1.9689,1.3166;2.8695,.0541,-2.1193;4.0188,.1325,.4706; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0205672318 12 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9873,1.1507,.1024;-1.2412,-.0753,-.5009;-1.5023,1.4607,1.0418;-1.949,2.0168,-.5741;-2.0758,-1.2677,.0323;-1.8704,-1.4062,1.1123;-1.8651,-2.2172,-.478;-1.3791,-.061,-1.597;-3.4568,-.7221,-.1737;-3.453,.6787,.3594;-3.6638,.6731,1.4452;-4.2061,1.3312,-.1044;-4.0849,-1.036,-1.0099;.2504,-.0684,-.2448;.9272,-.0421,1.1731;1.2291,1.0729,-.7241;1.3578,-1.0749,-.6679;1.8693,1.103,.6958;1.9998,-1.0906,.7335;.3831,-.0625,2.1266;2.3055,.0322,-1.1734;.9226,1.9528,-1.3044;2.943,.0616,.2549;2.0798,2.015,1.2651;2.3066,-1.9678,1.3155;2.8586,.0555,-2.1199;4.0173,.1291,.4675; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0205902414 13 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9804,1.153,.1019;-1.2356,-.0689,-.5005;-1.5042,1.461,1.0473;-1.936,2.0213,-.5715;-2.0678,-1.2672,.0182;-1.8487,-1.4262,1.0933;-1.859,-2.2073,-.5109;-1.3673,-.046,-1.5995;-3.4553,-.7303,-.1578;-3.4468,.6806,.349;-3.6692,.6984,1.433;-4.196,1.3249,-.1336;-4.1222,-1.0731,-.9547;.2511,-.0674,-.2387;.9265,-.0413,1.1767;1.2247,1.0723,-.7212;1.3507,-1.0763,-.6674;1.8683,1.1039,.6973;1.9957,-1.0909,.7328;.3833,-.0636,2.1307;2.2982,.0311,-1.1738;.9129,1.9495,-1.3029;2.9393,.0605,.253;2.0814,2.0161,1.2654;2.3025,-1.9678,1.3151;2.8492,.0564,-2.1214;4.0144,.1254,.4626; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206109593 14 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9758,1.1548,.1027;-1.2314,-.0642,-.5031;-1.4981,1.4532,1.0483;-1.9281,2.028,-.5642;-2.0599,-1.2678,.006;-1.8221,-1.4474,1.0752;-1.8554,-2.1993,-.5403;-1.3462,-.0388,-1.6003;-3.4501,-.7351,-.1434;-3.4431,.6836,.3395;-3.6859,.7232,1.4188;-4.186,1.319,-.166;-4.1607,-1.1199,-.885;.2484,-.0654,-.2351;.9257,-.0405,1.1806;1.2215,1.0727,-.718;1.3449,-1.0767,-.6661;1.8678,1.1039,.6988;1.9924,-1.0919,.7328;.3832,-.0609,2.1351;2.2922,.0301,-1.1748;.9046,1.9499,-1.2972;2.9355,.0588,.2509;2.0837,2.0158,1.2662;2.3028,-1.9689,1.3134;2.8432,.0549,-2.1224;4.0112,.1214,.4575; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0205904171 15 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9731,1.155,.103;-1.2302,-.0599,-.5063;-1.5085,1.446,1.0624;-1.9133,2.0339,-.5559;-2.0523,-1.2683,-.0071;-1.8064,-1.4612,1.0565;-1.854,-2.1923,-.5677;-1.3773,-.0194,-1.6097;-3.4478,-.741,-.1287;-3.4405,.6872,.3296;-3.6933,.7522,1.4064;-4.1793,1.3117,-.196;-4.2021,-1.1574,-.8108;.2535,-.0645,-.2316;.925,-.0405,1.1844;1.2193,1.0734,-.7164;1.3406,-1.0771,-.6646;1.8682,1.1035,.7;1.9897,-1.092,.7339;.3855,-.0636,2.1401;2.2874,.03,-1.1751;.903,1.9497,-1.2968;2.9333,.0572,.2495;2.089,2.0146,1.2672;2.2984,-1.9692,1.3151;2.8352,.0559,-2.1246;4.0097,.1188,.4543; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206198788 16 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9711,1.1556,.1068;-1.2295,-.0572,-.5087;-1.4995,1.4321,1.0614;-1.9093,2.0407,-.543;-2.0495,-1.2696,-.0137;-1.781,-1.4865,1.0438;-1.8531,-2.1842,-.5925;-1.3177,-.0226,-1.599;-3.4417,-.7415,-.1192;-3.4409,.6895,.3216;-3.7204,.7744,1.3903;-4.1692,1.3056,-.2302;-4.229,-1.2015,-.7332;.245,-.0617,-.2327;.9248,-.0394,1.1851;1.2195,1.074,-.7138;1.3385,-1.0763,-.6638;1.8684,1.1034,.7012;1.9882,-1.0934,.7337;.384,-.0592,2.141;2.2855,.0289,-1.1758;.8987,1.9519,-1.2904;2.9315,.0557,.2486;2.0904,2.0139,1.2684;2.3003,-1.9705,1.3133;2.8343,.0531,-2.1246;4.008,.1148,.451; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206071499 17 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9695,1.1545,.1084;-1.2243,-.0542,-.5117;-1.503,1.419,1.0718;-1.9,2.0472,-.5304;-2.0418,-1.2701,-.0246;-1.7611,-1.4993,1.0256;-1.8571,-2.1794,-.6142;-1.3555,-.0079,-1.6149;-3.4402,-.7461,-.1046;-3.4411,.6939,.3121;-3.743,.8023,1.3739;-4.159,1.2998,-.2658;-4.249,-1.2293,-.6622;.2503,-.0604,-.2287;.9234,-.0394,1.1877;1.217,1.0755,-.7129;1.3341,-1.0767,-.6634;1.8687,1.1025,.702;1.9855,-1.0937,.7341;.3835,-.0569,2.1432;2.2817,.0291,-1.1757;.8977,1.9548,-1.287;2.9298,.0539,.2477;2.0916,2.0126,1.2695;2.2975,-1.9719,1.3121;2.8299,.052,-2.1251;4.0067,.112,.4493; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0205964091 18 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9685,1.1534,.1129;-1.2306,-.0504,-.5135;-1.5206,1.4087,1.0912;-1.884,2.0516,-.5169;-2.0388,-1.2713,-.0333;-1.7555,-1.5151,1.0111;-1.8575,-2.1713,-.6386;-1.3349,.0039,-1.6085;-3.4354,-.7489,-.0935;-3.4406,.6958,.3003;-3.75,.8277,1.3551;-4.1524,1.2891,-.2965;-4.2887,-1.2662,-.5685;.2501,-.0585,-.2295;.924,-.0387,1.1881;1.219,1.0757,-.7114;1.3323,-1.075,-.6623;1.8699,1.1025,.703;1.9836,-1.0941,.7344;.3857,-.0624,2.145;2.2804,.0285,-1.176;.9015,1.9529,-1.2904;2.9293,.0524,.2473;2.0973,2.0118,1.2706;2.2912,-1.9722,1.3147;2.8259,.0538,-2.1266;4.0068,.109,.4483; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206159178 19 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9674,1.1525,.1175;-1.2214,-.048,-.5156;-1.5104,1.3828,1.0903;-1.8777,2.0616,-.4956;-2.0337,-1.2724,-.0413;-1.7217,-1.539,.9958;-1.8604,-2.1658,-.6608;-1.3451,.0078,-1.6161;-3.4345,-.7523,-.0783;-3.4431,.7001,.2905;-3.7912,.8581,1.3344;-4.1388,1.282,-.3427;-4.2749,-1.284,-.5057;.2438,-.0561,-.2294;.9224,-.0378,1.1891;1.2181,1.0774,-.7103;1.3295,-1.0751,-.6625;1.8706,1.1018,.7037;1.9817,-1.0951,.7342;.3834,-.0551,2.1457;2.2791,.028,-1.176;.8991,1.9577,-1.2837;2.928,.0504,.247;2.0989,2.0102,1.2716;2.2929,-1.9738,1.3123;2.8271,.0503,-2.1256;4.0051,.1051,.4469; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0205993690 20 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9671,1.1504,.1216;-1.2283,-.0453,-.5189;-1.5221,1.3726,1.1072;-1.8704,2.0651,-.4808;-2.0314,-1.272,-.0464;-1.7167,-1.5437,.9818;-1.8655,-2.159,-.6745;-1.3412,.0181,-1.6152;-3.4276,-.7515,-.0722;-3.4431,.7013,.2811;-3.8042,.8716,1.3117;-4.1267,1.2751,-.3669;-4.3215,-1.3308,-.4054;.2518,-.0548,-.2286;.9217,-.0378,1.1895;1.2183,1.0781,-.7096;1.3278,-1.0751,-.6629;1.871,1.1012,.7044;1.9796,-1.0954,.7341;.3825,-.0548,2.1452;2.2777,.0281,-1.1758;.9006,1.9588,-1.2824;2.9274,.0492,.247;2.0982,2.0097,1.273;2.2882,-1.9748,1.3115;2.8244,.0506,-2.1256;4.005,.1027,.4473; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206077033 21 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9667,1.1493,.1272;-1.2264,-.042,-.5184;-1.5404,1.3531,1.1287;-1.852,2.0736,-.4602;-2.0272,-1.2728,-.0552;-1.7076,-1.5615,.9697;-1.8669,-2.1534,-.6965;-1.3362,.0296,-1.6147;-3.4325,-.7604,-.0545;-3.4446,.7052,.2678;-3.8251,.9064,1.2918;-4.1174,1.2645,-.4103;-4.3036,-1.3261,-.3523;.2477,-.0526,-.23;.9219,-.037,1.1889;1.2208,1.0789,-.7094;1.327,-1.0732,-.6628;1.8723,1.1011,.7048;1.9781,-1.096,.734;.3829,-.0582,2.1457;2.2781,.0278,-1.1761;.9054,1.9591,-1.2851;2.9273,.0475,.2471;2.1036,2.0082,1.274;2.2837,-1.9759,1.3129;2.8242,.0515,-2.1265;4.0049,.0992,.4472; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206005889 22 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.967,1.1471,.1336;-1.2216,-.0397,-.5198;-1.5375,1.3352,1.1267;-1.8475,2.0761,-.4415;-2.0268,-1.2737,-.0595;-1.6912,-1.5777,.9578;-1.8699,-2.147,-.7112;-1.3444,.0387,-1.6188;-3.4223,-.7554,-.0492;-3.4463,.7055,.2584;-3.8473,.9205,1.2662;-4.1043,1.2535,-.4403;-4.3317,-1.3677,-.2488;.2442,-.0512,-.2304;.9206,-.0369,1.189;1.2201,1.0797,-.7089;1.3245,-1.073,-.6632;1.8725,1.1006,.7053;1.9762,-1.0965,.7336;.3812,-.0566,2.1451;2.2772,.0276,-1.1756;.9063,1.9605,-1.2846;2.9266,.0462,.2473;2.1042,2.0075,1.2744;2.2816,-1.9767,1.3121;2.8241,.0507,-2.1258;4.0041,.0971,.4477; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206161707 23 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9663,1.1452,.1381;-1.2306,-.0364,-.5232;-1.5453,1.3151,1.1454;-1.8397,2.0841,-.4208;-2.0216,-1.2726,-.0664;-1.6761,-1.5838,.9432;-1.8747,-2.1414,-.7264;-1.3399,.0421,-1.6172;-3.429,-.7644,-.0318;-3.4469,.7102,.2458;-3.8748,.9433,1.2416;-4.0889,1.2488,-.4776;-4.3145,-1.3705,-.1954;.2531,-.0487,-.2303;.9198,-.0363,1.1892;1.2221,1.0816,-.7083;1.3242,-1.0735,-.6648;1.8738,1.1001,.7063;1.9741,-1.0974,.7331;.3793,-.0528,2.1443;2.2775,.0277,-1.1756;.9071,1.9638,-1.28;2.9261,.0445,.2478;2.1045,2.0067,1.2765;2.2794,-1.9783,1.3101;2.8252,.0496,-2.1249;4.0038,.0938,.4486; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206173761 24 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9669,1.1431,.1453;-1.2205,-.0343,-.5221;-1.5633,1.2952,1.1642;-1.8255,2.09,-.3984;-2.0214,-1.2739,-.0697;-1.6693,-1.5932,.9338;-1.878,-2.1374,-.7379;-1.3438,.0549,-1.6206;-3.4176,-.761,-.0251;-3.4493,.7094,.2344;-3.8936,.9652,1.2157;-4.0742,1.2354,-.5141;-4.3203,-1.392,-.1074;.2406,-.0475,-.2329;.9191,-.0361,1.1877;1.2226,1.0815,-.7081;1.3217,-1.0706,-.6642;1.8737,1.0993,.7062;1.9725,-1.0981,.7326;.3786,-.054,2.1437;2.2773,.0273,-1.1756;.9101,1.9649,-1.2807;2.9256,.043,.2478;2.107,2.0048,1.2773;2.2762,-1.9799,1.3096;2.8258,.0497,-2.1249;4.0032,.0902,.4488; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206191196 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. 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= 265 265 265 265 265 MxSgAt= 27 MxSgA2= 27. 25 reverse 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9678,1.1416,.1507;-1.2299,-.03,-.5242;-1.5636,1.2814,1.1626;-1.8208,2.0915,-.3815;-2.0165,-1.2721,-.0772;-1.6587,-1.6125,.9233;-1.8794,-2.1301,-.7553;-1.3446,.0651,-1.6185;-3.4245,-.7694,-.0081;-3.449,.7134,.2212;-3.9092,.9826,1.1891;-4.0628,1.2248,-.5442;-4.3148,-1.3989,-.0422;.2522,-.0448,-.2326;.9178,-.0359,1.1879;1.2248,1.0835,-.7081;1.3214,-1.0715,-.6663;1.875,1.099,.7074;1.9698,-1.0988,.7322;.3766,-.0555,2.1429;2.2779,.0276,-1.1752;.9144,1.9661,-1.2826;2.9252,.0411,.2488;2.1093,2.0039,1.2787;2.271,-1.981,1.3097;2.826,.0502,-2.1244;4.0028,.0874,.4504; 1 open 1 0 1 -502.793818311336 -502.836407577170 -0.042589265834 -502.890884444410 -0.054476867241 -502.895089702649 -0.004205258238 -502.897099194698 -0.002009492049 -502.897760935771 -0.000661741073 -502.898222945213 -0.000462009442 -502.898499708104 -0.000276762891 -502.898633256201 -0.000133548097 -502.898704994285 -0.000071738084 -502.898721966022 -0.000016971737 -502.898726752863 -0.000004786842 -502.898727225041 -0.000000472177 -502.898726844098 0.000000380942 -502.898729071806 -0.000002227708 -502.898729097672 -0.000000025866 -502.898729110002 -0.000000012329 -502.898729114695 -0.000000004693 -502.898729117099 -0.000000002404 -502.898729119461 -0.000000002362 -502.898729120631 -0.000000001170 -502.898729121191 -0.000000000560 -502.898729121883 -0.000000000692 -502.898729122323 -0.000000000440 -502.898729122505 -0.000000000181 -502.898729122513 -0.000000000009 -502.898729122518 -0.000000000004 -502.898729123 27 0.3647 4.970122420350e+02 -2.714190393001e+03 9.384499674242e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3647 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735268. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.51D-01 1.91D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 2.41D-02 5.43D-02. 78 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 1.17D-03 5.73D-03. 78 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 2.30D-05 6.54D-04. 78 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 2.55D-07 5.64D-05. 78 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 2.95D-09 4.62D-06. 78 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 3.11D-11 4.97D-07. 56 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 2.70D-13 4.01D-08. 15 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 2.05D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 617 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 219.802 -5.378 136.807 -6.040 1.513 133.022 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 C C H H C H H H C C H H H C C C C C C H C H C H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 1 1 1 1 0.04380 0.03541 -0.00051 -0.00061 0.00046 0.00321 -0.00028 0.00806 0.08450 -0.02376 0.00592 0.00097 -0.00470 0.18610 -0.02432 -0.02669 -0.20060 0.00159 0.01045 0.00164 0.01047 0.00150 -0.03596 -0.00035 -0.00089 -0.00069 -0.00463 24.61728 19.90132 -1.13860 -1.35586 0.25786 7.16692 -0.61801 18.01088 47.49703 -13.35790 13.22773 2.17769 -10.49707 104.60488 -13.67184 -15.00451 -112.75409 0.89653 5.87153 3.66154 5.88384 3.35107 -20.21447 -0.78546 -1.98425 -1.53427 -10.34924 8.78406 7.10129 -0.40628 -0.48380 0.09201 2.55734 -0.22052 6.42673 16.94812 -4.76643 4.71998 0.77705 -3.74561 37.32562 -4.87845 -5.35398 -40.23346 0.31990 2.09511 1.30653 2.09950 1.19575 -7.21302 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0.005780 0.042557 -0.003293 -0.018132 0.001445 0.013922 0.000491 0.000750 -0.000353 -0.005221 -0.000337 0.001904 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 0.013502 -0.008331 0.001505 0.002468 0.019215 -0.000139 -0.003894 0.003758 0.186478 -0.001866 -0.000397 -0.002828 0.019243 0.030579 -0.004524 -0.005589 -0.193491 0.002176 -0.024764 -0.000008 -0.040899 0.003036 -0.017103 0.000540 0.001395 -0.004586 -0.001139 0.001035 -0.059136 0.001173 0.000349 -0.012227 0.005354 0.000236 -0.001498 -0.261503 0.000373 -0.000758 -0.001312 0.013727 0.086007 0.000702 -0.005063 -0.122983 0.002208 -0.027661 0.003571 -0.010583 -0.002225 -0.010630 0.000441 -0.004776 0.004687 -0.001686 0.001493 -0.008988 0.001323 -0.001806 -0.017158 -0.001478 0.000771 -0.004380 -0.186980 0.002325 0.004176 0.001531 0.007071 -0.015743 -0.020641 -0.012738 -0.299085 -0.004197 -0.026227 -0.001049 -0.014187 -0.000358 -0.014966 -0.000298 0.003775 0.003698 -0.001082 -0.0355 -0.0388 0.9986 0.8359 -0.5488 0.0084 0.5477 0.8351 0.0519 -0.0135 -0.008 0.0215 -1.812 -1.076 2.888 -0.647 -0.384 1.03 -0.604 -0.359 0.963 1 C 13 0.9755 0.0352 0.2171 -0.2006 0.5473 0.8125 0.0902 0.8362 -0.541 -0.1889 0.0868 0.102 -25.347 11.653 13.694 -9.044 4.158 4.886 -8.455 3.887 4.568 2 C 13 -0.166 0.7725 -0.613 0.6878 -0.3548 -0.6333 0.7067 0.5267 0.4724 -0.0018 -0.001 0.0028 -0.96 -0.524 1.484 -0.343 -0.187 0.53 -0.32 -0.175 0.495 3 H 1 0.6291 -0.5288 -0.5698 0.6343 -0.0745 0.7695 0.4493 0.8455 -0.2886 -0.0031 -6.0E-4 0.0037 -1.66 -0.313 1.973 -0.592 -0.112 0.704 -0.554 -0.104 0.658 4 H 1 -0.1685 0.6354 0.7536 0.8165 -0.3384 0.4678 0.5522 0.6941 -0.4618 -0.0183 -0.0155 0.0338 -2.458 -2.082 4.54 -0.877 -0.743 1.62 -0.82 -0.694 1.514 5 C 13 0.7177 -0.2351 -0.6555 0.2822 0.9587 -0.0349 0.6366 -0.1599 0.7544 -0.005 -0.0013 0.0062 -2.656 -0.676 3.332 -0.948 -0.241 1.189 -0.886 -0.226 1.112 6 H 1 0.9017 0.3775 -0.2106 0.2214 0.0152 0.9751 -0.3713 0.9259 0.0699 -0.0046 -0.0021 0.0067 -2.456 -1.144 3.6 -0.876 -0.408 1.285 -0.819 -0.382 1.201 7 H 1 0.0323 0.2963 0.9546 0.879 -0.4629 0.114 0.4757 0.8354 -0.2754 -0.0083 -7.0E-4 0.009 -4.434 -0.355 4.789 -1.582 -0.127 1.709 -1.479 -0.118 1.597 8 H 1 0.7784 -0.3794 0.5002 0.0145 0.8073 0.5899 -0.6277 -0.4519 0.6339 -0.22 -0.2173 0.4373 -29.526 -29.154 58.68 -10.536 -10.403 20.939 -9.849 -9.725 19.574 9 C 13 0.9477 0.2972 -0.1163 -0.3103 0.7731 -0.5532 -0.0745 0.5604 0.8249 -0.0055 5.0E-4 0.005 -0.737 0.061 0.676 -0.263 0.022 0.241 -0.246 0.02 0.226 10 C 13 0.6181 -0.5348 0.5761 0.7798 0.5099 -0.3633 -0.0994 0.6738 0.7322 -0.003 -0.0026 0.0056 -1.617 -1.374 2.991 -0.577 -0.49 1.067 -0.539 -0.458 0.998 11 H 1 0.6798 0.0902 0.7278 -0.6522 -0.3795 0.6562 -0.3354 0.9208 0.1991 -0.0039 -0.0025 0.0064 -2.094 -1.319 3.413 -0.747 -0.47 1.218 -0.699 -0.44 1.138 12 H 1 -0.5685 0.8214 0.0453 -0.5863 -0.4432 0.6781 0.577 0.3589 0.7336 -0.0286 -0.0011 0.0297 -15.274 -0.566 15.84 -5.45 -0.202 5.652 -5.095 -0.189 5.284 13 H 1 -0.1431 0.8747 0.4631 -0.1439 -0.4813 0.8646 0.9792 0.0571 0.1947 -0.1783 -0.1275 0.3058 -23.926 -17.115 41.041 -8.538 -6.107 14.645 -7.981 -5.709 13.69 14 C 13 0.0556 0.7286 0.6827 -0.3227 -0.6339 0.7028 0.9449 -0.2594 0.1999 -0.0308 0.0095 0.0213 -4.131 1.273 2.858 -1.474 0.454 1.02 -1.378 0.425 0.953 15 C 13 0.1402 0.9277 0.346 0.2586 -0.3716 0.8916 0.9558 -0.0356 -0.292 -0.0304 0.0096 0.0208 -4.083 1.291 2.791 -1.457 0.461 0.996 -1.362 0.431 0.931 16 C 13 0.322 0.794 0.5157 -0.1106 -0.5094 0.8534 0.9403 -0.3318 -0.0762 -0.4947 0.237 0.2576 -66.382 31.809 34.573 -23.687 11.35 12.336 -22.143 10.61 11.532 17 C 13 -0.1376 0.8425 0.5209 -0.0599 -0.532 0.8446 0.9887 0.0851 0.1237 -0.0107 -8.0E-4 0.0115 -1.431 -0.108 1.539 -0.511 -0.039 0.549 -0.477 -0.036 0.513 18 C 13 0.4489 0.5391 0.7126 0.1594 0.7364 -0.6575 0.8792 -0.4088 -0.2446 -0.0554 0.0179 0.0375 -7.434 2.408 5.026 -2.653 0.859 1.793 -2.48 0.803 1.677 19 C 13 0.7967 -0.1716 -0.5796 0.2529 0.9655 0.0617 0.549 -0.1958 0.8126 -0.0038 -3.0E-4 0.0041 -2.013 -0.18 2.193 -0.718 -0.064 0.783 -0.672 -0.06 0.732 20 H 1 0.5386 0.806 0.2457 -0.0951 -0.2316 0.9681 0.8372 -0.5448 -0.0481 -0.0558 0.0184 0.0374 -7.489 2.463 5.025 -2.672 0.879 1.793 -2.498 0.822 1.676 21 C 13 -0.6672 0.6836 -0.296 0.2017 0.5483 0.8116 0.7171 0.4818 -0.5037 -0.0037 -3.0E-4 0.004 -1.973 -0.162 2.135 -0.704 -0.058 0.762 -0.658 -0.054 0.712 22 H 1 0.4595 0.7292 0.5071 -0.1363 -0.5063 0.8515 0.8776 -0.4604 -0.1333 -0.0304 0.0113 0.0191 -4.08 1.523 2.557 -1.456 0.543 0.912 -1.361 0.508 0.853 23 C 13 -0.2749 0.8496 0.4501 -0.0837 -0.4875 0.8691 0.9578 0.2012 0.2052 -0.0012 -2.0E-4 0.0014 -0.633 -0.122 0.755 -0.226 -0.044 0.269 -0.211 -0.041 0.252 24 H 1 0.3973 -0.3286 0.8569 0.445 0.8856 0.1332 0.8026 -0.3284 -0.498 -0.0089 0.0039 0.005 -4.739 2.091 2.649 -1.691 0.746 0.945 -1.581 0.697 0.884 25 H 1 0.6349 0.5119 -0.5787 0.3988 0.4244 0.8129 -0.6617 0.7469 -0.0654 -0.0088 0.0039 0.0049 -4.669 2.077 2.592 -1.666 0.741 0.925 -1.557 0.693 0.865 26 H 1 -2.31859161e-01 6.02036685e-01 2.28574156e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 6 6 6 1 6 1 6 1 1 1 1 0.000000763 0.000000250 -0.000000748 0.000000153 -0.000000073 0.000000347 0.000000210 0.000001184 -0.000001336 0.000000487 0.000000101 -0.000001706 -0.000000280 0.000000781 0.000001834 -0.000000336 0.000001474 0.000001250 -0.000000694 -0.000000167 0.000002247 -0.000000303 -0.000001297 0.000000524 -0.000000394 0.000000414 0.000000822 0.000000235 0.000001173 0.000000091 0.000000240 0.000002266 -0.000000271 0.000000178 0.000001036 -0.000000863 -0.000000445 -0.000000044 0.000001297 -0.000000320 -0.000000500 -0.000000154 -0.000000349 0.000000345 0.000000683 0.000000419 -0.000001609 -0.000001281 -0.000000387 -0.000000713 0.000000640 0.000000770 0.000000799 -0.000000816 -0.000000531 0.000000085 0.000000835 0.000000289 0.000001797 -0.000000227 -0.000000305 -0.000001729 0.000000492 0.000000355 -0.000001547 -0.000001819 0.000000456 -0.000000662 -0.000000503 0.000000560 0.000000029 -0.000002216 -0.000000374 0.000000307 0.000001817 -0.000000067 -0.000002894 -0.000000464 -0.000000330 -0.000000805 -0.000000475 0.000002894 0.000000968 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -502.780488370787 -502.826575571964 -0.046087201177 -502.888110424241 -0.061534852277 -502.893890736058 -0.005780311817 -502.896609566159 -0.002718830101 -502.898170363969 -0.001560797810 -502.899182830065 -0.001012466096 -502.899934520601 -0.000751690536 -502.900490149888 -0.000555629287 -502.900825750146 -0.000335600258 -502.900968506260 -0.000142756114 -502.901066178786 -0.000097672526 -502.901132743109 -0.000066564323 -502.901163249558 -0.000030506449 -502.901177055875 -0.000013806317 -502.901184414404 -0.000007358530 -502.901187307854 -0.000002893449 -502.901189159564 -0.000001851710 -502.901190841417 -0.000001681854 -502.901192067930 -0.000001226512 -502.901215159953 -0.000023092024 -502.901210677250 0.000004482704 -502.901212585481 -0.000001908231 -502.901212611509 -0.000000026028 -502.901212650228 -0.000000038719 -502.901212670550 -0.000000020321 -502.901212688015 -0.000000017465 -502.901212715546 -0.000000027531 -502.901212758811 -0.000000043265 -502.901212853594 -0.000000094783 -502.901213105542 -0.000000251948 -502.901213422436 -0.000000316895 -502.901213713715 -0.000000291279 -502.901213791658 -0.000000077943 -502.901213800952 -0.000000009294 -502.901213801523 -0.000000000571 -502.901213801547 -0.000000000024 -502.901213801547 -0.000000000000 -502.901213801552 -0.000000000005 -502.901213802 39 -0.0000 4.970277918889e+02 -2.714898837904e+03 9.387486060342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.767748731951 -502.818109362416 -0.050360630465 -502.887303230301 -0.069193867885 -502.895307356802 -0.008004126502 -502.898698053283 -0.003390696480 -502.901241513832 -0.002543460549 -502.902640112965 -0.001398599134 -502.903835464447 -0.001195351481 -502.904732793656 -0.000897329210 -502.905137419871 -0.000404626215 -502.905377077750 -0.000239657879 -502.905514506162 -0.000137428412 -502.905553464326 -0.000038958164 -502.905556444131 -0.000002979806 -502.905556739216 -0.000000295084 -502.905556279974 0.000000459242 -502.905555658689 0.000000621284 -502.905558831615 -0.000003172926 -502.905560833221 -0.000002001606 -502.905560850870 -0.000000017649 -502.905560855358 -0.000000004489 -502.905560856330 -0.000000000972 -502.905560856537 -0.000000000207 -502.905560856581 -0.000000000044 -502.905560856601 -0.000000000020 -502.905560856627 -0.000000000027 -502.905560856669 -0.000000000041 -502.905560856712 -0.000000000043 -502.905560856757 -0.000000000045 -502.905560856764 -0.000000000008 -502.905560856778 -0.000000000014 -502.905560856771 0.000000000006 -502.905560857 32 -0.0000 4.970966729092e+02 -2.715734367354e+03 9.391110296918e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.762765448257 -502.815721709272 -0.052956261015 -502.890014414494 -0.074292705222 -502.899045390974 -0.009030976480 -502.902851189999 -0.003805799025 -502.905635971378 -0.002784781379 -502.907230804153 -0.001594832774 -502.908630261605 -0.001399457452 -502.909565170314 -0.000934908709 -502.909903983828 -0.000338813514 -502.910095179638 -0.000191195809 -502.910167206575 -0.000072026938 -502.910174935369 -0.000007728793 -502.910175836389 -0.000000901020 -502.910175343917 0.000000492472 -502.910175019341 0.000000324576 -502.910175539757 -0.000000520416 -502.910160674503 0.000014865254 -502.910162802352 -0.000002127849 -502.910162822075 -0.000000019723 -502.910162825461 -0.000000003386 -502.910162826091 -0.000000000629 -502.910162826205 -0.000000000114 -502.910162826233 -0.000000000028 -502.910162826232 0.000000000001 -502.910162826234 -0.000000000002 -502.910162826250 -0.000000000016 -502.910162826254 -0.000000000004 -502.910162826259 -0.000000000005 -502.910162826265 -0.000000000007 -502.910162826265 0.000000000000 -502.910162826 31 -0.0000 4.971181397319e+02 -2.715614533944e+03 9.390247967445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.759546803086 -502.814733447114 -0.055186644028 -502.892836647074 -0.078103199960 -502.902786213145 -0.009949566071 -502.906916286757 -0.004130073612 -502.909818349627 -0.002902062870 -502.911652623635 -0.001834274008 -502.913202692244 -0.001550068609 -502.914094206601 -0.000891514357 -502.914352410193 -0.000258203591 -502.914475054057 -0.000122643864 -502.914504290777 -0.000029236719 -502.914507868550 -0.000003577773 -502.914508803266 -0.000000934717 -502.914508621183 0.000000182083 -502.914507906889 0.000000714293 -502.914493950340 0.000013956550 -502.914496069104 -0.000002118764 -502.914496088130 -0.000000019027 -502.914496091816 -0.000000003686 -502.914496092419 -0.000000000603 -502.914496092485 -0.000000000066 -502.914496092491 -0.000000000006 -502.914496092500 -0.000000000009 -502.914496092502 -0.000000000001 -502.914496092504 -0.000000000002 -502.914496092510 -0.000000000006 -502.914496092512 -0.000000000002 -502.914496092512 0.000000000000 -502.914496092506 0.000000000005 -502.914496093 30 -0.0000 4.971485520001e+02 -2.715468825308e+03 9.389220778712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.758373972717 -502.815026868440 -0.056652895723 -502.895133983964 -0.080107115523 -502.905894246265 -0.010760262301 -502.910301050095 -0.004406803830 -502.913269731374 -0.002968681279 -502.915331786880 -0.002062055506 -502.916925881072 -0.001594094192 -502.917774597501 -0.000848716429 -502.917995187659 -0.000220590158 -502.918068414419 -0.000073226760 -502.918080473677 -0.000012059258 -502.918081545305 -0.000001071628 -502.918055644261 0.000025901044 -502.918057714129 -0.000002069868 -502.918057738920 -0.000000024791 -502.918057744551 -0.000000005632 -502.918057746445 -0.000000001894 -502.918057747109 -0.000000000664 -502.918057747412 -0.000000000302 -502.918057747528 -0.000000000116 -502.918057747598 -0.000000000071 -502.918057747674 -0.000000000076 -502.918057747784 -0.000000000110 -502.918057747828 -0.000000000044 -502.918057747840 -0.000000000012 -502.918057747834 0.000000000006 -502.918057748 27 -0.0000 4.971643871106e+02 -2.714927705159e+03 9.386309895411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.757169292675 -502.815010997739 -0.057841705064 -502.896339298656 -0.081328300916 -502.907995703839 -0.011656405183 -502.912666687539 -0.004670983699 -502.915707609166 -0.003040921627 -502.917954575416 -0.002246966251 -502.919540473789 -0.001585898372 -502.920334642418 -0.000794168629 -502.920519614194 -0.000184971776 -502.920568377624 -0.000048763430 -502.920575290583 -0.000006912960 -502.920575800220 -0.000000509637 -502.920565456840 0.000010343380 -502.920567457318 -0.000002000478 -502.920567479664 -0.000000022346 -502.920567484168 -0.000000004504 -502.920567485345 -0.000000001177 -502.920567485639 -0.000000000294 -502.920567485756 -0.000000000116 -502.920567485795 -0.000000000039 -502.920567485801 -0.000000000006 -502.920567485809 -0.000000000008 -502.920567485824 -0.000000000015 -502.920567485837 -0.000000000013 -502.920567485837 0.000000000000 -502.920567485838 -0.000000000001 -502.920567486 27 -0.0000 4.971837574264e+02 -2.713929081699e+03 9.381123616823e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.757674034150 -502.815864570661 -0.058190536511 -502.897484355749 -0.081619785088 -502.909460997513 -0.011976641764 -502.914269742416 -0.004808744903 -502.917332512298 -0.003062769882 -502.919667218985 -0.002334706687 -502.921206901272 -0.001539682287 -502.921959143886 -0.000752242614 -502.922139433277 -0.000180289391 -502.922182069740 -0.000042636463 -502.922188456372 -0.000006386633 -502.922189402082 -0.000000945709 -502.922200443560 -0.000011041479 -502.922202492357 -0.000002048797 -502.922202515187 -0.000000022830 -502.922202520641 -0.000000005454 -502.922202521841 -0.000000001200 -502.922202522137 -0.000000000296 -502.922202522312 -0.000000000176 -502.922202522356 -0.000000000044 -502.922202522362 -0.000000000006 -502.922202522368 -0.000000000006 -502.922202522373 -0.000000000005 -502.922202522378 -0.000000000005 -502.922202522376 0.000000000002 -502.922202522376 0.000000000001 -502.922202522 27 -0.0000 4.971437182850e+02 -2.712011793322e+03 9.371688258022e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.757347623271 -502.816061183946 -0.058713560675 -502.898199864233 -0.082138680287 -502.910583923524 -0.012384059291 -502.915506936482 -0.004923012958 -502.918587762744 -0.003080826262 -502.920974232979 -0.002386470235 -502.922488333430 -0.001514100451 -502.923239597559 -0.000751264129 -502.923404520821 -0.000164923262 -502.923440466214 -0.000035945393 -502.923445414058 -0.000004947844 -502.923445934821 -0.000000520763 -502.923452528666 -0.000006593845 -502.923454492838 -0.000001964172 -502.923454514704 -0.000000021866 -502.923454519678 -0.000000004974 -502.923454520746 -0.000000001069 -502.923454520994 -0.000000000248 -502.923454521137 -0.000000000143 -502.923454521173 -0.000000000036 -502.923454521186 -0.000000000013 -502.923454521183 0.000000000003 -502.923454521190 -0.000000000007 -502.923454521193 -0.000000000003 -502.923454521193 0.000000000000 -502.923454521183 0.000000000009 -502.923454521 27 -0.0000 4.971686065382e+02 -2.710568237931e+03 9.364322546330e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.758838616332 -502.817535593178 -0.058696976846 -502.899452448887 -0.081916855709 -502.911860477595 -0.012408028708 -502.916805854524 -0.004945376929 -502.919880844110 -0.003074989586 -502.922279840151 -0.002398996040 -502.923781320149 -0.001501479998 -502.924553141398 -0.000771821249 -502.924726056714 -0.000172915316 -502.924761464785 -0.000035408071 -502.924765686790 -0.000004222005 -502.924766112781 -0.000000425991 -502.924773483661 -0.000007370880 -502.924775329659 -0.000001845999 -502.924775352896 -0.000000023236 -502.924775357430 -0.000000004535 -502.924775358649 -0.000000001219 -502.924775358935 -0.000000000286 -502.924775359052 -0.000000000117 -502.924775359080 -0.000000000028 -502.924775359086 -0.000000000005 -502.924775359085 0.000000000001 -502.924775359 23 0.0000 4.971539786339e+02 -2.708596549905e+03 9.354515462614e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.759584122988 -502.818389612170 -0.058805489183 -502.900357993905 -0.081968381734 -502.912871017132 -0.012513023227 -502.917867143853 -0.004996126721 -502.920937393790 -0.003070249937 -502.923368373416 -0.002430979627 -502.924875909114 -0.001507535697 -502.925641537924 -0.000765628810 -502.925807435087 -0.000165897164 -502.925841456460 -0.000034021372 -502.925845933971 -0.000004477511 -502.925858263833 -0.000012329862 -502.925859952589 -0.000001688756 -502.925859979230 -0.000000026641 -502.925859996656 -0.000000017425 -502.925859999402 -0.000000002746 -502.925860000581 -0.000000001180 -502.925860001104 -0.000000000523 -502.925860001161 -0.000000000057 -502.925860001175 -0.000000000014 -502.925860001178 -0.000000000004 -502.925860001177 0.000000000002 -502.925860001178 -0.000000000002 -502.925860001178 0.000000000000 -502.925860001176 0.000000000002 -502.925860001175 0.000000000001 -502.925860001 27 -0.0000 4.971336823614e+02 -2.706375423646e+03 9.343491772881e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.760174883331 -502.819122569529 -0.058947686198 -502.901189385201 -0.082066815672 -502.913793756408 -0.012604371207 -502.918847508813 -0.005053752406 -502.921914931532 -0.003067422718 -502.924389471872 -0.002474540341 -502.925893412912 -0.001503941040 -502.926640137830 -0.000746724917 -502.926807408787 -0.000167270957 -502.926841328907 -0.000033920120 -502.926846095611 -0.000004766704 -502.926868993553 -0.000022897942 -502.926870659108 -0.000001665555 -502.926870686612 -0.000000027504 -502.926870702380 -0.000000015769 -502.926870704975 -0.000000002595 -502.926870705998 -0.000000001022 -502.926870706513 -0.000000000516 -502.926870706597 -0.000000000083 -502.926870706623 -0.000000000026 -502.926870706633 -0.000000000010 -502.926870706647 -0.000000000013 -502.926870706664 -0.000000000018 -502.926870706664 0.000000000001 -502.926870706677 -0.000000000013 -502.926870707 26 -0.0000 4.971534336466e+02 -2.704447072058e+03 9.333725574105e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.761700695824 -502.820465168515 -0.058764472691 -502.902147902799 -0.081682734284 -502.914701217562 -0.012553314763 -502.919754712562 -0.005053495000 -502.922803379160 -0.003048666597 -502.925286181001 -0.002482801842 -502.926768695204 -0.001482514202 -502.927530565145 -0.000761869941 -502.927712716499 -0.000182151354 -502.927747950368 -0.000035233869 -502.927752509644 -0.000004559276 -502.927753267682 -0.000000758037 -502.927783757774 -0.000030490092 -502.927785428424 -0.000001670650 -502.927785451424 -0.000000023000 -502.927785457253 -0.000000005829 -502.927785458740 -0.000000001487 -502.927785459153 -0.000000000413 -502.927785459331 -0.000000000178 -502.927785459391 -0.000000000060 -502.927785459397 -0.000000000007 -502.927785459400 -0.000000000003 -502.927785459412 -0.000000000011 -502.927785459418 -0.000000000006 -502.927785459417 0.000000000001 -502.927785459410 0.000000000008 -502.927785459 27 -0.0000 4.971313007444e+02 -2.702064213168e+03 9.321929222015e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.762147677103 -502.821006501915 -0.058858824812 -502.902926615891 -0.081920113975 -502.915511691629 -0.012585075738 -502.920634206589 -0.005122514961 -502.923677043325 -0.003042836735 -502.926179896218 -0.002502852893 -502.927651693350 -0.001471797132 -502.928405824132 -0.000754130782 -502.928579922865 -0.000174098733 -502.928611865759 -0.000031942894 -502.928616052929 -0.000004187170 -502.928616894636 -0.000000841707 -502.928648760951 -0.000031866315 -502.928650317939 -0.000001556989 -502.928650341119 -0.000000023180 -502.928650348604 -0.000000007486 -502.928650350381 -0.000000001777 -502.928650350832 -0.000000000451 -502.928650351016 -0.000000000185 -502.928650351075 -0.000000000059 -502.928650351087 -0.000000000012 -502.928650351082 0.000000000005 -502.928650351084 -0.000000000002 -502.928650351087 -0.000000000003 -502.928650351080 0.000000000007 -502.928650351082 -0.000000000002 -502.928650351 27 -0.0000 4.971229699762e+02 -2.699738974850e+03 9.310340138521e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.763165315677 -502.821989217779 -0.058823902101 -502.903592981264 -0.081603763485 -502.916267250213 -0.012674268950 -502.921399088337 -0.005131838123 -502.924435470098 -0.003036381762 -502.926920919939 -0.002485449841 -502.928396896681 -0.001475976742 -502.929156731137 -0.000759834456 -502.929330186256 -0.000173455118 -502.929364380054 -0.000034193798 -502.929368656404 -0.000004276350 -502.929369259918 -0.000000603514 -502.929402463178 -0.000033203260 -502.929403977742 -0.000001514564 -502.929404000560 -0.000000022818 -502.929404007220 -0.000000006660 -502.929404008935 -0.000000001715 -502.929404009371 -0.000000000436 -502.929404009549 -0.000000000179 -502.929404009604 -0.000000000055 -502.929404009613 -0.000000000008 -502.929404009619 -0.000000000006 -502.929404009615 0.000000000003 -502.929404009618 -0.000000000003 -502.929404009614 0.000000000004 -502.929404009620 -0.000000000006 -502.929404010 27 -0.0000 4.971319377905e+02 -2.697699862479e+03 9.300077522643e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.764199735485 -502.822870319451 -0.058670583966 -502.904470532782 -0.081600213332 -502.916992742783 -0.012522210000 -502.922144275333 -0.005151532550 -502.925158975227 -0.003014699894 -502.927651815097 -0.002492839871 -502.929115618086 -0.001463802989 -502.929872084555 -0.000756466469 -502.930047293095 -0.000175208539 -502.930080728975 -0.000033435880 -502.930084919360 -0.000004190385 -502.930107891286 -0.000022971926 -502.930109426590 -0.000001535304 -502.930109455556 -0.000000028965 -502.930109469739 -0.000000014184 -502.930109472676 -0.000000002937 -502.930109473786 -0.000000001109 -502.930109474353 -0.000000000567 -502.930109474430 -0.000000000078 -502.930109474442 -0.000000000011 -502.930109474449 -0.000000000007 -502.930109474450 -0.000000000001 -502.930109474452 -0.000000000002 -502.930109474457 -0.000000000005 -502.930109474464 -0.000000000007 -502.930109474462 0.000000000001 -502.930109474 27 -0.0000 4.971034512137e+02 -2.695130980457e+03 9.287401603402e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.764691465155 -502.823436568339 -0.058745103184 -502.904906027041 -0.081469458702 -502.917573925242 -0.012667898201 -502.922783426826 -0.005209501584 -502.925804422168 -0.003020995342 -502.928330690315 -0.002526268148 -502.929767978287 -0.001437287972 -502.930521186485 -0.000753208198 -502.930697587206 -0.000176400721 -502.930731174512 -0.000033587306 -502.930735477898 -0.000004303386 -502.930747570162 -0.000012092265 -502.930749114962 -0.000001544800 -502.930749145351 -0.000000030388 -502.930749155990 -0.000000010640 -502.930749159094 -0.000000003104 -502.930749160073 -0.000000000979 -502.930749160553 -0.000000000481 -502.930749160640 -0.000000000087 -502.930749160640 0.000000000000 -502.930749160644 -0.000000000004 -502.930749161 22 0.0000 4.971191988921e+02 -2.693247152462e+03 9.277868092869e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.765470886136 -502.824134273689 -0.058663387553 -502.905609908070 -0.081475634381 -502.918191725161 -0.012581817091 -502.923399925973 -0.005208200812 -502.926413410901 -0.003013484928 -502.928931886082 -0.002518475181 -502.930366291420 -0.001434405337 -502.931116630402 -0.000750338982 -502.931295134700 -0.000178504299 -502.931329131515 -0.000033996815 -502.931333436107 -0.000004304592 -502.931343976557 -0.000010540449 -502.931345493678 -0.000001517122 -502.931345523809 -0.000000030131 -502.931345534306 -0.000000010497 -502.931345537464 -0.000000003158 -502.931345538467 -0.000000001003 -502.931345538943 -0.000000000476 -502.931345539017 -0.000000000074 -502.931345539029 -0.000000000012 -502.931345539020 0.000000000009 -502.931345539 22 0.0000 4.970991960890e+02 -2.690757773442e+03 9.265537673464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.766343645906 -502.824900716843 -0.058557070937 -502.906079014729 -0.081178297886 -502.918727609432 -0.012648594703 -502.923978269193 -0.005250659761 -502.926969467522 -0.002991198329 -502.929491994950 -0.002522527428 -502.930924112323 -0.001432117373 -502.931670807474 -0.000746695151 -502.931851134046 -0.000180326572 -502.931885679390 -0.000034545343 -502.931890296673 -0.000004617284 -502.931890654786 -0.000000358113 -502.931897670847 -0.000007016061 -502.931899190528 -0.000001519681 -502.931899210471 -0.000000019944 -502.931899219505 -0.000000009033 -502.931899221379 -0.000000001874 -502.931899221859 -0.000000000480 -502.931899222062 -0.000000000203 -502.931899222118 -0.000000000056 -502.931899222142 -0.000000000024 -502.931899222139 0.000000000003 -502.931899222145 -0.000000000006 -502.931899222149 -0.000000000004 -502.931899222154 -0.000000000006 -502.931899222152 0.000000000003 -502.931899222 27 -0.0000 4.971015405252e+02 -2.688733897597e+03 9.255383378642e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.766402876845 -502.825101877137 -0.058699000292 -502.906439629799 -0.081337752662 -502.919202097358 -0.012762467559 -502.924470296997 -0.005268199640 -502.927480274932 -0.003009977935 -502.930017361824 -0.002537086892 -502.931444392044 -0.001427030220 -502.932186194578 -0.000741802533 -502.932362903887 -0.000176709309 -502.932396034121 -0.000033130234 -502.932400633754 -0.000004599633 -502.932401198049 -0.000000564294 -502.932407270717 -0.000006072668 -502.932408920183 -0.000001649466 -502.932408940999 -0.000000020816 -502.932408948137 -0.000000007138 -502.932408949568 -0.000000001432 -502.932408949983 -0.000000000415 -502.932408950170 -0.000000000187 -502.932408950233 -0.000000000064 -502.932408950245 -0.000000000011 -502.932408950249 -0.000000000004 -502.932408950246 0.000000000003 -502.932408950253 -0.000000000007 -502.932408950264 -0.000000000011 -502.932408950261 0.000000000003 -502.932408950 27 -0.0000 4.970963680076e+02 -2.686425708738e+03 9.243862221899e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.767898659944 -502.826249776078 -0.058351116135 -502.906836979576 -0.080587203498 -502.919698294968 -0.012861315392 -502.924969391183 -0.005271096215 -502.927940839181 -0.002971447998 -502.930467140796 -0.002526301614 -502.931886149074 -0.001419008278 -502.932643005912 -0.000756856838 -502.932829719045 -0.000186713133 -502.932864612038 -0.000034892993 -502.932869563024 -0.000004950987 -502.932872338796 -0.000002775772 -502.932874185267 -0.000001846471 -502.932874216566 -0.000000031298 -502.932874228115 -0.000000011549 -502.932874231663 -0.000000003547 -502.932874233014 -0.000000001351 -502.932874233663 -0.000000000649 -502.932874233745 -0.000000000082 -502.932874233749 -0.000000000004 -502.932874233750 -0.000000000000 -502.932874234 22 0.0000 4.970873485819e+02 -2.684211890745e+03 9.232832980763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.767347159936 -502.826009082383 -0.058661922447 -502.907252252864 -0.081243170481 -502.920044440571 -0.012792187707 -502.925373441175 -0.005329000605 -502.928371119369 -0.002997678194 -502.930927933465 -0.002556814096 -502.932338844699 -0.001410911234 -502.933076938534 -0.000738093834 -502.933256922928 -0.000179984394 -502.933288292547 -0.000031369620 -502.933292182132 -0.000003889585 -502.933293003698 -0.000000821566 -502.933292799850 0.000000203848 -502.933294221181 -0.000001421331 -502.933296209894 -0.000001988713 -502.933296230339 -0.000000020446 -502.933296244770 -0.000000014430 -502.933296246471 -0.000000001701 -502.933296246839 -0.000000000368 -502.933296246918 -0.000000000078 -502.933296246939 -0.000000000022 -502.933296246939 0.000000000001 -502.933296246946 -0.000000000008 -502.933296246944 0.000000000002 -502.933296246947 -0.000000000003 -502.933296246948 -0.000000000001 -502.933296246941 0.000000000007 -502.933296246947 -0.000000000005 -502.933296247 29 -0.0000 4.970914874266e+02 -2.682044798131e+03 9.221955964378e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.769226062016 -502.827391661820 -0.058165599804 -502.908033727092 -0.080642065272 -502.920510671935 -0.012476944843 -502.925811942338 -0.005301270403 -502.928749427495 -0.002937485157 -502.931280077413 -0.002530649918 -502.932689045240 -0.001408967827 -502.933438564607 -0.000749519367 -502.933630892373 -0.000192327766 -502.933665897526 -0.000035005153 -502.933670221305 -0.000004323779 -502.933671675965 -0.000001454659 -502.933673978090 -0.000002302125 -502.933674010377 -0.000000032287 -502.933674028662 -0.000000018285 -502.933674032644 -0.000000003982 -502.933674034315 -0.000000001671 -502.933674035037 -0.000000000722 -502.933674035132 -0.000000000095 -502.933674035139 -0.000000000006 -502.933674035144 -0.000000000006 -502.933674035141 0.000000000003 -502.933674035136 0.000000000005 -502.933674035148 -0.000000000012 -502.933674035146 0.000000000002 -502.933674035150 -0.000000000004 -502.933674035 27 -0.0000 4.970764692305e+02 -2.679731810510e+03 9.210472129524e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.768182868310 -502.826787090523 -0.058604222213 -502.908083107627 -0.081296017104 -502.920740259234 -0.012657151606 -502.926118233158 -0.005377973924 -502.929099410305 -0.002981177147 -502.931676311216 -0.002576900912 -502.933079028241 -0.001402717025 -502.933797962400 -0.000718934160 -502.933974913370 -0.000176950969 -502.934006395497 -0.000031482128 -502.934010237332 -0.000003841835 -502.934010700339 -0.000000463007 -502.934008738284 0.000001962056 -502.934011050851 -0.000002312568 -502.934011072720 -0.000000021868 -502.934011080155 -0.000000007435 -502.934011081544 -0.000000001389 -502.934011081974 -0.000000000430 -502.934011082164 -0.000000000190 -502.934011082220 -0.000000000056 -502.934011082222 -0.000000000002 -502.934011082227 -0.000000000005 -502.934011082 23 0.0000 4.970860778761e+02 -2.677675979686e+03 9.200115273665e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.770425778930 -502.828390866462 -0.057965087532 -502.908807453722 -0.080416587260 -502.921163651171 -0.012356197449 -502.926488457087 -0.005324805916 -502.929404809438 -0.002916352352 -502.931937723009 -0.002532913571 -502.933335837666 -0.001398114656 -502.934074651287 -0.000738813621 -502.934270743115 -0.000196091828 -502.934308773246 -0.000038030130 -502.934313552331 -0.000004779085 -502.934314263996 -0.000000711666 -502.934305724680 0.000008539316 -502.934308295640 -0.000002570960 -502.934308318540 -0.000000022900 -502.934308326710 -0.000000008170 -502.934308328300 -0.000000001589 -502.934308328829 -0.000000000529 -502.934308329058 -0.000000000229 -502.934308329133 -0.000000000075 -502.934308329138 -0.000000000005 -502.934308329144 -0.000000000005 -502.934308329152 -0.000000000008 -502.934308329148 0.000000000003 -502.934308329162 -0.000000000014 -502.934308329164 -0.000000000002 -502.934308329 27 -0.0000 4.970671843010e+02 -2.675346755327e+03 9.188576047301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.768899495453 -502.827427596676 -0.058528101223 -502.908645313967 -0.081217717291 -502.921289623088 -0.012644309121 -502.926716999721 -0.005427376634 -502.929688744541 -0.002971744820 -502.932276549170 -0.002587804629 -502.933668734164 -0.001392184994 -502.934375396046 -0.000706661882 -502.934554616462 -0.000179220416 -502.934585310435 -0.000030693973 -502.934588877074 -0.000003566639 -502.934572757819 0.000016119256 -502.934575526840 -0.000002769021 -502.934575558433 -0.000000031593 -502.934575568026 -0.000000009592 -502.934575571106 -0.000000003080 -502.934575572280 -0.000000001174 -502.934575572883 -0.000000000603 -502.934575572951 -0.000000000068 -502.934575572951 -0.000000000000 -502.934575572946 0.000000000005 -502.934575572950 -0.000000000004 -502.934575572957 -0.000000000007 -502.934575572962 -0.000000000005 -502.934575572957 0.000000000006 -502.934575572956 0.000000000000 -502.934575573 27 -0.0000 4.970809084774e+02 -2.673409201865e+03 9.178782931810e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.807371038582 -502.847479192566 -0.040108153984 -502.896196139668 -0.048716947102 -502.899839678092 -0.003643538424 -502.900756530709 -0.000916852617 -502.901180261565 -0.000423730857 -502.901353703289 -0.000173441723 -502.901427849355 -0.000074146066 -502.901457233617 -0.000029384262 -502.901469157481 -0.000011923864 -502.901471099927 -0.000001942446 -502.901472086242 -0.000000986315 -502.901472464633 -0.000000378391 -502.901454552429 0.000017912204 -502.901456704200 -0.000002151771 -502.901456726702 -0.000000022502 -502.901456731011 -0.000000004309 -502.901456732531 -0.000000001520 -502.901456732877 -0.000000000346 -502.901456733033 -0.000000000155 -502.901456733058 -0.000000000025 -502.901456733059 -0.000000000001 -502.901456733069 -0.000000000010 -502.901456733 23 0.6699 4.969924063963e+02 -2.713502797641e+03 9.381596489600e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6699 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.820806119859 -502.859417619410 -0.038611499552 -502.904319869800 -0.044902250390 -502.908197061769 -0.003877191969 -502.908746768059 -0.000549706289 -502.909004606401 -0.000257838343 -502.909047828533 -0.000043222132 -502.909059248818 -0.000011420285 -502.909062745917 -0.000003497099 -502.909064273158 -0.000001527241 -502.909042857065 0.000021416093 -502.909044958178 -0.000002101113 -502.909044995899 -0.000000037721 -502.909045008753 -0.000000012854 -502.909045016801 -0.000000008048 -502.909045020626 -0.000000003825 -502.909045022396 -0.000000001770 -502.909045022676 -0.000000000280 -502.909045022706 -0.000000000030 -502.909045022728 -0.000000000023 -502.909045022715 0.000000000013 -502.909045023 21 0.8396 4.969640402033e+02 -2.712918421019e+03 9.379102654508e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8396 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.834210402531 -502.872000590291 -0.037790187760 -502.914916446783 -0.042915856492 -502.919169926979 -0.004253480196 -502.919642587956 -0.000472660977 -502.919849287351 -0.000206699395 -502.919873088478 -0.000023801128 -502.919878028354 -0.000004939875 -502.919879104859 -0.000001076505 -502.919879570095 -0.000000465236 -502.919838094681 0.000041475413 -502.919840051052 -0.000001956371 -502.919840070444 -0.000000019391 -502.919840076465 -0.000000006022 -502.919840077595 -0.000000001130 -502.919840077768 -0.000000000173 -502.919840077839 -0.000000000070 -502.919840077847 -0.000000000009 -502.919840077846 0.000000000002 -502.919840077851 -0.000000000005 -502.919840078 20 0.9215 4.969310167277e+02 -2.712499389434e+03 9.377322203722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9215 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.847721645773 -502.885001769764 -0.037280123991 -502.926870342043 -0.041868572279 -502.931396113296 -0.004525771253 -502.931876560481 -0.000480447185 -502.932082521661 -0.000205961180 -502.932108268364 -0.000025746703 -502.932114240449 -0.000005972085 -502.932115742739 -0.000001502290 -502.932050949096 0.000064793642 -502.932052881306 -0.000001932210 -502.932052908360 -0.000000027054 -502.932052915696 -0.000000007336 -502.932052918330 -0.000000002634 -502.932052919060 -0.000000000730 -502.932052919308 -0.000000000248 -502.932052919356 -0.000000000048 -502.932052919361 -0.000000000005 -502.932052919368 -0.000000000007 -502.932052919 19 0.9605 4.968960759295e+02 -2.712269530997e+03 9.376406561775e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9605 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.861522745571 -502.898246440661 -0.036723695090 -502.939146177203 -0.040899736542 -502.943704499561 -0.004558322358 -502.944183865095 -0.000479365534 -502.944376657446 -0.000192792351 -502.944401018948 -0.000024361501 -502.944406609993 -0.000005591045 -502.944407904805 -0.000001294812 -502.944408669625 -0.000000764820 -502.944322027616 0.000086642009 -502.944323993547 -0.000001965931 -502.944324013436 -0.000000019888 -502.944324018060 -0.000000004625 -502.944324018962 -0.000000000901 -502.944324019056 -0.000000000095 -502.944324019089 -0.000000000033 -502.944324019095 -0.000000000006 -502.944324019097 -0.000000000002 -502.944324019 19 0.9802 4.968641057561e+02 -2.712263853562e+03 9.376541269744e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9802 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.875735557358 -502.911553812964 -0.035818255606 -502.950851114360 -0.039297301396 -502.955225572518 -0.004374458158 -502.955662880998 -0.000437308480 -502.955825064633 -0.000162183635 -502.955845286507 -0.000020221874 -502.955849706011 -0.000004419504 -502.955850787323 -0.000001081312 -502.955752559285 0.000098228037 -502.955754493055 -0.000001933770 -502.955754514205 -0.000000021150 -502.955754519054 -0.000000004849 -502.955754520185 -0.000000001131 -502.955754520353 -0.000000000167 -502.955754520410 -0.000000000058 -502.955754520427 -0.000000000017 -502.955754520430 -0.000000000004 -502.955754520 18 0.9909 4.968397208385e+02 -2.712519067240e+03 9.377905024269e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9909 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.890075255691 -502.924480195188 -0.034404939497 -502.961260746319 -0.036780551131 -502.965333308092 -0.004072561773 -502.965695665526 -0.000362357434 -502.965823635657 -0.000127970131 -502.965839760166 -0.000016124509 -502.965842916915 -0.000003156749 -502.965843769864 -0.000000852949 -502.965746443577 0.000097326288 -502.965748429873 -0.000001986297 -502.965748450064 -0.000000020191 -502.965748455642 -0.000000005578 -502.965748456648 -0.000000001006 -502.965748456783 -0.000000000135 -502.965748456841 -0.000000000058 -502.965748456847 -0.000000000006 -502.965748456845 0.000000000002 -502.965748457 18 0.9969 4.968271269414e+02 -2.713078019384e+03 9.380699291997e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9969 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.903168229035 -502.935900192160 -0.032731963125 -502.969865209870 -0.033965017710 -502.973604900865 -0.003739690995 -502.973892158087 -0.000287257223 -502.973992802122 -0.000100644035 -502.974006137732 -0.000013335610 -502.974008584857 -0.000002447125 -502.973917959687 0.000090625171 -502.973919925181 -0.000001965495 -502.973919953159 -0.000000027977 -502.973919962141 -0.000000008982 -502.973919964644 -0.000000002503 -502.973919965203 -0.000000000560 -502.973919965350 -0.000000000146 -502.973919965367 -0.000000000018 -502.973919965367 0.000000000000 -502.973919965 17 1.0005 4.968305507216e+02 -2.713997197839e+03 9.385189062157e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0005 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.912199880802 -502.943870765188 -0.031670884385 -502.976421806267 -0.032551041079 -502.979798651077 -0.003376844810 -502.980051314954 -0.000252663878 -502.980135994773 -0.000084679819 -502.980147631491 -0.000011636718 -502.980149402247 -0.000001770757 -502.980150201172 -0.000000798924 -502.980064523267 0.000085677905 -502.980066523362 -0.000002000096 -502.980066545116 -0.000000021753 -502.980066552662 -0.000000007547 -502.980066553930 -0.000000001268 -502.980066554154 -0.000000000224 -502.980066554224 -0.000000000070 -502.980066554247 -0.000000000023 -502.980066554243 0.000000000004 -502.980066554 18 1.0026 4.968540404172e+02 -2.715351545302e+03 9.391731935404e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.915333302955 -502.947269434171 -0.031936131217 -502.980799559039 -0.033530124868 -502.983977352913 -0.003177793873 -502.984253782074 -0.000276429161 -502.984331223439 -0.000077441366 -502.984342135207 -0.000010911768 -502.984343560456 -0.000001425249 -502.984260504187 0.000083056269 -502.984262552833 -0.000002048646 -502.984262585237 -0.000000032403 -502.984262594665 -0.000000009428 -502.984262598008 -0.000000003343 -502.984262598760 -0.000000000753 -502.984262598954 -0.000000000193 -502.984262598981 -0.000000000027 -502.984262598993 -0.000000000012 -502.984262598987 0.000000000006 -502.984262599 18 1.0038 4.968986274283e+02 -2.717171564793e+03 9.400484536216e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0038 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.915288544951 -502.948053682487 -0.032765137537 -502.983462534118 -0.035408851630 -502.986561901171 -0.003099367054 -502.986883804027 -0.000321902856 -502.986955234656 -0.000071430628 -502.986965535328 -0.000010300672 -502.986967126924 -0.000001591596 -502.986886860193 0.000080266731 -502.986888934685 -0.000002074492 -502.986888967146 -0.000000032461 -502.986888978689 -0.000000011543 -502.986888982212 -0.000000003523 -502.986888983022 -0.000000000810 -502.986888983248 -0.000000000226 -502.986888983264 -0.000000000017 -502.986888983276 -0.000000000012 -502.986888983271 0.000000000005 -502.986888983 18 1.0045 4.969526753008e+02 -2.719215190907e+03 9.410324020413e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0045 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.916246145547 -502.949223191343 -0.032977045796 -502.985134398089 -0.035911206746 -502.988191293786 -0.003056895697 -502.988526213837 -0.000334920051 -502.988591948923 -0.000065735086 -502.988601663665 -0.000009714743 -502.988603414640 -0.000001750975 -502.988524906222 0.000078508418 -502.988526802810 -0.000001896588 -502.988526833006 -0.000000030195 -502.988526845846 -0.000000012840 -502.988526849135 -0.000000003289 -502.988526849892 -0.000000000757 -502.988526850123 -0.000000000231 -502.988526850144 -0.000000000021 -502.988526850153 -0.000000000009 -502.988526850148 0.000000000005 -502.988526850 18 1.0050 4.969928148028e+02 -2.720969719905e+03 9.418850325468e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.920699713008 -502.952644159875 -0.031944446868 -502.986505808080 -0.033861648205 -502.989470304778 -0.002964496698 -502.989756474272 -0.000286169493 -502.989817596138 -0.000061121866 -502.989827382293 -0.000009786155 -502.989829112075 -0.000001729783 -502.989829081138 0.000000030937 -502.989747048382 0.000082032756 -502.989748783968 -0.000001735586 -502.989748803608 -0.000000019640 -502.989748810837 -0.000000007229 -502.989748812004 -0.000000001166 -502.989748812191 -0.000000000187 -502.989748812261 -0.000000000070 -502.989748812279 -0.000000000017 -502.989748812274 0.000000000005 -502.989748812 18 1.0053 4.970083661468e+02 -2.722100260506e+03 9.424455918054e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0053 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.923958814094 -502.955170220645 -0.031211406551 -502.987566580976 -0.032396360331 -502.990520913887 -0.002954332911 -502.990777874624 -0.000256960737 -502.990837999055 -0.000060124430 -502.990847803173 -0.000009804118 -502.990849404002 -0.000001600829 -502.990769506051 0.000079897951 -502.990771268072 -0.000001762021 -502.990771294586 -0.000000026515 -502.990771305990 -0.000000011404 -502.990771308566 -0.000000002576 -502.990771309155 -0.000000000588 -502.990771309334 -0.000000000180 -502.990771309363 -0.000000000028 -502.990771309364 -0.000000000002 -502.990771309359 0.000000000005 -502.990771309 18 1.0057 4.970212168845e+02 -2.722973846238e+03 9.428813307897e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.922710473733 -502.954602096709 -0.031891622976 -502.988174678662 -0.033572581953 -502.991239637747 -0.003064959085 -502.991532284034 -0.000292646286 -502.991597081387 -0.000064797353 -502.991607501627 -0.000010420240 -502.991609195304 -0.000001693677 -502.991536983558 0.000072211746 -502.991538705700 -0.000001722141 -502.991538731091 -0.000000025392 -502.991538742971 -0.000000011880 -502.991538745397 -0.000000002426 -502.991538745991 -0.000000000594 -502.991538746197 -0.000000000206 -502.991538746213 -0.000000000016 -502.991538746222 -0.000000000010 -502.991538746220 0.000000000002 -502.991538746 18 1.0060 4.970118555375e+02 -2.723276027351e+03 9.430427158531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.921325054822 -502.953870555317 -0.032545500495 -502.988600223042 -0.034729667725 -502.991850557794 -0.003250334752 -502.992181138284 -0.000330580490 -502.992250996416 -0.000069858132 -502.992261597548 -0.000010601132 -502.992263456850 -0.000001859302 -502.992263749802 -0.000000292952 -502.992264237773 -0.000000487972 -502.992214056030 0.000050181743 -502.992215751364 -0.000001695334 -502.992215769276 -0.000000017912 -502.992215774137 -0.000000004861 -502.992215774953 -0.000000000816 -502.992215775055 -0.000000000102 -502.992215775089 -0.000000000034 -502.992215775085 0.000000000004 -502.992215775100 -0.000000000015 -502.992215775 19 1.0063 4.970371682843e+02 -2.723841424909e+03 9.433171398623e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0063 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.916158694637 -502.950575361424 -0.034416666786 -502.989238617197 -0.038663255774 -502.992675019851 -0.003436402654 -502.993126959361 -0.000451939510 -502.993204486965 -0.000077527603 -502.993216239833 -0.000011752868 -502.993218654355 -0.000002414522 -502.993219061967 -0.000000407612 -502.993160268344 0.000058793623 -502.993161980632 -0.000001712288 -502.993161999943 -0.000000019312 -502.993162005339 -0.000000005396 -502.993162006479 -0.000000001140 -502.993162006691 -0.000000000213 -502.993162006761 -0.000000000070 -502.993162006773 -0.000000000012 -502.993162006772 0.000000000000 -502.993162007 18 1.0066 4.970217110343e+02 -2.724016229151e+03 9.434148062559e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.906720549659 -502.944008462673 -0.037287913014 -502.988880060434 -0.044871597761 -502.993072699454 -0.004192639020 -502.993762132301 -0.000689432847 -502.993859185701 -0.000097053400 -502.993873364656 -0.000014178955 -502.993876615994 -0.000003251339 -502.993877441536 -0.000000825542 -502.993878334798 -0.000000893262 -502.993814137448 0.000064197350 -502.993815904070 -0.000001766622 -502.993815923863 -0.000000019793 -502.993815929363 -0.000000005501 -502.993815930491 -0.000000001128 -502.993815930662 -0.000000000171 -502.993815930711 -0.000000000049 -502.993815930719 -0.000000000008 -502.993815930716 0.000000000003 -502.993815931 19 1.0069 4.970390198053e+02 -2.724379348132e+03 9.435921887307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0069 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.914609351266 -502.949805745815 -0.035196394549 -502.990327246292 -0.040521500477 -502.993900050973 -0.003572804681 -502.994422304132 -0.000522253158 -502.994503301126 -0.000080996994 -502.994515650460 -0.000012349334 -502.994518437227 -0.000002786767 -502.994519074798 -0.000000637572 -502.994519784884 -0.000000710086 -502.994460557598 0.000059227286 -502.994462274411 -0.000001716813 -502.994462294842 -0.000000020432 -502.994462300377 -0.000000005535 -502.994462301569 -0.000000001192 -502.994462301755 -0.000000000186 -502.994462301805 -0.000000000050 -502.994462301824 -0.000000000018 -502.994462301813 0.000000000011 -502.994462302 19 1.0071 4.970328305955e+02 -2.724431606051e+03 9.436195034655e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0071 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.890421675237 -502.931315605762 -0.040893930525 -502.987553436090 -0.056237830328 -502.993425488599 -0.005872052508 -502.994775394116 -0.001349905517 -502.994921884619 -0.000146490503 -502.994941634731 -0.000019750113 -502.994946443761 -0.000004809030 -502.994947178726 -0.000000734965 -502.994947524158 -0.000000345432 -502.994947774872 -0.000000250714 -502.994892944401 0.000054830471 -502.994894758424 -0.000001814023 -502.994894778633 -0.000000020209 -502.994894783880 -0.000000005247 -502.994894784947 -0.000000001067 -502.994894785082 -0.000000000136 -502.994894785135 -0.000000000052 -502.994894785135 0.000000000000 -502.994894785134 0.000000000000 -502.994894785 20 1.0074 4.970366995242e+02 -2.724825444936e+03 9.438182424383e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.903266100556 -502.941720744485 -0.038454643928 -502.990264462901 -0.048543718416 -502.994777265222 -0.004512802322 -502.995642957259 -0.000865692036 -502.995745748619 -0.000102791361 -502.995761002612 -0.000015253992 -502.995764562402 -0.000003559791 -502.995765223867 -0.000000661464 -502.995716716637 0.000048507229 -502.995718437005 -0.000001720367 -502.995718457616 -0.000000020611 -502.995718463061 -0.000000005445 -502.995718464438 -0.000000001377 -502.995718464708 -0.000000000269 -502.995718464789 -0.000000000081 -502.995718464821 -0.000000000032 -502.995718464820 0.000000000001 -502.995718465 18 1.0075 4.970420679591e+02 -2.724625357983e+03 9.437153111307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.886753546499 -502.928156441489 -0.041402894990 -502.987538011522 -0.059381570033 -502.994243059841 -0.006705048319 -502.995892112811 -0.001649052970 -502.996056779535 -0.000164666724 -502.996078086320 -0.000021306786 -502.996083590296 -0.000005503975 -502.996084598467 -0.000001008171 -502.996085313671 -0.000000715204 -502.996085987483 -0.000000673812 -502.996027615930 0.000058371553 -502.996029399745 -0.000001783815 -502.996029418347 -0.000000018602 -502.996029423147 -0.000000004800 -502.996029424015 -0.000000000868 -502.996029424117 -0.000000000102 -502.996029424142 -0.000000000025 -502.996029424147 -0.000000000005 -502.996029424156 -0.000000000009 -502.996029424 20 1.0079 4.970331292232e+02 -2.725062636958e+03 9.439365873960e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.887267752737 -502.928624246530 -0.041356493793 -502.988314581969 -0.059690335439 -502.994951381804 -0.006636799835 -502.996612025393 -0.001660643589 -502.996774745720 -0.000162720327 -502.996795854717 -0.000021108997 -502.996801150956 -0.000005296239 -502.996801857904 -0.000000706948 -502.996802280402 -0.000000422499 -502.996802727601 -0.000000447199 -502.996746552566 0.000056175036 -502.996748263788 -0.000001711222 -502.996748281188 -0.000000017400 -502.996748285967 -0.000000004779 -502.996748286726 -0.000000000759 -502.996748286818 -0.000000000092 -502.996748286835 -0.000000000017 -502.996748286836 -0.000000000001 -502.996748286846 -0.000000000010 -502.996748287 20 1.0079 4.970476439569e+02 -2.724854756507e+03 9.438270690022e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.885743938792 -502.927219861812 -0.041475923021 -502.988048055737 -0.060828193925 -502.995122583518 -0.007074527781 -502.996928514985 -0.001805931467 -502.997101691216 -0.000173176230 -502.997123570757 -0.000021879541 -502.997129216809 -0.000005646053 -502.997130133253 -0.000000916444 -502.997130681403 -0.000000548150 -502.997069762778 0.000060918625 -502.997071562582 -0.000001799805 -502.997071580734 -0.000000018152 -502.997071585533 -0.000000004800 -502.997071586400 -0.000000000866 -502.997071586532 -0.000000000133 -502.997071586571 -0.000000000039 -502.997071586575 -0.000000000004 -502.997071586587 -0.000000000012 -502.997071587 19 1.0081 4.970356126510e+02 -2.725401527068e+03 9.441029577138e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0081 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.877350278105 -502.919039475375 -0.041689197270 -502.985587870353 -0.066548394978 -502.994740901719 -0.009153031366 -502.997375270716 -0.002634368996 -502.997629523257 -0.000254252541 -502.997657029841 -0.000027506584 -502.997664239705 -0.000007209864 -502.997664910349 -0.000000670644 -502.997596188527 0.000068721822 -502.997597975852 -0.000001787325 -502.997597999880 -0.000000024028 -502.997598008799 -0.000000008919 -502.997598011105 -0.000000002306 -502.997598011644 -0.000000000539 -502.997598011817 -0.000000000173 -502.997598011839 -0.000000000022 -502.997598011851 -0.000000000012 -502.997598012 18 1.0083 4.970517026634e+02 -2.725175805417e+03 9.439831662326e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078893 LenY= 3221008227 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 132.140 -1.151 130.155 0.424 0.029 126.736 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 C C H H C H H H C C H H H C C C C C C H C H C H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 1 1 1 1 -0.00337 0.00529 0.00032 0.00047 0.04124 -0.02645 -0.00896 0.00014 -0.19642 0.04235 -0.02077 -0.01990 0.01375 -0.01523 0.03369 0.03767 0.37507 0.01567 -0.01766 0.00353 -0.01701 0.00377 0.03668 0.00277 0.00724 0.00686 0.00365 -1.89420 2.97318 0.71843 1.04149 23.17813 -59.11957 -20.03588 0.31743 -110.40510 23.80388 -46.41395 -44.46744 30.73413 -8.55818 18.93843 21.17400 210.82342 8.80906 -9.92735 7.88941 -9.56108 8.42764 20.61847 6.18125 16.16980 15.33454 8.14853 -0.67590 1.06091 0.25635 0.37163 8.27053 -21.09533 -7.14930 0.11327 -39.39529 8.49382 -16.56165 -15.86709 10.96670 -3.05377 6.75770 7.55541 75.22704 3.14329 -3.54233 2.81514 -3.41163 3.00719 7.35718 2.20563 5.76979 5.47175 2.90760 -0.63184 0.99175 0.23964 0.34740 7.73139 -19.72017 -6.68325 0.10588 -36.82718 7.94012 -15.48203 -14.83274 10.25180 -2.85470 6.31718 7.06289 70.32312 2.93839 -3.31141 2.63162 -3.18923 2.81116 6.87758 2.06184 5.39366 5.11505 2.71806 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 0.000886 0.016722 -0.000006 0.001272 -0.000355 -0.005892 0.002332 -0.000275 0.542199 0.013335 0.007806 0.007822 -0.024570 -0.031522 -0.027122 -0.024254 -0.391832 -0.008776 -0.037287 -0.004706 -0.025066 -0.005767 -0.009058 -0.002960 -0.006384 0.000944 0.006728 -0.006252 -0.015207 -0.001960 -0.003121 0.007413 0.003392 -0.005077 0.001846 0.509287 -0.006845 -0.009352 -0.014816 0.021106 0.050364 0.013088 0.044148 0.476127 0.009064 0.008973 -0.001918 0.050872 0.006923 0.013303 0.002904 -0.004525 -0.002321 -0.002937 0.005366 -0.001514 0.001965 0.001849 -0.007058 0.002500 0.002745 -0.001571 -1.051486 -0.006490 0.001547 0.006994 0.003465 -0.018841 0.014034 -0.019895 -0.084296 -0.000288 0.028315 0.006624 -0.025805 -0.001156 -0.004245 0.000056 0.010909 0.001378 -0.003791 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 -0.012120 -0.023137 -0.007690 -0.006777 0.010396 0.009599 0.013876 -0.008849 0.004799 0.000598 0.003572 0.006742 -0.068650 -0.015739 -0.001075 0.007880 0.233389 0.002942 0.018607 -0.000777 0.046512 -0.003549 0.025559 0.000703 -0.003782 0.008430 0.002085 -0.001739 0.005957 -0.004583 0.000260 -0.003518 -0.010535 0.004544 0.011067 -0.036727 -0.004149 0.003781 -0.002168 -0.005703 -0.004011 0.000842 0.001763 0.146868 0.002622 0.033784 -0.007298 0.002211 0.002625 0.017415 0.000613 0.009093 -0.010431 0.003402 -0.000452 0.002649 -0.001864 0.000969 0.002894 0.003832 -0.003525 0.002687 0.216146 -0.004335 -0.009548 0.004341 0.006455 0.055570 0.036083 0.020034 0.578325 0.010604 0.045336 0.001569 0.026247 -0.003656 0.024640 0.003191 -0.008554 -0.007851 0.001826 0.6 0.7971 0.0675 0.1437 -0.1904 0.9711 0.787 -0.573 -0.2288 -0.0154 0.0052 0.0102 -2.068 0.697 1.371 -0.738 0.249 0.489 -0.69 0.233 0.457 1 C 13 0.4682 0.8631 -0.1892 -0.0284 0.2287 0.9731 0.8832 -0.4502 0.1316 -0.0283 -0.0011 0.0294 -3.803 -0.143 3.946 -1.357 -0.051 1.408 -1.268 -0.048 1.316 2 C 13 0.6531 0.6742 0.3448 0.1113 -0.5358 0.837 0.749 -0.5083 -0.425 -0.0104 0.0025 0.0078 -5.529 1.36 4.169 -1.973 0.485 1.488 -1.844 0.454 1.391 3 H 1 0.5836 0.8066 -0.0934 0.1221 0.0266 0.9922 0.8028 -0.5904 -0.0829 -0.0081 0.0019 0.0062 -4.341 1.017 3.324 -1.549 0.363 1.186 -1.448 0.339 1.109 4 H 1 0.5914 -0.4221 0.6871 -0.5734 0.379 0.7263 0.567 0.8235 0.0179 -0.0119 -0.0028 0.0146 -1.592 -0.372 1.964 -0.568 -0.133 0.701 -0.531 -0.124 0.655 5 C 13 0.7655 -0.4316 0.4771 -0.012 0.7319 0.6813 0.6433 0.5273 -0.5551 -0.0179 0.0068 0.0111 -9.534 3.629 5.905 -3.402 1.295 2.107 -3.18 1.21 1.97 6 H 1 -0.5969 0.756 0.2685 0.0396 -0.3065 0.951 0.8013 0.5783 0.1531 -0.0173 0.0041 0.0132 -9.223 2.172 7.051 -3.291 0.775 2.516 -3.076 0.724 2.352 7 H 1 0.6729 0.4285 -0.603 0.0841 0.7656 0.6378 0.735 -0.4799 0.4791 -0.0158 0.0031 0.0127 -8.446 1.661 6.785 -3.014 0.593 2.421 -2.817 0.554 2.263 8 H 1 0.0228 -0.1347 0.9906 0.0435 0.9901 0.1336 0.9988 -0.04 -0.0284 -1.0817 0.5387 0.5431 -145.155 72.283 72.872 -51.795 25.792 26.003 -48.419 24.111 24.308 9 C 13 0.1041 0.6894 0.7168 -0.1952 0.7209 -0.665 0.9752 0.0707 -0.2097 -0.0113 -0.003 0.0143 -1.511 -0.404 1.915 -0.539 -0.144 0.683 -0.504 -0.135 0.639 10 C 13 -0.2063 0.8395 0.5027 -0.4771 -0.5349 0.6973 0.8543 -0.096 0.5108 -0.0159 0.0063 0.0097 -8.509 3.352 5.157 -3.036 1.196 1.84 -2.838 1.118 1.72 11 H 1 -0.2668 0.9448 -0.1903 0.3314 0.2754 0.9024 0.905 0.1777 -0.3866 -0.0176 0.0075 0.0101 -9.388 4.014 5.374 -3.35 1.432 1.918 -3.131 1.339 1.793 12 H 1 0.8114 0.5844 0.011 0.064 -0.1076 0.9921 -0.581 0.8043 0.1247 -0.0741 0.0024 0.0717 -39.531 1.279 38.252 -14.106 0.456 13.649 -13.186 0.427 12.76 13 H 1 -0.2324 -0.4962 0.8365 0.9631 0.0025 0.2691 -0.1356 0.8682 0.4773 -0.0507 -0.0327 0.0834 -6.802 -4.386 11.188 -2.427 -1.565 3.992 -2.269 -1.463 3.732 14 C 13 0.9647 0.1889 -0.1837 -0.2634 0.6862 -0.6781 -0.002 0.7025 0.7117 -0.0275 -0.0222 0.0496 -3.689 -2.973 6.662 -1.316 -1.061 2.377 -1.231 -0.992 2.222 15 C 13 0.5057 -0.2892 0.8128 0.8561 0.0516 -0.5143 0.1068 0.9559 0.2737 -0.0259 -0.0248 0.0508 -3.479 -3.333 6.812 -1.241 -1.189 2.431 -1.161 -1.112 2.272 16 C 13 0.9707 -0.1118 -0.2125 0.118 -0.5486 0.8277 0.2091 0.8286 0.5193 -0.4509 -0.4467 0.8975 -60.502 -59.937 120.439 -21.589 -21.387 42.976 -20.181 -19.993 40.174 17 C 13 0.9588 0.0103 -0.284 0.2402 -0.5637 0.7903 0.152 0.8259 0.543 -0.0095 -0.0071 0.0166 -1.278 -0.947 2.224 -0.456 -0.338 0.794 -0.426 -0.316 0.742 18 C 13 0.9179 0.0148 -0.3965 -0.2416 0.8137 -0.5288 0.3148 0.5811 0.7504 -0.0516 -0.026 0.0776 -6.922 -3.491 10.413 -2.47 -1.246 3.715 -2.309 -1.164 3.473 19 C 13 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