Gaussian 16 7-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 (5D, 7F) def2SVP 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.381,-.0889,-.5912;-.4663,1.3942,-.4821;-1.1608,-1.0598,-.6424;-1.9226,1.8688,-.4382;.0703,1.7302,.4242;.0475,1.8755,-1.33;-2.3741,-1.8635,-.5286;-2.7894,1.2976,.7038;-1.9101,2.9686,-.3624;-2.3956,1.638,-1.4078;-3.3039,-1.3014,.5606;-2.8998,-1.8706,-1.4999;-2.148,-2.9207,-.3009;-3.7702,.1492,.3754;-2.1419,.9958,1.5462;-3.401,2.1274,1.0916;-4.195,-1.9495,.6089;-2.8006,-1.396,1.5381;-4.1563,.2813,-.6515;-4.6457,.2758,1.0327;1.5815,-.5521,-.4319;2.3726,.4433,-1.2537;3.5817,-.2973,-.8646;1.7972,-.5491,1.0836;1.4962,-1.5298,-.9048;2.3048,1.4793,-.8943;2.123,.4028,-2.3206;4.1634,-.116,.5037;3.9655,-1.075,-1.5287;3.0295,.281,1.4566;1.93,-1.5864,1.4307;.9081,-.1653,1.6098;4.9674,.6458,.5216;4.6269,-1.059,.8393;2.8003,1.3526,1.3387;3.3086,.1433,2.5124; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-211490.inp" -scrdir="/home/foo/scratch/" cpu=64-127 mem=512GB #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 F-TS-cyclooctyne-fo_tight_redo_2_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 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 1 1 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 1 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /opt/g16/c02-avx2/g16/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 36 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. -10.29427 -10.29261 -10.29145 -10.29096 -10.29076 -10.28978 -10.28906 -10.28790 -10.26563 -0.94253 -0.91034 -0.87197 -0.84867 -0.83930 -0.80868 -0.76354 -0.75584 -0.70497 -0.67433 -0.65805 -0.65105 -0.61666 -0.58450 -0.56930 -0.55629 -0.54673 -0.53682 -0.51780 -0.51410 -0.50503 -0.49288 -0.48389 -0.47509 -0.46632 -0.45976 -0.45595 -0.44836 -0.43293 -0.42099 -0.41375 -0.40884 -0.40097 -0.39740 -0.39216 -0.38871 -0.34353 -0.31437 -0.23392 0.03549 0.12202 0.13167 0.13763 0.14307 0.15325 0.16673 0.16798 0.17392 0.18163 0.19702 0.19900 0.20410 0.21395 0.21597 0.22084 0.22415 0.23050 0.24114 0.24559 0.24703 0.24991 0.25670 0.26549 0.27517 0.28763 0.29633 0.30406 0.31998 0.33124 0.33792 0.34122 0.35338 0.37522 0.37706 0.38349 0.39303 0.40622 0.44063 0.49118 0.49560 0.51118 0.51487 0.52012 0.52820 0.54155 0.54383 0.55236 0.57031 0.57907 0.60014 0.61592 0.62400 0.65020 0.66389 0.66487 0.67630 0.68743 0.70033 0.70112 0.70629 0.71407 0.71567 0.72222 0.72430 0.72899 0.73539 0.73950 0.74756 0.75002 0.75570 0.76013 0.76330 0.76763 0.76800 0.77447 0.77604 0.78406 0.78522 0.78993 0.79235 0.79631 0.80131 0.80455 0.80775 0.80995 0.81514 0.81802 0.82262 0.83357 0.83441 0.84962 0.85314 0.85940 0.87086 0.88753 0.89649 0.91537 0.94865 0.96494 0.98598 0.99341 1.01489 1.03243 1.04949 1.09567 1.10755 1.13335 1.13803 1.15792 1.17314 1.19280 1.22041 1.25841 1.28805 1.31696 1.32642 1.33617 1.37753 1.39243 1.40025 1.40916 1.41823 1.42893 1.43347 1.45326 1.50530 1.52590 1.56993 1.58314 1.61051 1.62698 1.64808 1.65500 1.66661 1.66909 1.69454 1.71699 1.72764 1.74814 1.75890 1.76840 1.78635 1.80326 1.80717 1.82147 1.83326 1.83893 1.84696 1.86359 1.87518 1.88028 1.88623 1.89687 1.89833 1.90730 1.91230 1.91493 1.92092 1.93416 1.93704 1.94042 1.94703 1.95505 1.96560 1.96617 1.97529 1.98087 1.99034 1.99967 2.01250 2.01454 2.02406 2.03598 2.03764 2.03993 2.05077 2.06654 2.08422 2.08733 2.10435 2.11652 2.11826 2.13335 2.13931 2.15754 2.16375 2.18836 2.20914 2.22581 2.23302 2.24104 2.26654 2.27662 2.28973 2.32882 2.33221 2.34424 2.36466 2.36948 2.37639 2.39053 2.40894 2.43649 2.44856 2.47278 2.48554 2.51938 2.52318 2.53171 2.54892 2.55698 2.57817 2.58428 2.60263 2.62235 2.63470 2.65777 2.67301 2.69224 2.71294 2.72492 2.73084 2.77752 2.78653 2.79550 2.82834 2.84288 2.86000 2.87675 2.93141 2.94285 2.95519 2.97034 2.97534 2.99426 3.01128 3.02577 3.04277 3.07243 3.08115 3.08518 3.09439 3.11445 3.12803 3.13269 3.14423 3.16236 3.17509 3.19373 3.21456 3.25167 3.48043 -10.31137 -10.30918 -10.30248 -10.29843 -10.29473 -10.29321 -10.29127 -10.29075 -10.29067 -10.28957 -10.28906 -10.28765 -10.28367 -10.27263 -0.93882 -0.91234 -0.87259 -0.85196 -0.83773 -0.80643 -0.76537 -0.75881 -0.70336 -0.67549 -0.65619 -0.64945 -0.61251 -0.58340 -0.57235 -0.55909 -0.54560 -0.53749 -0.51819 -0.51418 -0.50493 -0.49351 -0.48344 -0.47444 -0.46766 -0.46162 -0.45537 -0.44881 -0.43232 -0.42029 -0.41333 -0.40657 -0.40080 -0.39688 -0.39258 -0.38903 -0.34933 -0.31684 -0.22756 0.04033 0.12149 0.13006 0.13795 0.14314 0.15259 0.16675 0.16818 0.17371 0.18148 0.19682 0.19901 0.20485 0.21349 0.21721 0.22049 0.22390 0.23035 0.24095 0.24462 0.24703 0.24956 0.25820 0.26566 0.27494 0.28798 0.29329 0.30453 0.32026 0.32912 0.33525 0.33994 0.35638 0.37526 0.37728 0.38281 0.39367 0.41022 0.43964 0.48970 0.49555 0.51022 0.51261 0.51964 0.52811 0.54246 0.54587 0.55101 0.57138 0.58043 0.60442 0.61613 0.63126 0.64455 0.65934 0.66992 0.67474 0.68827 0.69815 0.70095 0.70854 0.71318 0.71535 0.72217 0.72357 0.73022 0.73606 0.74028 0.74767 0.75197 0.75655 0.76058 0.76339 0.76759 0.76897 0.77534 0.77653 0.78469 0.78508 0.79017 0.79290 0.79697 0.80193 0.80426 0.80846 0.81019 0.81552 0.81770 0.82246 0.83286 0.83447 0.84971 0.85387 0.85987 0.87139 0.88851 0.89528 0.91786 0.94954 0.96679 0.98769 0.99126 1.01342 1.03230 1.04841 1.09502 1.10744 1.13322 1.13705 1.15653 1.17212 1.19330 1.21851 1.25784 1.28876 1.31617 1.32580 1.33482 1.37708 1.39288 1.40006 1.40860 1.41872 1.42835 1.43460 1.45387 1.50578 1.52495 1.57060 1.58136 1.61319 1.62667 1.64785 1.65634 1.66599 1.67209 1.68961 1.71403 1.72714 1.74570 1.75027 1.77077 1.78953 1.80203 1.80561 1.81989 1.83375 1.83754 1.84910 1.86115 1.87713 1.88051 1.88703 1.89740 1.89770 1.90674 1.91207 1.91516 1.92130 1.93314 1.93706 1.93880 1.94740 1.95787 1.96321 1.96625 1.97447 1.98020 1.98576 1.99861 2.01163 2.01489 2.02326 2.03500 2.03666 2.04128 2.05122 2.06658 2.08178 2.08743 2.10234 2.11740 2.12018 2.13195 2.13888 2.15717 2.16503 2.18760 2.20834 2.22997 2.23852 2.24376 2.26694 2.27585 2.28960 2.33025 2.33407 2.34966 2.36202 2.36922 2.37805 2.39262 2.40837 2.43774 2.44809 2.47507 2.48616 2.51913 2.52387 2.53014 2.54872 2.55764 2.57800 2.58501 2.60277 2.62434 2.63455 2.65851 2.67304 2.69177 2.71294 2.72574 2.73037 2.77795 2.78803 2.79534 2.83193 2.84295 2.85994 2.87597 2.93237 2.94236 2.95666 2.96934 2.97716 2.99378 3.01108 3.02525 3.04403 3.07197 3.08130 3.08397 3.09417 3.11347 3.12673 3.13214 3.14302 3.16289 3.17464 3.19233 3.21279 3.25573 3.47536 -0.4449 0.2082 0.5013 0.7019 -86.6261 -86.1654 -88.5584 0.5500 1.0734 0.0144 0.4905 0.9512 -1.4418 0.5500 1.0734 0.0144 -18.4837 -1.3222 0.8400 -2.5001 -8.0391 5.3367 0.1766 -0.4201 -0.2456 -0.0721 -3938.2682 -761.4820 -517.7503 -3.1255 28.6342 5.9084 0.6402 2.9678 -2.3715 -764.6876 -737.3535 -217.8319 12.4656 0.2725 -5.4569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8007,.0317,-.7573;-.6068,1.4602,-.5642;-1.3526,-1.0523,-.7138;-2.0033,2.0585,-.3062;.0549,1.6377,.2999;-.1317,1.9458,-1.4303;-2.4445,-1.9763,-.4309;-2.8533,1.327,.7557;-1.8707,3.1096,.0088;-2.5632,2.0913,-1.2588;-3.3513,-1.2987,.6186;-3.0144,-2.1796,-1.3526;-2.0917,-2.9503,-.0584;-3.7734,.1543,.31;-2.1983,.9899,1.5786;-3.5099,2.0888,1.2053;-4.2583,-1.9147,.7347;-2.8386,-1.3224,1.5951;-3.9882,.2468,-.7699;-4.7442,.3041,.8089;2.1118,-.735,-.4274;2.4423,.4953,-1.2297;3.5459,-.4072,-.7481;1.9229,-.5892,1.0712;1.595,-1.5454,-.9385;2.334,1.4868,-.7803;2.199,.462,-2.2942;4.2399,-.0267,.5496;4.1022,-.9881,-1.4854;3.0935,.2981,1.526;1.9986,-1.5878,1.5327;.9426,-.1857,1.3555;4.9488,.8117,.442;4.8165,-.894,.9121;2.8168,1.3615,1.4457;3.3735,.1308,2.5763; 0.000000 1.454431 0.000000 1.217192 2.625090 0.000000 2.399509 1.541019 3.204183 0.000000 2.104503 1.102793 3.200748 2.186509 0.000000 2.136385 1.100774 3.315474 2.186161 1.767347 0.000000 2.615501 3.899287 1.458133 4.060806 4.454505 4.661611 0.000000 2.860040 2.608928 3.173705 1.544423 2.960084 3.545230 3.533677 0.000000 3.347344 2.155471 4.255763 1.105192 2.441134 2.539578 5.136992 2.168186 0.000000 2.756791 2.169856 3.412474 1.105495 3.080615 2.441883 4.152712 2.174101 1.767273 0.000000 3.188817 4.067280 2.414689 3.734096 4.508520 5.009047 1.543622 2.676041 4.690113 3.954504 0.000000 3.185097 4.434635 2.107278 4.480942 5.169478 5.033338 1.102544 4.094730 5.579998 4.295669 2.185146 0.000000 3.323734 4.681096 2.139632 5.015698 5.077966 5.449285 1.100865 4.420144 6.064225 5.203933 2.184620 1.766497 0.000000 3.160874 3.535106 2.892132 2.671915 4.105740 4.415905 2.618085 1.555809 3.527720 2.770891 1.544249 2.964314 3.549984 0.000000 2.885752 2.710267 3.184451 2.175427 2.670518 3.773348 3.591276 1.104485 2.657960 3.065531 2.736610 4.393600 4.268022 2.188351 0.000000 3.927183 3.457455 4.266519 2.134314 3.705540 4.287083 4.509686 1.101636 2.271705 2.639750 3.441620 5.000738 5.385201 2.147889 1.751343 0.000000 4.239046 5.139101 3.359320 4.685622 5.604707 6.051396 2.156910 3.533130 5.609898 4.784945 1.102520 2.444230 2.528988 2.167082 3.659595 4.099953 0.000000 3.394202 4.169726 2.759051 3.967826 4.337355 5.211713 2.165152 2.779247 4.805827 4.458102 1.103249 3.074890 2.437634 2.169397 2.399396 3.498410 1.762582 0.000000 3.194812 3.598433 2.938959 2.727182 4.407570 4.265626 2.727652 2.186908 3.644999 2.381606 2.173071 2.678609 3.784767 1.104949 3.045002 2.742918 2.647433 3.062310 0.000000 4.251825 4.509950 3.957431 3.440028 5.006913 5.383684 3.467826 2.150487 4.094848 3.496594 2.132005 3.719233 4.287082 1.101684 2.746738 2.205867 2.272602 2.625847 1.751398 0.000000 3.029772 3.496932 3.490683 4.975205 3.223253 3.636721 4.722435 5.504883 5.552570 5.525866 5.590859 5.405693 4.765809 5.997571 5.057279 6.499440 6.581856 5.379835 6.188064 7.043652 0.000000 3.309826 3.266649 4.130613 4.802072 3.056860 2.961349 5.534208 5.716350 5.193269 5.253860 6.340350 6.078262 5.813774 6.412635 5.446654 6.625459 7.386779 6.258721 6.451715 7.472456 1.505456 0.000000 4.368692 4.556943 4.940875 6.088376 4.179295 4.418857 6.200630 6.798385 6.502253 6.619978 7.087584 6.822351 6.222924 7.416678 6.352999 7.734927 8.085583 6.862239 7.562480 8.464946 1.505595 1.504741 0.000000 3.338689 3.643336 3.758920 4.931790 3.007171 4.111562 4.822364 5.155888 5.403753 5.721821 5.340955 5.725532 4.792451 5.794875 4.442398 6.058407 6.330700 4.846063 6.247432 6.731789 1.517465 2.596145 2.444807 0.000000 2.873950 3.744558 2.996977 5.131854 3.746679 3.925782 4.094028 5.559502 5.880214 5.533451 5.191444 4.671246 4.042215 5.767812 5.210782 6.622898 6.098933 5.111342 5.866256 6.830753 1.088640 2.228672 2.266663 2.249603 0.000000 3.456050 2.948886 4.476885 4.400450 2.526635 2.590923 5.911837 5.412306 4.575521 4.957532 6.483755 6.509665 6.308361 6.345496 5.133530 6.201293 7.571284 6.347507 6.442728 7.350192 2.260599 1.094030 2.248740 2.811917 3.124992 0.000000 3.397850 3.444097 4.171850 4.915314 3.564921 2.894816 5.565892 5.964518 5.373586 5.138588 6.510750 5.919793 5.920445 6.522732 5.883289 6.890861 7.517931 6.609721 6.375841 7.606672 2.219302 1.092416 2.227083 3.536526 2.496483 1.833111 0.000000 5.207553 5.190546 5.824373 6.637593 4.510668 5.188591 7.031604 7.224099 6.889654 7.351070 7.697307 7.802437 7.000345 8.018917 6.598607 8.059979 8.707322 7.271634 8.337728 8.993870 2.446356 2.582619 1.520040 2.440613 3.393543 2.773418 3.534315 0.000000 5.060472 5.386774 5.509425 6.924542 5.144155 5.151339 6.704302 7.665542 7.395831 7.345837 7.750960 7.216863 6.652047 8.158034 7.279844 8.640037 8.699705 7.601054 8.215322 9.229924 2.268246 2.240750 1.091128 3.382990 2.625950 3.122303 2.525667 2.254927 0.000000 4.522057 4.405870 5.158270 5.695025 3.539857 4.675093 6.298602 6.084100 5.903327 6.555085 6.701418 7.192506 6.320451 6.975263 5.337054 6.849359 7.718279 6.149878 7.444806 7.870439 2.417960 2.838470 2.423543 1.537645 3.423092 2.703504 3.926924 1.540408 3.426404 0.000000 3.962722 4.524994 4.069918 5.717739 3.962498 5.079762 4.873275 5.713196 6.273661 6.491447 5.435181 5.814336 4.595506 6.151970 4.925469 6.630805 6.316097 4.844921 6.671633 7.040514 2.140602 3.488130 2.998359 1.102708 2.504324 3.862108 4.345931 2.902832 3.727438 2.180661 0.000000 2.747742 2.965610 3.209463 4.059053 2.286249 3.668531 4.227314 4.129949 4.537263 4.930522 4.496596 5.193015 4.341491 4.842466 3.361038 5.001988 5.515795 3.955621 5.386796 5.733932 2.201725 3.065337 3.354332 1.097581 2.745330 3.048816 3.913877 3.398058 4.324096 2.211257 1.764216 0.000000 5.924840 5.683160 6.672183 7.102577 4.965149 5.532052 7.949641 7.825416 7.209279 7.807754 8.566066 8.693781 7.998195 8.748009 7.239113 8.588551 9.606787 8.156509 9.036556 9.713241 3.346120 3.029464 2.206857 3.393303 4.325476 2.964317 3.894954 1.103249 2.769652 2.209312 3.956109 4.228416 0.000000 5.932696 6.093797 6.381705 7.530712 5.427426 6.167363 7.463092 7.986428 7.846221 8.251393 8.183096 8.252588 7.272728 8.674596 7.293850 8.849372 9.133746 7.697454 9.036283 9.636027 3.022386 3.486358 2.146620 2.913951 3.771878 3.833496 4.355544 1.102804 2.503477 2.183283 2.967622 3.963039 1.774273 0.000000 4.439348 3.971247 5.279541 5.175761 3.002843 4.160150 6.507259 5.712031 5.205105 6.065630 6.768059 7.373815 6.704220 6.795482 5.030570 6.372863 7.829187 6.261746 7.242965 7.661090 2.898390 2.837039 2.910784 2.178142 3.953131 2.281271 3.895882 2.180631 3.970441 1.101708 3.061857 2.432005 2.419789 3.061190 0.000000 5.342878 5.241459 5.878777 6.398017 4.297136 5.624379 6.879879 6.596818 6.554873 7.334587 7.148365 7.847278 6.804586 7.497681 5.725174 7.286525 8.112934 6.454810 8.087389 8.309655 3.370987 3.935235 3.372108 2.210851 4.280937 3.766491 5.021068 2.209734 4.275603 1.099825 2.435706 2.738581 2.738767 2.429443 1.761443 0.000000 1.2829706 0.3241886 0.3028712 Grimme-D2 -0.0302789667 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= 319 319 319 319 319 MxSgAt= 36 MxSgA2= 36. 0 forward 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.381,-.0889,-.5912;-.4663,1.3942,-.4821;-1.1608,-1.0598,-.6424;-1.9226,1.8688,-.4382;.0703,1.7302,.4242;.0475,1.8755,-1.33;-2.3741,-1.8635,-.5286;-2.7894,1.2976,.7038;-1.9101,2.9686,-.3624;-2.3956,1.638,-1.4078;-3.3039,-1.3014,.5606;-2.8998,-1.8706,-1.4999;-2.148,-2.9207,-.3009;-3.7702,.1492,.3754;-2.1419,.9958,1.5462;-3.401,2.1274,1.0916;-4.195,-1.9495,.6089;-2.8006,-1.396,1.5381;-4.1563,.2813,-.6515;-4.6457,.2758,1.0327;1.5815,-.5521,-.4319;2.3726,.4433,-1.2537;3.5817,-.2973,-.8646;1.7972,-.5491,1.0836;1.4962,-1.5298,-.9048;2.3048,1.4793,-.8943;2.123,.4028,-2.3206;4.1634,-.116,.5037;3.9655,-1.075,-1.5287;3.0295,.281,1.4566;1.93,-1.5864,1.4307;.9081,-.1653,1.6098;4.9674,.6458,.5216;4.6269,-1.059,.8393;2.8003,1.3526,1.3387;3.3086,.1433,2.5124; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.381,-.0889,-.5912;-.4663,1.3942,-.4821;-1.1608,-1.0598,-.6424;-1.9226,1.8688,-.4382;.0703,1.7302,.4242;.0475,1.8755,-1.33;-2.3741,-1.8635,-.5286;-2.7894,1.2976,.7038;-1.91,2.9686,-.3624;-2.3956,1.638,-1.4078;-3.3039,-1.3013,.5606;-2.8998,-1.8706,-1.4999;-2.148,-2.9207,-.3009;-3.7702,.1492,.3754;-2.1419,.9958,1.5462;-3.401,2.1274,1.0916;-4.195,-1.9495,.6089;-2.8006,-1.396,1.5381;-4.1563,.2813,-.6515;-4.6457,.2758,1.0327;1.5815,-.5521,-.4319;2.3726,.4433,-1.2537;3.5817,-.2973,-.8646;1.7972,-.5491,1.0836;1.4962,-1.5298,-.9048;2.3048,1.4793,-.8943;2.123,.4028,-2.3206;4.1634,-.116,.5037;3.9655,-1.075,-1.5287;3.0295,.281,1.4566;1.93,-1.5864,1.4307;.9081,-.1653,1.6098;4.9674,.6458,.5216;4.6269,-1.059,.8393;2.8003,1.3526,1.3387;3.3086,.1433,2.5124; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302806936 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3687,-.0795,-.5722;-.4801,1.4064,-.4647;-1.171,-1.0504,-.6256;-1.9342,1.8811,-.4212;.0569,1.7434,.4415;.0349,1.8874,-1.3126;-2.3864,-1.8489,-.5117;-2.8007,1.31,.7211;-1.9227,2.9807,-.3458;-2.408,1.6503,-1.3906;-3.3156,-1.289,.5781;-2.9129,-1.8584,-1.4827;-2.1578,-2.9062,-.2836;-3.7816,.1615,.3927;-2.153,1.008,1.5634;-3.4123,2.1395,1.1093;-4.2067,-1.9371,.6268;-2.8117,-1.3836,1.5553;-4.1676,.2936,-.6343;-4.6572,.2884,1.0498;1.5339,-.5322,-.4153;2.3618,.4485,-1.233;3.5855,-.2789,-.8529;1.7853,-.5367,1.1011;1.4995,-1.5208,-.881;2.2967,1.4856,-.8741;2.1136,.4116,-2.3009;4.1528,-.1042,.521;3.9604,-1.0653,-1.5115;3.0179,.2928,1.4727;1.9203,-1.5745,1.4456;.899,-.1551,1.6327;4.9576,.6573,.5408;4.6165,-1.0468,.8572;2.7892,1.3646,1.3561;3.2975,.1536,2.5281; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302826903 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3437,-.0833,-.5701;-.4826,1.4059,-.4645;-1.1691,-1.0529,-.6259;-1.9346,1.8807,-.4214;.0545,1.7445,.4415;.0333,1.887,-1.3123;-2.3875,-1.8465,-.512;-2.8009,1.31,.7212;-1.9237,2.9802,-.3465;-2.4094,1.6503,-1.3907;-3.3162,-1.2889,.5784;-2.9147,-1.8583,-1.4828;-2.1563,-2.9037,-.2837;-3.7818,.1616,.3928;-2.153,1.0079,1.5634;-3.4125,2.1392,1.1098;-4.2071,-1.9371,.6274;-2.8117,-1.3836,1.5553;-4.1677,.2935,-.6342;-4.6574,.2887,1.0498;1.498,-.5245,-.4162;2.3615,.4412,-1.2292;3.5992,-.2731,-.8581;1.7839,-.5363,1.1014;1.5075,-1.5208,-.874;2.3001,1.48,-.872;2.1157,.4082,-2.2984;4.1536,-.1045,.521;3.9669,-1.0671,-1.5116;3.0175,.2922,1.4713;1.9217,-1.5751,1.4422;.9014,-.1575,1.6403;4.9593,.6563,.5438;4.6172,-1.0472,.8577;2.7894,1.3643,1.3563;3.2973,.1513,2.5264; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302856130 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3175,-.088,-.5677;-.4846,1.405,-.4644;-1.1658,-1.0546,-.6263;-1.9352,1.8799,-.4217;.0519,1.7462,.4414;.0315,1.887,-1.3118;-2.3884,-1.8437,-.5123;-2.8011,1.3099,.7213;-1.9239,2.9793,-.3472;-2.4111,1.6501,-1.3907;-3.3168,-1.2887,.5787;-2.9162,-1.8576,-1.4828;-2.1548,-2.9008,-.2839;-3.7821,.1616,.393;-2.153,1.0078,1.5633;-3.4126,2.139,1.1103;-4.2074,-1.9371,.6279;-2.8117,-1.3836,1.5553;-4.1679,.2935,-.6341;-4.6578,.289,1.0497;1.4629,-.5165,-.4172;2.3605,.4338,-1.2253;3.6115,-.2674,-.863;1.7815,-.5357,1.1015;1.5069,-1.517,-.8664;2.3036,1.4745,-.8709;2.1179,.405,-2.296;4.1546,-.1048,.521;3.9739,-1.0679,-1.512;3.0169,.2915,1.4694;1.9229,-1.5757,1.4373;.9039,-.1603,1.6504;4.9612,.6552,.5479;4.6176,-1.0477,.8581;2.7898,1.364,1.3564;3.2967,.1484,2.5244; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302905625 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2911,-.0935,-.5651;-.486,1.4034,-.4642;-1.1607,-1.0555,-.6265;-1.9359,1.8785,-.4221;.049,1.7487,.4411;.0295,1.8872,-1.3113;-2.3889,-1.8402,-.5127;-2.8014,1.3098,.7215;-1.9234,2.9779,-.348;-2.4131,1.6497,-1.3908;-3.3173,-1.2883,.5791;-2.9171,-1.8558,-1.483;-2.1535,-2.8974,-.2845;-3.7826,.1618,.3933;-2.153,1.0077,1.5633;-3.4127,2.1388,1.1108;-4.2075,-1.9373,.6279;-2.8118,-1.3835,1.5554;-4.1681,.2934,-.634;-4.6584,.2894,1.0497;1.4284,-.5081,-.418;2.3587,.4261,-1.2214;3.6227,-.2617,-.8678;1.7781,-.5348,1.1014;1.4995,-1.5118,-.8587;2.307,1.4689,-.8704;2.1202,.4015,-2.2936;4.1559,-.105,.521;3.9816,-1.0676,-1.5127;3.0161,.2906,1.4671;1.9238,-1.5764,1.4308;.9064,-.1636,1.6627;4.9634,.6539,.553;4.6178,-1.0485,.8582;2.7903,1.3637,1.3565;3.2955,.1451,2.5219; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302987239 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2651,-.0993,-.5621;-.4866,1.4012,-.4639;-1.1538,-1.0558,-.6267;-1.9365,1.8763,-.4226;.0459,1.752,.4409;.0275,1.8874,-1.3107;-2.3885,-1.836,-.5132;-2.8018,1.3096,.7217;-1.9219,2.9756,-.3489;-2.4152,1.6487,-1.3909;-3.3177,-1.2877,.5795;-2.9172,-1.8523,-1.4833;-2.1522,-2.8933,-.2856;-3.7832,.1619,.3937;-2.1531,1.0075,1.5633;-3.4128,2.1388,1.1112;-4.2072,-1.9377,.6275;-2.8121,-1.3833,1.5556;-4.1684,.2934,-.6337;-4.6592,.29,1.0498;1.3948,-.4996,-.4183;2.356,.418,-1.2173;3.6331,-.2558,-.8726;1.7734,-.5336,1.1013;1.4853,-1.5059,-.8509;2.3097,1.4629,-.8705;2.122,.3973,-2.2911;4.1574,-.1052,.5208;3.9906,-1.0656,-1.514;3.0149,.2895,1.4642;1.9243,-1.5772,1.4223;.9088,-.1676,1.6771;4.9659,.6524,.5591;4.6177,-1.0497,.8579;2.7909,1.3633,1.3563;3.2937,.141,2.5188; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0303120677 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2405,-.1048,-.5588;-.4863,1.3981,-.4636;-1.1444,-1.0557,-.6266;-1.937,1.8728,-.4233;.0429,1.7559,.4406;.0256,1.8873,-1.3101;-2.3869,-1.8303,-.5139;-2.8023,1.3093,.722;-1.9197,2.9721,-.3503;-2.4175,1.6466,-1.3911;-3.3179,-1.2867,.5798;-2.9157,-1.8462,-1.4839;-2.1509,-2.8881,-.2877;-3.7842,.1622,.3943;-2.1534,1.0072,1.5634;-3.4126,2.1391,1.1113;-4.2063,-1.9382,.6261;-2.8126,-1.383,1.556;-4.1689,.2935,-.6333;-4.6603,.2906,1.0501;1.3626,-.4912,-.4179;2.352,.4089,-1.2132;3.6428,-.2494,-.8775;1.767,-.532,1.1011;1.4647,-1.4999,-.8423;2.3111,1.4561,-.8711;2.1228,.3917,-2.2884;4.159,-.1054,.5204;4.0019,-1.0607,-1.5167;3.0131,.2881,1.4604;1.924,-1.578,1.4116;.9108,-.1724,1.6936;4.9689,.6505,.5665;4.6171,-1.0514,.857;2.7916,1.3627,1.3558;3.291,.1361,2.5149; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0303340868 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2192,-.1085,-.5549;-.4852,1.3942,-.4629;-1.1318,-1.056,-.6261;-1.9373,1.8674,-.4244;.04,1.7603,.4404;.024,1.8862,-1.3097;-2.3834,-1.8221,-.5147;-2.803,1.3087,.7224;-1.9168,2.9667,-.3528;-2.4195,1.642,-1.3915;-3.3176,-1.2849,.5798;-2.9116,-1.8352,-1.4852;-2.1494,-2.8811,-.2917;-3.7857,.1627,.3953;-2.1543,1.0067,1.5639;-3.412,2.1399,1.1109;-4.2042,-1.9392,.6229;-2.8135,-1.3824,1.5566;-4.1699,.2938,-.6324;-4.6621,.2913,1.0508;1.3333,-.4836,-.416;2.3463,.3983,-1.2089;3.6523,-.2419,-.8827;1.7585,-.5299,1.101;1.4382,-1.4951,-.832;2.3098,1.4479,-.8727;2.1214,.3826,-2.2853;4.1608,-.1057,.5196;4.018,-1.0504,-1.5223;3.0103,.2861,1.4554;1.9223,-1.5788,1.3983;.9117,-.1782,1.7123;4.9722,.6479,.5762;4.6154,-1.0541,.8548;2.7921,1.3619,1.3546;3.2868,.1301,2.5097; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0303693285 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2057,-.1081,-.5505;-.4834,1.3901,-.4617;-1.1152,-1.058,-.6245;-1.9372,1.8591,-.426;.0378,1.765,.4404;.0227,1.8837,-1.3094;-2.3769,-1.8101,-.5161;-2.8041,1.3077,.723;-1.9149,2.9585,-.3585;-2.4202,1.6315,-1.3922;-3.3158,-1.2818,.5794;-2.9031,-1.8151,-1.4878;-2.1484,-2.8715,-.3;-3.7882,.1637,.3972;-2.1561,1.0058,1.5651;-3.4106,2.1417,1.1094;-4.1994,-1.9406,.616;-2.8147,-1.3812,1.5574;-4.1725,.2947,-.6305;-4.6646,.2918,1.0529;1.3119,-.4792,-.4115;2.3385,.3852,-1.2051;3.6612,-.2324,-.8886;1.7476,-.5277,1.1014;1.4096,-1.4944,-.8185;2.3024,1.4374,-.8766;2.115,.3666,-2.2817;4.1619,-.1062,.5182;4.0438,-1.0284,-1.5344;3.0058,.2834,1.4489;1.9176,-1.5793,1.3849;.9104,-.1839,1.7308;4.9759,.6437,.5889;4.6113,-1.0585,.8505;2.7918,1.3603,1.3517;3.2807,.1231,2.5029; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0304170131 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1993,-.104,-.5455;-.4821,1.3881,-.4594;-1.0973,-1.0627,-.6213;-1.9372,1.8491,-.4282;.0369,1.7689,.4415;.0222,1.8814,-1.3084;-2.369,-1.7952,-.5188;-2.8055,1.3066,.7238;-1.9183,2.9491,-.3696;-2.4178,1.613,-1.3935;-3.3124,-1.2772,.5778;-2.8919,-1.7872,-1.4926;-2.1508,-2.8612,-.3138;-3.7918,.1654,.4003;-2.1589,1.0047,1.567;-3.4085,2.1445,1.1069;-4.192,-1.9417,.6064;-2.8147,-1.3795,1.5573;-4.1782,.2971,-.6265;-4.6667,.2913,1.0584;1.3016,-.4807,-.405;2.3302,.3712,-1.2034;3.6682,-.221,-.8947;1.737,-.5264,1.1033;1.3946,-1.5007,-.8056;2.2871,1.427,-.8853;2.1032,.3445,-2.2792;4.1606,-.1075,.5162;4.0774,-.9922,-1.5553;3,.2803,1.4429;1.9077,-1.5781,1.3835;.9051,-.1834,1.7375;4.9774,.6379,.6;4.604,-1.0646,.8439;2.789,1.3579,1.3465;3.275,.1201,2.4969; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0304552630 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1932,-.1013,-.5403;-.4812,1.3875,-.4562;-1.0812,-1.0692,-.6168;-1.9383,1.8391,-.4314;.0347,1.7735,.4443;.0217,1.8812,-1.3058;-2.3629,-1.7804,-.5236;-2.807,1.306,.7246;-1.9266,2.9399,-.3862;-2.4148,1.5887,-1.3953;-3.3083,-1.272,.5751;-2.8824,-1.7559,-1.4992;-2.1573,-2.8516,-.332;-3.7957,.1676,.4046;-2.1613,1.0042,1.5685;-3.4061,2.148,1.1048;-4.1841,-1.9417,.5978;-2.8121,-1.3774,1.5551;-4.1874,.3011,-.62;-4.6671,.2899,1.068;1.2985,-.4845,-.3982;2.3237,.3586,-1.2046;3.6721,-.2091,-.9003;1.7291,-.5262,1.1072;1.3778,-1.5051,-.7957;2.2715,1.4184,-.8986;2.0915,.3198,-2.2791;4.1566,-.1096,.5139;4.1169,-.9439,-1.5815;2.9946,.2778,1.4388;1.8962,-1.5771,1.3923;.8998,-.1767,1.7418;4.9776,.6296,.6089;4.5933,-1.0721,.8364;2.7845,1.3554,1.3397;3.2715,.1212,2.4928; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0304964784 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1864,-.1,-.5346;-.48,1.3871,-.4523;-1.0671,-1.0758,-.6117;-1.94,1.8295,-.4353;.0315,1.777,.449;.0228,1.8814,-1.3017;-2.3594,-1.7672,-.5304;-2.8085,1.3065,.7255;-1.937,2.9311,-.4061;-2.4113,1.5619,-1.3973;-3.3045,-1.267,.5718;-2.875,-1.723,-1.5077;-2.1685,-2.844,-.3543;-3.7994,.1703,.4102;-2.1628,1.0051,1.5696;-3.4037,2.1524,1.103;-4.177,-1.9408,.5912;-2.807,-1.3758,1.5508;-4.1997,.3066,-.6107;-4.6653,.2879,1.0818;1.2955,-.4901,-.3929;2.3175,.3472,-1.2077;3.6758,-.1961,-.9057;1.7235,-.5258,1.1121;1.3887,-1.5184,-.7832;2.2537,1.4105,-.9138;2.0816,.2968,-2.2811;4.1515,-.1127,.512;4.1526,-.892,-1.6056;2.9906,.2763,1.4367;1.8828,-1.5751,1.4083;.8936,-.1645,1.7384;4.9783,.6189,.616;4.5801,-1.0812,.829;2.7804,1.3537,1.3324;3.2708,.1263,2.4911; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0305031534 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1887,-.1004,-.5312;-.4797,1.3852,-.4495;-1.0587,-1.0812,-.6076;-1.942,1.8199,-.4403;.024,1.7809,.4536;.0232,1.8807,-1.2975;-2.3582,-1.7559,-.5378;-2.8096,1.3075,.7258;-1.9449,2.9214,-.4281;-2.4106,1.5345,-1.3987;-3.3015,-1.2633,.5691;-2.8709,-1.6875,-1.5158;-2.1792,-2.8362,-.3797;-3.8026,.1725,.4165;-2.1636,1.0073,1.57;-3.4013,2.1571,1.1008;-4.1716,-1.9401,.5866;-2.8016,-1.3753,1.5464;-4.2133,.3116,-.5999;-4.6622,.2863,1.0972;1.3041,-.4932,-.3851;2.3146,.3383,-1.2112;3.6785,-.1855,-.9097;1.7207,-.5243,1.1178;1.3476,-1.5121,-.7733;2.2438,1.4046,-.9312;2.0746,.2691,-2.2823;4.1476,-.1161,.5103;4.2017,-.8297,-1.6311;2.9885,.2759,1.4348;1.8781,-1.575,1.4134;.8944,-.1602,1.7537;4.9839,.6033,.6289;4.5641,-1.0927,.8216;2.7792,1.3531,1.3264;3.2704,.1269,2.4883; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0305414686 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1743,-.1023,-.5254;-.48,1.3845,-.4464;-1.0517,-1.0842,-.6043;-1.9435,1.813,-.4445;.0218,1.7787,.4584;.0271,1.8794,-1.2928;-2.3592,-1.7475,-.545;-2.8101,1.3089,.7261;-1.9569,2.915,-.4505;-2.4052,1.5078,-1.4005;-3.2995,-1.261,.5668;-2.8685,-1.6569,-1.5234;-2.1953,-2.8344,-.4066;-3.8047,.1743,.4227;-2.1637,1.011,1.5708;-3.3992,2.1618,1.0975;-4.1683,-1.9391,.5837;-2.7955,-1.3765,1.5415;-4.228,.317,-.588;-4.6558,.2835,1.1151;1.2904,-.4965,-.3838;2.3106,.3305,-1.2139;3.6822,-.1751,-.9121;1.7192,-.5236,1.1219;1.3887,-1.5334,-.7637;2.2253,1.4019,-.9487;2.0691,.251,-2.2849;4.1445,-.1201,.5101;4.2274,-.7745,-1.6497;2.9883,.2765,1.4352;1.8697,-1.5695,1.4342;.8895,-.1475,1.7371;4.9875,.589,.6293;4.5491,-1.1038,.8159;2.7789,1.3533,1.3203;3.2737,.1372,2.4898; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0305515199 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1842,-.1025,-.5236;-.4786,1.3821,-.4435;-1.0471,-1.0885,-.6018;-1.9452,1.8038,-.4498;.0153,1.7807,.464;.0287,1.8791,-1.2879;-2.3611,-1.7378,-.5539;-2.8109,1.3105,.7262;-1.9639,2.9048,-.471;-2.4036,1.4835,-1.4021;-3.2979,-1.2585,.5642;-2.8688,-1.6253,-1.5308;-2.209,-2.8267,-.4325;-3.8073,.1762,.4309;-2.1634,1.0159,1.5713;-3.3976,2.1666,1.0942;-4.1659,-1.9381,.581;-2.7902,-1.3791,1.5365;-4.2427,.3217,-.5742;-4.6502,.282,1.1339;1.3083,-.5037,-.3771;2.3064,.3245,-1.2169;3.6844,-.1652,-.9146;1.7172,-.5199,1.1261;1.3804,-1.5322,-.7524;2.2142,1.395,-.9597;2.0659,.232,-2.2861;4.1423,-.1244,.5094;4.2615,-.7188,-1.6649;2.9881,.2775,1.4338;1.8616,-1.566,1.4417;.8893,-.1361,1.7465;4.996,.5721,.6409;4.5342,-1.1156,.8105;2.7815,1.3543,1.3135;3.2742,.1411,2.4881; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0305692081 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.167,-.1098,-.5183;-.4795,1.3779,-.4413;-1.0425,-1.0919,-.6;-1.9464,1.7941,-.4555;.0096,1.7789,.4676;.0308,1.8758,-1.2838;-2.3641,-1.7275,-.5633;-2.8112,1.312,.7258;-1.9694,2.8945,-.4905;-2.4016,1.4602,-1.4045;-3.2965,-1.2565,.5617;-2.8697,-1.5964,-1.5386;-2.2225,-2.8198,-.4585;-3.8096,.1779,.44;-2.1627,1.0216,1.5716;-3.3956,2.1719,1.0889;-4.1638,-1.9368,.5781;-2.7843,-1.383,1.5308;-4.2573,.3261,-.5592;-4.6439,.2802,1.1537;1.2946,-.5017,-.3739;2.3057,.318,-1.2189;3.6862,-.1557,-.9162;1.7167,-.5162,1.1314;1.362,-1.5315,-.7479;2.2073,1.3931,-.974;2.0621,.216,-2.2871;4.1401,-.1293,.5088;4.293,-.658,-1.6807;2.9895,.279,1.4334;1.8582,-1.5605,1.4532;.8917,-.1263,1.7474;5.0008,.5547,.6444;4.5196,-1.1273,.8039;2.7858,1.356,1.3083;3.2768,.1462,2.488; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0305913489 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1792,-.1073,-.5159;-.4789,1.3751,-.4393;-1.0385,-1.0966,-.599;-1.9484,1.7846,-.4614;.0041,1.7776,.4717;.0322,1.8719,-1.2812;-2.3675,-1.7173,-.5734;-2.8117,1.3137,.7256;-1.9769,2.8845,-.5123;-2.4002,1.4345,-1.4068;-3.2954,-1.2544,.559;-2.8714,-1.5622,-1.5474;-2.2391,-2.8132,-.488;-3.8122,.1796,.4499;-2.1622,1.0282,1.5722;-3.3937,2.1774,1.0832;-4.162,-1.9358,.5746;-2.7784,-1.3873,1.5248;-4.2741,.331,-.5425;-4.6365,.2782,1.176;1.3071,-.5094,-.3678;2.3012,.3111,-1.2211;3.6921,-.1442,-.9192;1.7168,-.5121,1.1357;1.3856,-1.5477,-.7295;2.196,1.3871,-.9855;2.0597,.1988,-2.2883;4.1388,-.1342,.5087;4.3113,-.6084,-1.6859;2.9914,.2809,1.4333;1.8582,-1.5557,1.4616;.8917,-.119,1.7527;5.0101,.5365,.6529;4.5039,-1.14,.799;2.7915,1.3582,1.3046;3.2806,.1503,2.4875; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0305905182 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1646,-.1165,-.5119;-.4807,1.3699,-.4389;-1.0371,-1.0995,-.5994;-1.9506,1.7749,-.4671;-.001,1.7774,.4721;.0315,1.8679,-1.2799;-2.3724,-1.7063,-.5836;-2.8123,1.3156,.7255;-1.9822,2.8735,-.5281;-2.4005,1.4158,-1.4085;-3.2953,-1.252,.5565;-2.8744,-1.5377,-1.5538;-2.2526,-2.8025,-.5106;-3.8147,.1817,.4601;-2.161,1.0341,1.5721;-3.3921,2.1823,1.0792;-4.1616,-1.9338,.5724;-2.7735,-1.3912,1.5187;-4.2878,.3356,-.5264;-4.6304,.2773,1.1955;1.304,-.5108,-.3637;2.3006,.307,-1.2217;3.6889,-.1379,-.9177;1.7174,-.5075,1.1408;1.3825,-1.5455,-.7252;2.1864,1.3833,-.9917;2.0581,.1878,-2.2879;4.1375,-.1387,.5072;4.3585,-.532,-1.7136;2.9943,.2833,1.433;1.8558,-1.5492,1.4721;.8928,-.1093,1.7524;5.0144,.5213,.6528;4.4928,-1.1486,.7936;2.7976,1.3608,1.3014;3.2852,.1548,2.4871; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0306439727 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1654,-.1191,-.5094;-.48,1.3653,-.4378;-1.0335,-1.1044,-.5986;-1.9518,1.7649,-.4726;-.0048,1.7747,.4745;.0335,1.8624,-1.2782;-2.377,-1.6967,-.5937;-2.8123,1.3168,.7254;-1.9908,2.8637,-.554;-2.3981,1.3842,-1.4103;-3.2947,-1.2507,.5538;-2.8778,-1.4954,-1.564;-2.2749,-2.8001,-.5473;-3.8171,.1831,.4701;-2.1604,1.0406,1.5733;-3.3895,2.1881,1.0732;-4.1606,-1.9326,.5685;-2.7674,-1.3963,1.512;-4.3103,.3425,-.5068;-4.6192,.2741,1.2238;1.3061,-.5123,-.3584;2.2974,.3024,-1.2223;3.6994,-.124,-.9238;1.7178,-.5034,1.1455;1.3747,-1.545,-.7194;2.1756,1.3833,-1.0063;2.0514,.1713,-2.2874;4.1374,-.144,.5078;4.3266,-.5186,-1.6901;2.9968,.2846,1.4339;1.8461,-1.5419,1.4907;.8938,-.091,1.7488;5.0246,.5026,.6604;4.476,-1.1636,.7879;2.8037,1.3621,1.2952;3.2899,.1627,2.4884; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0306395428 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1681,-.1205,-.5077;-.4801,1.362,-.4382;-1.0312,-1.1081,-.5996;-1.9532,1.7564,-.4776;-.0082,1.7728,.4746;.0343,1.8576,-1.2787;-2.3801,-1.6873,-.6037;-2.8116,1.3177,.7252;-1.996,2.8526,-.5717;-2.3975,1.3639,-1.4096;-3.2935,-1.2501,.5513;-2.8792,-1.4659,-1.5677;-2.2884,-2.7895,-.5761;-3.8181,.1837,.4802;-2.1582,1.0458,1.5734;-3.3872,2.1915,1.0687;-4.1595,-1.9324,.5657;-2.7621,-1.4024,1.5062;-4.3262,.3457,-.4878;-4.6078,.2709,1.246;1.3087,-.5146,-.355;2.2975,.3002,-1.2233;3.6906,-.1232,-.9176;1.7184,-.4969,1.1492;1.3898,-1.5569,-.704;2.1738,1.38,-1.0128;2.0539,.1629,-2.2872;4.1377,-.1477,.5065;4.3777,-.4549,-1.7222;3.0012,.2869,1.4333;1.8408,-1.5349,1.4986;.8985,-.0755,1.7553;5.0326,.4864,.663;4.4652,-1.1715,.7826;2.8117,1.3645,1.2916;3.2942,.1659,2.4877; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0306509700 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1607,-.1282,-.5041;-.4833,1.3555,-.4398;-1.0314,-1.1116,-.6026;-1.9569,1.7456,-.484;-.0149,1.774,.4723;.0311,1.8514,-1.2805;-2.3877,-1.675,-.6153;-2.8121,1.319,.726;-1.9993,2.8404,-.582;-2.4022,1.3523,-1.4128;-3.2952,-1.2471,.5484;-2.8838,-1.4507,-1.5755;-2.2985,-2.774,-.5914;-3.8217,.1864,.4927;-2.1546,1.0502,1.572;-3.3838,2.1959,1.0679;-4.1602,-1.9303,.5629;-2.7579,-1.4078,1.499;-4.334,.3496,-.4717;-4.6064,.272,1.2614;1.3104,-.5175,-.3482;2.2928,.2938,-1.221;3.7043,-.1095,-.9263;1.7184,-.4902,1.1555;1.3932,-1.5586,-.6931;2.1648,1.3741,-1.0134;2.0507,.1549,-2.285;4.1378,-.1528,.5067;4.3853,-.425,-1.7182;3.0049,.2882,1.4345;1.8407,-1.5275,1.5063;.8995,-.0685,1.7593;5.0348,.4755,.6663;4.4599,-1.1784,.7791;2.8207,1.3669,1.2937;3.2995,.1642,2.488; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0306884798 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.161,-.1328,-.5034;-.484,1.3498,-.4427;-1.0274,-1.1181,-.6028;-1.9595,1.7351,-.489;-.0182,1.772,.4676;.0282,1.8429,-1.2861;-2.3922,-1.663,-.6267;-2.8107,1.3192,.7269;-2.0077,2.8301,-.6047;-2.4057,1.3229,-1.4134;-3.2943,-1.2457,.5451;-2.8887,-1.3943,-1.5871;-2.329,-2.7733,-.6377;-3.8228,.1875,.5039;-2.15,1.0534,1.5713;-3.3781,2.2002,1.066;-4.1601,-1.9282,.557;-2.7525,-1.4139,1.4909;-4.3545,.3573,-.4508;-4.5944,.2685,1.2899;1.3131,-.5189,-.3428;2.2969,.2944,-1.223;3.6935,-.1072,-.9187;1.7208,-.4831,1.1615;1.3953,-1.5603,-.6832;2.157,1.3747,-1.0212;2.0466,.1437,-2.2844;4.1392,-.1558,.5029;4.3863,-.3863,-1.7201;3.0112,.2908,1.4354;1.8375,-1.5173,1.5236;.9022,-.0513,1.7599;5.0431,.4617,.6646;4.4485,-1.1883,.7695;2.8332,1.3706,1.2956;3.31,.1655,2.4879; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0306948095 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1601,-.1383,-.5008;-.4854,1.3433,-.4464;-1.0287,-1.1221,-.6073;-1.9618,1.7247,-.4945;-.0186,1.7699,.4616;.0264,1.834,-1.2917;-2.3981,-1.6516,-.6387;-2.8089,1.3194,.7284;-2.012,2.8181,-.6183;-2.4075,1.3062,-1.4138;-3.2955,-1.243,.5405;-2.8882,-1.3888,-1.59;-2.3325,-2.7504,-.6476;-3.8252,.1899,.5162;-2.1459,1.0551,1.5715;-3.3727,2.2034,1.0653;-4.1604,-1.9265,.5527;-2.7482,-1.4193,1.4824;-4.3693,.3635,-.431;-4.5854,.2667,1.3125;1.314,-.5214,-.3361;2.2892,.2893,-1.2183;3.7041,-.0955,-.926;1.7211,-.4753,1.1676;1.4021,-1.5644,-.6722;2.1501,1.373,-1.0255;2.0446,.1375,-2.2804;4.1394,-.162,.5043;4.4026,-.3435,-1.7302;3.0168,.2919,1.4373;1.8265,-1.5082,1.5376;.9059,-.0299,1.761;5.0512,.4458,.6669;4.4399,-1.1981,.7674;2.8424,1.3719,1.2928;3.3161,.1697,2.4899; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0307293614 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1553,-.1462,-.4984;-.4888,1.3361,-.4524;-1.0258,-1.1289,-.6072;-1.9656,1.7144,-.4994;-.0226,1.772,.4525;.0201,1.8234,-1.3014;-2.4059,-1.6384,-.6514;-2.8071,1.3188,.7305;-2.0152,2.8049,-.6283;-2.4149,1.2926,-1.4131;-3.2968,-1.2415,.5378;-2.8962,-1.3326,-1.6026;-2.3636,-2.7487,-.696;-3.8265,.1915,.5277;-2.139,1.0558,1.57;-3.3656,2.2059,1.0678;-4.1623,-1.9243,.5475;-2.7451,-1.4273,1.4752;-4.3768,.3681,-.4123;-4.5784,.2662,1.3286;1.317,-.522,-.3298;2.2896,.2882,-1.2177;3.7016,-.0906,-.9243;1.7215,-.4653,1.1741;1.411,-1.5691,-.6565;2.1475,1.3682,-1.023;2.0415,.1332,-2.2782;4.1419,-.1655,.5015;4.4072,-.3106,-1.7295;3.0232,.2936,1.4381;1.8184,-1.4962,1.5506;.9108,-.0097,1.7657;5.0559,.4347,.6663;4.4344,-1.2038,.7608;2.8549,1.3744,1.2931;3.3241,.1699,2.4899; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0307460178 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1559,-.1509,-.4983;-.4899,1.3302,-.4577;-1.0268,-1.1324,-.6128;-1.9689,1.7029,-.5048;-.0223,1.7712,.443;.0149,1.8134,-1.3115;-2.4102,-1.6268,-.6646;-2.8031,1.3177,.7338;-2.028,2.7956,-.6562;-2.4192,1.2574,-1.4128;-3.2978,-1.2399,.5303;-2.8936,-1.3208,-1.6066;-2.3698,-2.7251,-.71;-3.8281,.1936,.5417;-2.1308,1.0542,1.5698;-3.3559,2.2084,1.0717;-4.1638,-1.9222,.5382;-2.7416,-1.4354,1.463;-4.4049,.3809,-.3863;-4.5623,.2609,1.3667;1.3191,-.5225,-.3223;2.2882,.2877,-1.2153;3.699,-.0871,-.9226;1.7233,-.4555,1.1813;1.4149,-1.5683,-.6463;2.1403,1.3718,-1.0301;2.037,.1239,-2.2751;4.1434,-.1703,.5;4.4059,-.2843,-1.731;3.0308,.2959,1.4403;1.8116,-1.4832,1.5693;.9142,.0119,1.7651;5.0644,.4205,.6646;4.4258,-1.214,.7544;2.8695,1.3778,1.2959;3.3349,.1701,2.491; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0307766440 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.157,-.1553,-.4968;-.4923,1.3248,-.4661;-1.0247,-1.1399,-.6105;-1.9717,1.6952,-.509;-.0218,1.7717,.4298;.0092,1.803,-1.3247;-2.416,-1.616,-.6735;-2.7996,1.316,.7348;-2.0294,2.7816,-.6559;-2.4245,1.2566,-1.4109;-3.2997,-1.2391,.5282;-2.8968,-1.2682,-1.6144;-2.3989,-2.725,-.756;-3.8275,.1943,.5512;-2.1214,1.0511,1.5657;-3.3461,2.209,1.0756;-4.1671,-1.9196,.5304;-2.7422,-1.4441,1.4575;-4.4048,.383,-.3692;-4.554,.2598,1.3751;1.3184,-.5239,-.3162;2.2838,.2838,-1.2105;3.7076,-.0776,-.9284;1.7224,-.4462,1.1868;1.4192,-1.5708,-.6355;2.1344,1.3687,-1.0296;2.0337,.1208,-2.2696;4.1436,-.1763,.5004;4.4237,-.2405,-1.7421;3.0359,.2968,1.442;1.7994,-1.4706,1.5862;.9173,.0367,1.7643;5.0712,.4047,.6658;4.4167,-1.2232,.7517;2.8819,1.3798,1.2971;3.3421,.1702,2.4922; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302777713 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4157,-.0736,-.5759;-.4749,1.4067,-.4651;-1.173,-1.0445,-.6248;-1.9334,1.8812,-.4209;.0613,1.7418,.4413;.0377,1.8883,-1.313;-2.3841,-1.8533,-.5112;-2.8005,1.3099,.7209;-1.9198,2.9811,-.3447;-2.4056,1.6504,-1.3906;-3.3146,-1.289,.5776;-2.909,-1.858,-1.4828;-2.1606,-2.9105,-.2837;-3.7812,.1615,.3925;-2.1532,1.0083,1.5635;-3.412,2.14,1.1083;-4.2057,-1.9373,.6253;-2.8119,-1.3837,1.5553;-4.1674,.2936,-.6344;-4.6567,.2879,1.0499;1.6067,-.5473,-.4141;2.3611,.4627,-1.2401;3.5554,-.2911,-.842;1.7868,-.5369,1.1004;1.4706,-1.514,-.8941;2.2905,1.4976,-.88;2.11,.4188,-2.3059;4.1517,-.1032,.5208;3.9482,-1.0601,-1.5115;3.0186,.2939,1.4749;1.9172,-1.5737,1.4501;.8948,-.1507,1.6213;4.9547,.659,.5368;4.6149,-1.0464,.8559;2.789,1.3652,1.3557;3.2973,.1576,2.531; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302770039 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4374,-.0713,-.5775;-.4722,1.4067,-.4653;-1.1735,-1.0412,-.6245;-1.9331,1.8811,-.4207;.0633,1.741,.4411;.0389,1.8887,-1.3131;-2.3829,-1.8554,-.511;-2.8004,1.3099,.7209;-1.918,2.9812,-.3441;-2.4046,1.6505,-1.3905;-3.314,-1.289,.5774;-2.907,-1.8576,-1.4828;-2.1618,-2.9123,-.2839;-3.781,.1615,.3924;-2.1533,1.0085,1.5635;-3.4119,2.1403,1.1079;-4.2051,-1.9374,.6245;-2.8119,-1.3838,1.5554;-4.1674,.2937,-.6345;-4.6565,.2876,1.0499;1.6435,-.5545,-.4141;2.3602,.4697,-1.2433;3.5389,-.2975,-.8362;1.787,-.5369,1.1;1.4519,-1.5074,-.9;2.2877,1.5039,-.8837;2.1085,.4226,-2.3084;4.1513,-.1026,.5207;3.9424,-1.0565,-1.5116;3.0189,.2944,1.4759;1.9156,-1.5733,1.4515;.8928,-.1487,1.6168;4.9535,.6598,.5356;4.614,-1.0463,.8551;2.789,1.3656,1.3556;3.297,.1593,2.5324; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302717757 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4549,-.0646,-.5789;-.4705,1.4069,-.4655;-1.1773,-1.0426,-.6242;-1.9325,1.8816,-.4205;.0658,1.7387,.4411;.0405,1.888,-1.3137;-2.3824,-1.8575,-.5108;-2.8003,1.31,.7208;-1.9174,2.9815,-.3436;-2.4033,1.6508,-1.3906;-3.3135,-1.2892,.5771;-2.906,-1.8584,-1.4828;-2.1617,-2.9143,-.2837;-3.7808,.1614,.3922;-2.1534,1.0087,1.5637;-3.4117,2.1404,1.1073;-4.2047,-1.9373,.6239;-2.8119,-1.3839,1.5554;-4.1673,.2937,-.6345;-4.6561,.2873,1.0499;1.681,-.5619,-.4149;2.3579,.4776,-1.2466;3.5227,-.3057,-.8297;1.7881,-.5365,1.0995;1.4353,-1.4987,-.9067;2.2864,1.5119,-.8875;2.1069,.4268,-2.3113;4.1506,-.1017,.5208;3.9363,-1.0516,-1.5129;3.0192,.2948,1.4774;1.9136,-1.5726,1.4539;.8899,-.1464,1.6079;4.9521,.6607,.5313;4.613,-1.0459,.8539;2.7888,1.366,1.3558;3.2972,.1612,2.534; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302680266 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.472,-.0586,-.5805;-.4694,1.4078,-.4657;-1.1809,-1.0435,-.624;-1.932,1.8826,-.4202;.0682,1.7359,.4413;.0419,1.887,-1.3145;-2.3827,-1.8601,-.5105;-2.8001,1.3101,.7207;-1.9178,2.9825,-.343;-2.4021,1.6515,-1.3905;-3.3131,-1.2895,.5768;-2.9062,-1.8603,-1.4826;-2.1614,-2.9163,-.2832;-3.7805,.1613,.392;-2.1536,1.0089,1.5639;-3.4117,2.1406,1.1069;-4.2046,-1.9371,.6237;-2.8118,-1.384,1.5553;-4.1673,.2938,-.6346;-4.6557,.2869,1.0499;1.7184,-.5698,-.4162;2.3554,.4863,-1.2498;3.5066,-.3149,-.8229;1.7899,-.536,1.099;1.4244,-1.4891,-.9123;2.2862,1.5199,-.8899;2.105,.4308,-2.3141;4.1495,-.1007,.5209;3.9315,-1.0467,-1.5146;3.0196,.2955,1.4793;1.9118,-1.5716,1.4567;.8866,-.1441,1.5962;4.9505,.6615,.5248;4.6125,-1.045,.8531;2.7887,1.3665,1.3567;3.2979,.1628,2.5358; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302648353 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4882,-.053,-.5821;-.4686,1.4091,-.4659;-1.1843,-1.0445,-.6239;-1.9315,1.8841,-.4198;.0704,1.7331,.4413;.0432,1.8863,-1.3152;-2.3833,-1.863,-.5103;-2.7998,1.3102,.7206;-1.9184,2.9839,-.3423;-2.4008,1.6525,-1.3904;-3.3128,-1.2899,.5766;-2.9067,-1.8629,-1.4823;-2.1613,-2.9186,-.2824;-3.7801,.1612,.3917;-2.1537,1.0093,1.5641;-3.4117,2.1406,1.1065;-4.2047,-1.9369,.6238;-2.8116,-1.3842,1.5551;-4.1672,.2938,-.6348;-4.6551,.2865,1.0499;1.7556,-.5781,-.4177;2.353,.4955,-1.253;3.4901,-.3248,-.8159;1.792,-.5354,1.0983;1.4137,-1.4789,-.9178;2.2862,1.5282,-.8915;2.1027,.4356,-2.3168;4.1484,-.0997,.5211;3.9271,-1.0412,-1.5163;3.0202,.2962,1.4816;1.9099,-1.5702,1.4599;.8831,-.1416,1.5826;4.9486,.6626,.5171;4.6124,-1.0437,.8526;2.7886,1.3672,1.3583;3.299,.1642,2.5378; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302633748 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5036,-.0478,-.5838;-.4682,1.4106,-.4661;-1.1877,-1.0455,-.6239;-1.9312,1.8859,-.4194;.0725,1.7304,.4414;.0443,1.8857,-1.3159;-2.3842,-1.8661,-.51;-2.7996,1.3104,.7205;-1.9192,2.9856,-.3414;-2.3998,1.6541,-1.3902;-3.3126,-1.2904,.5764;-2.9076,-1.8662,-1.482;-2.1614,-2.9211,-.2813;-3.7796,.1611,.3914;-2.1537,1.0096,1.5643;-3.4119,2.1406,1.1062;-4.205,-1.9366,.6243;-2.8113,-1.3845,1.5548;-4.1671,.2938,-.635;-4.6544,.2861,1.0499;1.7924,-.5868,-.4195;2.3507,.5051,-1.2562;3.4731,-.3352,-.8087;1.7945,-.5348,1.0973;1.4062,-1.4679,-.922;2.2865,1.5363,-.8919;2.1003,.4411,-2.3193;4.1471,-.0986,.5212;3.9231,-1.0356,-1.5177;3.0208,.2972,1.4842;1.9082,-1.5686,1.4635;.8796,-.139,1.5675;4.9464,.6637,.5081;4.6126,-1.042,.8523;2.7887,1.368,1.3604;3.3004,.1653,2.5401; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302627936 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5183,-.0426,-.5856;-.4682,1.4123,-.4664;-1.1911,-1.0467,-.6241;-1.931,1.8881,-.4189;.0743,1.7276,.4414;.0452,1.8852,-1.3166;-2.3854,-1.8695,-.5097;-2.7994,1.3106,.7204;-1.9203,2.9878,-.3402;-2.3989,1.6561,-1.3899;-3.3125,-1.2911,.5762;-2.9089,-1.8701,-1.4816;-2.1617,-2.9238,-.2799;-3.779,.1609,.391;-2.1537,1.0101,1.5644;-3.4122,2.1404,1.1061;-4.2055,-1.9363,.6251;-2.811,-1.3848,1.5546;-4.1668,.2938,-.6352;-4.6537,.2858,1.0497;1.8287,-.5958,-.4216;2.3487,.515,-1.2593;3.4559,-.3462,-.8014;1.7975,-.5341,1.096;1.4008,-1.4571,-.9256;2.2872,1.5442,-.8907;2.0978,.4475,-2.3217;4.1457,-.0974,.5212;3.9189,-1.03,-1.5184;3.0216,.2983,1.4871;1.9064,-1.5666,1.4676;.8761,-.1363,1.5504;4.9438,.6651,.4975;4.6132,-1.0398,.8523;2.7889,1.3691,1.3633;3.302,.1661,2.5426; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302631866 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5331,-.0376,-.5877;-.4686,1.4144,-.4668;-1.1947,-1.0479,-.6243;-1.931,1.891,-.4182;.0759,1.7249,.4413;.0459,1.8848,-1.3174;-2.3869,-1.8732,-.5094;-2.7991,1.311,.7203;-1.9215,2.9906,-.3387;-2.3983,1.6591,-1.3896;-3.3125,-1.2918,.5761;-2.9106,-1.875,-1.4811;-2.1621,-2.9269,-.278;-3.7783,.1606,.3905;-2.1536,1.0106,1.5644;-3.4127,2.1401,1.1062;-4.2063,-1.9358,.6263;-2.8106,-1.3851,1.5543;-4.1664,.2937,-.6356;-4.6528,.2854,1.0494;1.8645,-.6052,-.4238;2.3471,.525,-1.262;3.439,-.3576,-.7942;1.8011,-.5333,1.0943;1.3999,-1.4469,-.9282;2.2886,1.5516,-.8875;2.0951,.455,-2.3238;4.1441,-.0961,.5211;3.9145,-1.0252,-1.5185;3.0226,.2997,1.4904;1.9048,-1.5643,1.4724;.8727,-.1336,1.5309;4.9406,.6667,.4851;4.6143,-1.0371,.8527;2.7894,1.3704,1.367;3.304,.1666,2.5454; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302619483 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5488,-.0322,-.5902;-.4696,1.4169,-.4673;-1.1989,-1.0495,-.6248;-1.9313,1.8949,-.4174;.0773,1.7219,.4411;.0462,1.8848,-1.3182;-2.3888,-1.8777,-.5089;-2.7989,1.3116,.7201;-1.9231,2.9943,-.3364;-2.3981,1.6635,-1.389;-3.3127,-1.2928,.576;-2.9128,-1.8813,-1.4804;-2.1626,-2.9304,-.2754;-3.7774,.1603,.3899;-2.1533,1.0113,1.5643;-3.4135,2.1397,1.1065;-4.2075,-1.9354,.628;-2.8102,-1.3856,1.5539;-4.1657,.2935,-.6361;-4.6518,.285,1.0489;1.8995,-.6154,-.4259;2.3461,.5349,-1.2641;3.4237,-.3692,-.7872;1.8056,-.5327,1.092;1.4014,-1.4385,-.9309;2.2909,1.5582,-.8813;2.0924,.4643,-2.3251;4.1422,-.0947,.5209;3.9101,-1.0217,-1.5178;3.024,.3015,1.4943;1.9032,-1.5614,1.4782;.8694,-.1305,1.5078;4.9366,.6688,.4704;4.6164,-1.0334,.8537;2.7903,1.3722,1.3722;3.3065,.1664,2.5487; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302554887 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.567,-.0262,-.5936;-.4716,1.4203,-.4681;-1.2043,-1.0512,-.6258;-1.9321,1.9006,-.4161;.0781,1.7184,.4405;.0456,1.8853,-1.3194;-2.3915,-1.8836,-.5082;-2.7987,1.3125,.72;-1.925,2.9998,-.3324;-2.3988,1.6709,-1.3882;-3.3133,-1.2943,.5761;-2.9162,-1.8905,-1.4792;-2.1633,-2.935,-.2714;-3.7761,.1599,.3889;-2.1527,1.0124,1.564;-3.4149,2.1389,1.1075;-4.2095,-1.9346,.6307;-2.8097,-1.3862,1.5535;-4.1645,.2931,-.6371;-4.6506,.2847,1.0478;1.9322,-.6271,-.4277;2.3465,.5442,-1.2647;3.4124,-.3808,-.7813;1.8116,-.5322,1.0888;1.4116,-1.4337,-.9323;2.2951,1.5628,-.8701;2.0899,.4766,-2.3251;4.1405,-.0929,.5206;3.9078,-1.0204,-1.5168;3.026,.3039,1.4989;1.9018,-1.5576,1.486;.8668,-.1268,1.4801;4.9317,.672,.4528;4.6202,-1.0279,.8559;2.7918,1.3748,1.3798;3.31,.165,2.5523; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0302261493 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5888,-.0192,-.5986;-.4759,1.4247,-.4699;-1.2122,-1.0536,-.6277;-1.934,1.9099,-.4141;.078,1.7138,.4391;.0439,1.8865,-1.3213;-2.3955,-1.8921,-.5067;-2.7987,1.314,.7199;-1.9271,3.0088,-.3243;-2.4017,1.6854,-1.3868;-3.3144,-1.2965,.5765;-2.9215,-1.9058,-1.477;-2.1637,-2.9416,-.2642;-3.7741,.1591,.3872;-2.1516,1.0142,1.5631;-3.4176,2.1373,1.1096;-4.2127,-1.9336,.6352;-2.8092,-1.3872,1.5532;-4.1617,.2921,-.6391;-4.6491,.2843,1.0453;1.9584,-.6403,-.4286;2.3497,.5501,-1.262;3.4108,-.3908,-.7779;1.8195,-.5324,1.0847;1.4129,-1.4345,-.9375;2.3019,1.563,-.851;2.0887,.4937,-2.3219;4.1404,-.09,.5202;3.9109,-1.0217,-1.5162;3.029,.3071,1.5039;1.9004,-1.5528,1.4974;.8653,-.1222,1.4466;4.9262,.6781,.4334;4.6282,-1.0191,.8603;2.7946,1.3785,1.3916;3.3148,.1612,2.556; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0301846931 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6125,-.014,-.6056;-.4822,1.4291,-.4728;-1.2222,-1.0542,-.6312;-1.9377,1.9217,-.411;.0739,1.7103,.437;.039,1.8892,-1.3239;-2.4002,-1.9013,-.5048;-2.7994,1.3162,.7202;-1.9284,3.0199,-.3113;-2.4093,1.7072,-1.3842;-3.3163,-1.299,.5773;-2.9293,-1.9243,-1.4733;-2.1623,-2.9472,-.2544;-3.7719,.1583,.385;-2.1502,1.0162,1.5616;-3.4218,2.135,1.1141;-4.2172,-1.9322,.6412;-2.8093,-1.3881,1.5534;-4.1571,.2905,-.6423;-4.6486,.2844,1.0405;1.9738,-.6526,-.4296;2.356,.5505,-1.256;3.4174,-.3972,-.7776;1.8263,-.5328,1.0812;1.4594,-1.4492,-.9279;2.311,1.5545,-.8257;2.0916,.5061,-2.3151;4.1438,-.0858,.5196;3.9306,-1.0206,-1.518;3.0329,.3095,1.5066;1.9024,-1.5487,1.5043;.8699,-.121,1.429;4.9238,.6865,.4249;4.6407,-1.0082,.8657;2.7983,1.3815,1.4032;3.3202,.1538,2.5567; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0301109523 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6286,-.0075,-.6119;-.4906,1.4322,-.4769;-1.2314,-1.0567,-.6351;-1.9418,1.9342,-.4076;.0706,1.703,.433;.0336,1.8909,-1.3276;-2.4048,-1.91,-.5017;-2.8009,1.3182,.7202;-1.9256,3.0316,-.2893;-2.4201,1.7403,-1.382;-3.3185,-1.3012,.5787;-2.9369,-1.9503,-1.4681;-2.1601,-2.9528,-.2393;-3.77,.1575,.382;-2.1488,1.0188,1.5597;-3.4273,2.1319,1.1188;-4.222,-1.9305,.6477;-2.8102,-1.3885,1.5542;-4.1494,.2878,-.6478;-4.6502,.2849,1.0322;1.9876,-.6621,-.4297;2.3617,.5468,-1.2496;3.4279,-.4004,-.7767;1.8328,-.5352,1.0783;1.4173,-1.4581,-.9461;2.3161,1.5454,-.8033;2.0964,.522,-2.3094;4.1494,-.0806,.52;3.9418,-1.0183,-1.5166;3.0367,.3102,1.5081;1.9017,-1.5456,1.5162;.8699,-.1162,1.4021;4.9203,.7005,.417;4.6583,-.9944,.8705;2.8027,1.3835,1.4157;3.3255,.1463,2.557; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0300632029 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6485,-.0052,-.6209;-.4987,1.4353,-.4816;-1.2429,-1.0556,-.6406;-1.9461,1.9483,-.4019;.0677,1.6981,.4274;.0277,1.8919,-1.3319;-2.4083,-1.9193,-.4974;-2.8028,1.3206,.7212;-1.9205,3.0429,-.2686;-2.4289,1.769,-1.3772;-3.3205,-1.3035,.5808;-2.9417,-1.9691,-1.4624;-2.1547,-2.9567,-.2266;-3.7678,.1565,.378;-2.1493,1.0202,1.5592;-3.4327,2.1297,1.1233;-4.2253,-1.9301,.6521;-2.8119,-1.3879,1.5564;-4.141,.285,-.6543;-4.6527,.2854,1.0219;1.9967,-.6716,-.4322;2.3688,.5445,-1.2435;3.4358,-.4038,-.7741;1.8384,-.5373,1.0759;1.4594,-1.4657,-.9406;2.3173,1.5401,-.7975;2.1056,.5207,-2.3037;4.1579,-.0746,.5212;3.9495,-1.019,-1.5156;3.0417,.3096,1.5092;1.901,-1.5455,1.5193;.8762,-.115,1.3944;4.9214,.7132,.4178;4.6746,-.9834,.8728;2.8048,1.382,1.4189;3.3286,.1431,2.5577; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0299906603 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6677,.0005,-.6311;-.5094,1.4386,-.4874;-1.2544,-1.0561,-.6469;-1.952,1.9619,-.3956;.0626,1.6943,.4202;.0169,1.8957,-1.3375;-2.413,-1.9273,-.493;-2.8063,1.3233,.723;-1.9195,3.0542,-.2509;-2.4401,1.7939,-1.37;-3.3232,-1.3056,.5834;-2.9497,-1.9846,-1.4556;-2.1507,-2.9605,-.2168;-3.7666,.1557,.3736;-2.1516,1.0213,1.5596;-3.4398,2.1273,1.1295;-4.2297,-1.9294,.6575;-2.8145,-1.3867,1.5593;-4.1329,.282,-.6614;-4.6564,.2858,1.0107;2.0116,-.679,-.4297;2.3762,.5386,-1.2403;3.447,-.4051,-.7725;1.8455,-.5411,1.0753;1.466,-1.475,-.9384;2.3182,1.5332,-.7904;2.1146,.5133,-2.3003;4.1656,-.0701,.5228;3.981,-1.0035,-1.5233;3.0466,.3088,1.5093;1.9097,-1.5485,1.5171;.8853,-.1213,1.3985;4.9254,.7211,.4218;4.6871,-.9756,.8762;2.8058,1.3803,1.4189;3.332,.142,2.5579; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0299303970 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6822,.0028,-.6417;-.5193,1.441,-.4939;-1.266,-1.0554,-.6534;-1.9573,1.9748,-.3886;.0616,1.6858,.4111;.0039,1.8987,-1.3459;-2.4172,-1.9348,-.4881;-2.8101,1.3255,.725;-1.9157,3.0652,-.2236;-2.4537,1.8298,-1.3631;-3.3259,-1.3069,.5864;-2.9593,-2.0105,-1.4469;-2.1457,-2.9637,-.2002;-3.7656,.1549,.3686;-2.1546,1.0232,1.5608;-3.4484,2.124,1.1353;-4.2343,-1.9276,.665;-2.8169,-1.3845,1.5624;-4.12,.278,-.6711;-4.6626,.2866,.9949;2.0183,-.687,-.4312;2.3831,.5348,-1.2368;3.4615,-.4037,-.7713;1.8545,-.5463,1.074;1.4804,-1.4796,-.9431;2.3191,1.5289,-.7847;2.1227,.5149,-2.2982;4.1742,-.0655,.5257;3.9679,-1.0189,-1.5049;3.0519,.3081,1.5117;1.9149,-1.5508,1.5275;.8836,-.1206,1.3767;4.9263,.7338,.4165;4.7043,-.965,.8808;2.8078,1.379,1.423;3.3375,.1427,2.5609; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298023215 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7113,.0091,-.6642;-.5375,1.4457,-.5078;-1.2872,-1.0538,-.667;-1.9675,1.9968,-.372;.0589,1.6787,.3901;-.0214,1.9069,-1.3625;-2.4241,-1.9473,-.4769;-2.8194,1.3282,.7304;-1.9055,3.0794,-.1748;-2.4768,1.8886,-1.3436;-3.3309,-1.3075,.5929;-2.9719,-2.0481,-1.4291;-2.1331,-2.9641,-.1708;-3.7658,.1538,.3568;-2.1641,1.0217,1.5649;-3.4639,2.1183,1.1468;-4.2397,-1.9263,.6789;-2.8207,-1.375,1.5691;-4.0939,.2703,-.6922;-4.6789,.2894,.9587;2.0405,-.6986,-.4286;2.3963,.525,-1.2338;3.4822,-.4042,-.7683;1.8672,-.5543,1.0741;1.4989,-1.4972,-.9364;2.3241,1.5167,-.78;2.1396,.5012,-2.2951;4.1889,-.0566,.5295;4.0074,-1.0091,-1.5045;3.0609,.3057,1.5132;1.9343,-1.5584,1.5222;.9013,-.1376,1.3867;4.9303,.7508,.4263;4.7307,-.948,.8867;2.8106,1.3753,1.4278;3.3448,.1365,2.562; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297372409 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7224,.0116,-.6771;-.548,1.4475,-.5158;-1.2976,-1.0527,-.6747;-1.9726,2.0079,-.3625;.0595,1.6696,.3777;-.0365,1.9113,-1.3725;-2.4272,-1.9528,-.4704;-2.8244,1.329,.7337;-1.9006,3.0873,-.145;-2.4906,1.9231,-1.3328;-3.3334,-1.3074,.5968;-2.9806,-2.0725,-1.4181;-2.1268,-2.9646,-.1529;-3.7659,.1533,.35;-2.1699,1.0197,1.5678;-3.4727,2.1142,1.154;-4.2427,-1.9247,.6884;-2.8226,-1.3682,1.5731;-4.0778,.2659,-.7046;-4.6882,.2907,.9369;2.0489,-.7031,-.4303;2.4031,.5216,-1.2332;3.4859,-.4089,-.7613;1.8778,-.5602,1.0729;1.5142,-1.4993,-.9418;2.3256,1.5149,-.7815;2.1483,.4988,-2.2956;4.1975,-.0515,.5327;4.0299,-.9969,-1.5109;3.0669,.305,1.5161;1.942,-1.5627,1.5315;.9003,-.1389,1.3651;4.9331,.7632,.4202;4.7463,-.9384,.891;2.812,1.3736,1.4318;3.351,.1378,2.5654; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0296718207 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7378,.0137,-.6906;-.5574,1.4495,-.5232;-1.3095,-1.0493,-.6826;-1.9784,2.0169,-.3535;.0563,1.6646,.3674;-.0499,1.9169,-1.38;-2.4304,-1.9574,-.4644;-2.8299,1.3293,.7371;-1.8965,3.0921,-.1224;-2.5025,1.9489,-1.3222;-3.336,-1.3067,.6006;-2.9868,-2.0884,-1.4084;-2.1199,-2.9629,-.139;-3.7673,.153,.3436;-2.1749,1.0168,1.5696;-3.4798,2.111,1.1607;-4.2446,-1.924,.6956;-2.8242,-1.362,1.5766;-4.0659,.2624,-.7146;-4.6966,.2919,.9189;2.0647,-.7093,-.4284;2.4096,.5168,-1.2322;3.4975,-.408,-.7609;1.884,-.5643,1.0736;1.5251,-1.5101,-.9378;2.3281,1.5085,-.7794;2.1559,.4917,-2.2943;4.205,-.0469,.5348;4.0336,-1.0047,-1.4996;3.0714,.304,1.5168;1.9545,-1.5669,1.5262;.9167,-.1525,1.3807;4.9363,.7697,.4286;4.7581,-.9312,.8943;2.8129,1.3717,1.4327;3.3543,.1363,2.5661; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0296025541 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.752,.0187,-.7046;-.5673,1.4522,-.5308;-1.3182,-1.0528,-.6889;-1.9831,2.0267,-.3446;.0569,1.6565,.3556;-.063,1.9225,-1.3884;-2.4343,-1.9628,-.4576;-2.8347,1.3299,.7402;-1.8923,3.0974,-.0975;-2.5125,1.977,-1.3104;-3.339,-1.3053,.6045;-2.9934,-2.1095,-1.3975;-2.1159,-2.9625,-.1218;-3.7683,.1533,.337;-2.1802,1.0137,1.5717;-3.4868,2.1076,1.1678;-4.2475,-1.9221,.705;-2.826,-1.354,1.5803;-4.0509,.259,-.7262;-4.7062,.2943,.8979;2.0675,-.715,-.4269;2.4171,.5116,-1.2307;3.5126,-.4053,-.7603;1.8931,-.5703,1.0744;1.5398,-1.5162,-.9404;2.3293,1.5048,-.7795;2.1638,.4883,-2.2935;4.212,-.0442,.5378;4.0616,-.9875,-1.5089;3.0766,.3026,1.5195;1.9611,-1.5712,1.5336;.9124,-.153,1.363;4.9376,.7785,.4256;4.7715,-.9236,.898;2.8146,1.3695,1.4365;3.3599,.1356,2.5691; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0295472980 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7622,.0182,-.7168;-.5765,1.4525,-.5383;-1.3294,-1.0461,-.6973;-1.9885,2.0344,-.335;.0545,1.6514,.3432;-.0802,1.9277,-1.3978;-2.4364,-1.9659,-.4512;-2.84,1.3294,.7441;-1.8866,3.1007,-.0705;-2.5269,2.0064,-1.2983;-3.3415,-1.3042,.6084;-3.0007,-2.1281,-1.3859;-2.1076,-2.9591,-.1054;-3.7698,.153,.3305;-2.1857,1.0086,1.5741;-3.4938,2.1032,1.1769;-4.2495,-1.9208,.7138;-2.8283,-1.3457,1.5843;-4.0352,.2552,-.7376;-4.7168,.2964,.8755;2.0871,-.7207,-.4295;2.4224,.5085,-1.2308;3.5141,-.4088,-.7543;1.8996,-.5738,1.0727;1.5512,-1.5242,-.9386;2.3294,1.4996,-.7796;2.1737,.4786,-2.2938;4.2201,-.0379,.5405;4.0635,-.9941,-1.4945;3.081,.3016,1.5207;1.9696,-1.5742,1.5322;.923,-.1619,1.362;4.9418,.787,.4342;4.7826,-.9154,.9003;2.8156,1.3677,1.4386;3.3633,.1335,2.5702; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0294730312 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7766,.0243,-.7307;-.5864,1.4561,-.5467;-1.3367,-1.0512,-.7024;-1.9931,2.0433,-.3255;.0561,1.6461,.3299;-.0963,1.934,-1.4084;-2.4396,-1.9703,-.4444;-2.8445,1.3291,.7475;-1.8818,3.104,-.0449;-2.537,2.0344,-1.285;-3.3444,-1.3022,.6119;-3.005,-2.146,-1.3751;-2.1025,-2.9571,-.0895;-3.7709,.1535,.3231;-2.1903,1.003,1.5755;-3.4994,2.0989,1.1852;-4.2516,-1.919,.7212;-2.8305,-1.3376,1.5875;-4.0197,.2521,-.7489;-4.7256,.2986,.8531;2.0878,-.7249,-.426;2.4294,.5029,-1.2299;3.5313,-.4058,-.7554;1.9081,-.5796,1.073;1.5649,-1.5311,-.9388;2.3313,1.4952,-.7788;2.1813,.4756,-2.2938;4.2261,-.0354,.5434;4.0805,-.9914,-1.4963;3.0854,.3002,1.5227;1.9812,-1.5797,1.5306;.931,-.171,1.3643;4.9422,.7972,.4327;4.7967,-.9074,.9055;2.8163,1.3656,1.4421;3.3664,.1318,2.5725; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0294086079 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7877,.0228,-.7425;-.5951,1.4567,-.5546;-1.3501,-1.0421,-.7112;-1.9982,2.0499,-.3158;.0564,1.6421,.3151;-.1133,1.9385,-1.419;-2.442,-1.9737,-.4374;-2.8495,1.3282,.7517;-1.8785,3.1056,-.024;-2.5473,2.0562,-1.2715;-3.3477,-1.3009,.6157;-3.0111,-2.1646,-1.3636;-2.0949,-2.9541,-.0731;-3.7724,.1535,.3168;-2.1948,.9972,1.5774;-3.505,2.0946,1.1943;-4.2547,-1.9174,.7286;-2.8338,-1.3301,1.5916;-4.0051,.2492,-.7591;-4.7347,.3008,.8322;2.1062,-.7324,-.4278;2.4357,.499,-1.2297;3.5375,-.406,-.7521;1.9144,-.5839,1.0741;1.5768,-1.54,-.938;2.3327,1.4899,-.7799;2.1893,.4684,-2.2933;4.2331,-.0302,.5459;4.0987,-.9823,-1.4951;3.0892,.2995,1.5245;1.9885,-1.5834,1.536;.9292,-.1745,1.3546;4.9462,.801,.4391;4.8043,-.9007,.9079;2.816,1.3637,1.4438;3.3709,.1319,2.5742; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0293345327 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= 320 319 319 320 320 MxSgAt= 36 MxSgA2= 36. 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 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8007,.0317,-.7573;-.6068,1.4602,-.5642;-1.3526,-1.0523,-.7138;-2.0033,2.0585,-.3062;.0549,1.6377,.2999;-.1317,1.9458,-1.4303;-2.4445,-1.9763,-.4309;-2.8533,1.327,.7557;-1.8707,3.1096,.0088;-2.5632,2.0913,-1.2588;-3.3513,-1.2987,.6186;-3.0144,-2.1796,-1.3526;-2.0917,-2.9503,-.0584;-3.7734,.1543,.31;-2.1983,.9899,1.5786;-3.5099,2.0888,1.2053;-4.2583,-1.9147,.7347;-2.8386,-1.3224,1.5951;-3.9882,.2468,-.7699;-4.7442,.3041,.8089;2.1118,-.735,-.4274;2.4423,.4953,-1.2297;3.5459,-.4072,-.7481;1.9229,-.5892,1.0712;1.595,-1.5454,-.9385;2.334,1.4868,-.7803;2.199,.462,-2.2942;4.2399,-.0267,.5496;4.1022,-.9881,-1.4854;3.0935,.2981,1.526;1.9986,-1.5878,1.5327;.9426,-.1857,1.3555;4.9488,.8117,.442;4.8165,-.894,.9121;2.8168,1.3615,1.4457;3.3735,.1308,2.5763; 1 open 1 0 1 -545.869465297156 -545.927182266839 -0.057716969683 -545.989666512366 -0.062484245527 -545.998208332107 -0.008541819741 -545.999419792901 -0.001211460794 -546.000233692860 -0.000813899959 -546.000622520944 -0.000388828083 -546.000839767959 -0.000217247015 -546.000921371200 -0.000081603241 -546.000949842170 -0.000028470970 -546.000959261930 -0.000009419760 -546.000962544339 -0.000003282409 -546.000951645159 0.000010899180 -546.000952509923 -0.000000864763 -546.000952577463 -0.000000067540 -546.000952606793 -0.000000029330 -546.000952642497 -0.000000035704 -546.000952663469 -0.000000020972 -546.000952671288 -0.000000007819 -546.000952673374 -0.000000002086 -546.000952674569 -0.000000001194 -546.000952675337 -0.000000000768 -546.000952675513 -0.000000000176 -546.000952675535 -0.000000000022 -546.000952675548 -0.000000000013 -546.000952676 25 0.5191 5.391757776142e+02 -3.062971674493e+03 1.076686605481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 0.5191 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4500882012. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 105 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.44D-01 2.07D-01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 3.83D-02 8.35D-02. 105 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 2.70D-03 1.40D-02. 105 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 5.37D-05 1.17D-03. 105 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 6.63D-07 7.25D-05. 105 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 6.63D-09 7.52D-06. 105 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 5.81D-11 6.12D-07. 45 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 4.22D-13 4.92D-08. 4 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 2.89D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 784 with 111 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 235.611 23.556 162.924 -2.084 1.533 143.664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H C C H H C H H C H H H H H H C C C C H H H C H C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 1 1 1 13 1 13 1 1 1 1 1 1 0.16569 -0.05011 -0.14056 0.01317 0.00184 0.00214 0.02004 -0.00001 0.00052 -0.00012 -0.02678 -0.00316 -0.01203 0.00017 -0.00003 -0.00029 -0.00072 0.00031 -0.00004 0.00005 -0.03146 -0.01217 0.10374 0.01380 0.00749 0.00407 0.00053 -0.02742 -0.00919 0.00863 -0.00138 -0.00488 0.01618 0.00369 -0.00022 -0.00033 93.13589 -28.16565 -79.00917 7.40205 4.10313 4.79056 11.26274 -0.00828 1.15245 -0.25728 -15.05020 -7.07208 -26.89018 0.09833 -0.06236 -0.64934 -1.60361 0.69991 -0.08710 0.10270 -17.68460 -6.83810 58.31456 7.75538 16.74997 9.09103 1.17486 -15.41364 -20.54135 4.84914 -3.08191 -10.89652 36.16562 8.24524 -0.49637 -0.74730 33.23320 -10.05021 -28.19244 2.64124 1.46410 1.70939 4.01883 -0.00295 0.41122 -0.09181 -5.37029 -2.52349 -9.59509 0.03509 -0.02225 -0.23170 -0.57221 0.24975 -0.03108 0.03665 -6.31030 -2.44000 20.80809 2.76731 5.97681 3.24391 0.41922 -5.49997 -7.32966 1.73029 -1.09970 -3.88815 12.90479 2.94211 -0.17712 -0.26665 31.06679 -9.39505 -26.35462 2.46906 1.36866 1.59796 3.75685 -0.00276 0.38442 -0.08582 -5.02021 -2.35899 -8.96960 0.03280 -0.02080 -0.21660 -0.53491 0.23347 -0.02905 0.03426 -5.89895 -2.28095 19.45164 2.58692 5.58719 3.03244 0.39189 -5.14144 -6.85186 1.61750 -1.02801 -3.63469 12.06355 2.75031 -0.16557 -0.24927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.142505 0.024849 -0.097664 0.008585 0.002113 0.002337 -0.013688 0.001487 0.000554 0.002325 -0.004444 -0.005310 0.000624 -0.001944 0.001609 0.000447 -0.002794 0.000604 -0.002156 -0.000719 -0.347020 -0.005812 0.113463 0.003135 0.005959 0.001194 0.003269 -0.004841 -0.018040 -0.000991 0.000375 0.003141 -0.001009 -0.002696 -0.001827 -0.001967 -0.129502 -0.049311 -0.107241 -0.006058 -0.001304 -0.000934 0.004983 -0.002123 -0.000861 -0.003842 0.013518 0.003190 -0.005692 0.000689 -0.001073 -0.000816 0.001405 0.003781 0.000399 0.000168 0.155299 0.008610 0.091354 -0.003182 -0.012452 0.000712 -0.002107 -0.000636 0.020435 -0.008480 0.000566 0.000011 -0.002864 -0.003622 -0.000028 -0.001668 -0.013003 0.024462 0.204906 -0.002527 -0.000809 -0.001404 0.008705 0.000636 0.000307 0.001516 -0.009074 0.002120 0.005068 0.001255 -0.000536 0.000369 0.001388 -0.004385 0.001758 0.000551 0.191721 -0.002798 -0.204818 0.000047 0.006493 -0.001906 -0.001162 0.005477 -0.002395 0.009472 -0.000941 -0.003152 0.003873 0.006318 0.001855 0.003635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.110537 -0.005206 0.443482 -0.005792 -0.001142 -0.001974 -0.001113 0.001370 0.000048 0.001188 0.005322 -0.003769 -0.007110 0.002160 0.000628 0.000759 -0.001934 -0.000002 0.002336 0.001001 0.134234 0.006468 0.468111 -0.000916 0.010815 -0.010671 -0.003918 0.003079 -0.002733 -0.009588 0.001710 -0.001665 0.003764 -0.001906 -0.003415 -0.000828 -0.014026 -0.001223 0.017608 -0.000627 -0.002822 0.002021 0.001612 0.000702 -0.000099 0.000288 0.021146 -0.003882 0.001740 0.001954 0.000215 0.000219 0.002086 0.002918 -0.000059 0.000949 -0.053502 -0.001694 -0.272326 -0.007585 0.000583 -0.000303 0.009343 0.001818 -0.030433 -0.017434 -0.005987 -0.001570 0.005890 0.005722 -0.003276 -0.001818 -0.004730 -0.004278 -0.020050 -0.000171 -0.000870 0.001534 0.000942 -0.001967 -0.000054 0.001306 -0.005952 -0.002387 0.002240 -0.001403 -0.002316 -0.000707 0.000024 0.000172 0.000172 -0.000478 -0.009161 -0.011204 -0.252984 0.000497 -0.018931 0.001745 -0.000978 0.000962 0.030560 0.003557 -0.000322 -0.002263 0.003836 -0.004323 0.002357 0.000285 0.3359 0.9401 0.0586 0.0364 -0.0751 0.9965 0.9412 -0.3326 -0.0595 -0.1693 -0.0132 0.1825 -22.718 -1.766 24.483 -8.106 -0.63 8.736 -7.578 -0.589 8.167 1 C 13 0.0703 0.9958 0.0584 0.6035 -0.0891 0.7924 0.7943 -0.0204 -0.6072 -0.0499 0.024 0.0259 -6.7 3.222 3.478 -2.391 1.15 1.241 -2.235 1.075 1.16 2 C 13 -0.7028 0.7105 0.0354 0.0332 -0.0169 0.9993 0.7106 0.7035 -0.0117 -0.5469 0.2058 0.3411 -73.389 27.621 45.769 -26.187 9.856 16.331 -24.48 9.213 15.267 3 C 13 0.3295 0.9419 0.0659 0.0168 -0.0757 0.997 0.944 -0.3274 -0.0407 -0.0081 -0.0025 0.0106 -1.086 -0.339 1.425 -0.388 -0.121 0.509 -0.362 -0.113 0.475 4 C 13 0.469 0.545 0.695 -0.1976 0.8317 -0.5188 0.8608 -0.106 -0.4978 -0.0034 -5.0E-4 0.0039 -1.812 -0.262 2.073 -0.646 -0.093 0.74 -0.604 -0.087 0.692 5 H 1 -0.4079 -0.6074 0.6816 0.0399 0.734 0.678 0.9122 -0.3037 0.2752 -0.004 4.0E-4 0.0036 -2.124 0.2 1.923 -0.758 0.071 0.686 -0.708 0.067 0.642 6 H 1 0.9953 0.0624 -0.0736 -0.0765 0.9753 -0.2073 0.0589 0.2119 0.9755 -0.0139 0.0049 0.009 -1.862 0.654 1.209 -0.664 0.233 0.431 -0.621 0.218 0.403 7 C 13 -0.289 0.8495 0.4413 0.0297 -0.4528 0.8911 0.9569 0.2706 0.1056 -0.0036 0.0017 0.002 -0.485 0.223 0.262 -0.173 0.079 0.093 -0.162 0.074 0.087 8 C 13 -0.0308 0.9986 0.0438 0.336 -0.031 0.9414 0.9414 0.0437 -0.3346 -9.0E-4 3.0E-4 6.0E-4 -0.461 0.146 0.315 -0.165 0.052 0.113 -0.154 0.049 0.105 9 H 1 -0.1633 0.9645 -0.2076 -0.473 0.1081 0.8744 0.8658 0.241 0.4385 -0.0043 0.0015 0.0028 -2.307 0.812 1.495 -0.823 0.29 0.533 -0.77 0.271 0.499 10 H 1 -0.6563 0.1824 0.7321 0.747 0.0204 0.6645 0.1063 0.983 -0.1497 -0.0295 0.0145 0.015 -3.96 1.948 2.013 -1.413 0.695 0.718 -1.321 0.65 0.671 11 C 13 0.8531 0.3505 0.3864 -0.5099 0.4034 0.7598 -0.1104 0.8452 -0.5229 -0.0086 0.0035 0.0052 -4.598 1.845 2.753 -1.641 0.658 0.982 -1.534 0.615 0.918 12 H 1 0.5388 0.824 -0.1752 0.6973 -0.5529 -0.4562 0.4728 -0.1236 0.8725 -0.0108 0.0051 0.0057 -5.771 2.734 3.038 -2.059 0.975 1.084 -1.925 0.912 1.013 13 H 1 0.7897 -0.4636 -0.4017 0.6052 0.6958 0.3868 0.1002 -0.5486 0.8301 -0.0042 0.0018 0.0024 -0.564 0.24 0.324 -0.201 0.086 0.116 -0.188 0.08 0.108 14 C 13 -0.1262 0.7453 0.6547 0.5866 -0.4762 0.6551 0.8 0.4667 -0.3771 -0.0032 0.0013 0.0019 -1.715 0.715 1.0 -0.612 0.255 0.357 -0.572 0.239 0.334 15 H 1 -0.3789 0.8475 0.3717 0.5507 -0.1163 0.8265 0.7438 0.5179 -0.4227 -0.0015 6.0E-4 9.0E-4 -0.782 0.328 0.454 -0.279 0.117 0.162 -0.261 0.109 0.151 16 H 1 0.8919 0.3071 -0.3321 0.0024 0.7309 0.6825 0.4523 -0.6095 0.6511 -0.0042 0.0014 0.0028 -2.26 0.758 1.502 -0.807 0.271 0.536 -0.754 0.253 0.501 17 H 1 -0.4183 -0.0165 0.9082 0.9079 -0.038 0.4175 0.0276 0.9991 0.0309 -0.0057 0.0019 0.0038 -3.059 1.038 2.02 -1.091 0.371 0.721 -1.02 0.346 0.674 18 H 1 0.8596 -0.5103 0.0262 -0.3604 -0.5692 0.7391 0.3622 0.6447 0.6731 -0.0035 0.0017 0.0019 -1.891 0.882 1.009 -0.675 0.315 0.36 -0.631 0.294 0.337 19 H 1 0.7759 -0.4839 -0.4048 0.3511 0.8643 -0.3601 0.5241 0.1373 0.8405 -0.0018 8.0E-4 0.0011 -0.981 0.413 0.568 -0.35 0.147 0.203 -0.327 0.138 0.189 20 H 1 0.9672 -0.2389 0.0859 0.1286 0.7529 0.6454 -0.2189 -0.6132 0.759 -0.3849 0.1704 0.2146 -51.653 22.862 28.791 -18.431 8.158 10.273 -17.23 7.626 9.604 21 C 13 -0.4917 0.553 0.6727 0.8283 0.0586 0.5572 0.2687 0.8311 -0.4868 -0.0108 -0.0065 0.0173 -1.445 -0.871 2.317 -0.516 -0.311 0.827 -0.482 -0.291 0.773 22 C 13 0.7404 -0.5122 0.4352 -0.0902 0.566 0.8195 0.666 0.646 -0.3729 -0.3704 -0.3496 0.72 -49.705 -46.908 96.613 -17.736 -16.738 34.474 -16.58 -15.647 32.227 23 C 13 0.6347 0.0667 0.7699 0.0204 0.9945 -0.1029 0.7725 -0.081 -0.6298 -0.0062 -0.0033 0.0094 -0.827 -0.436 1.263 -0.295 -0.156 0.451 -0.276 -0.146 0.421 24 C 13 -0.2821 0.8327 0.4764 0.8786 0.0248 0.4769 -0.3853 -0.5531 0.7386 -0.0269 0.0066 0.0204 -14.377 3.511 10.866 -5.13 1.253 3.877 -4.796 1.171 3.624 25 H 1 0.6868 0.715 -0.1307 0.1663 0.0205 0.9859 0.7076 -0.6988 -0.1048 -0.0099 -0.0019 0.0118 -5.26 -1.025 6.284 -1.877 -0.366 2.242 -1.754 -0.342 2.096 26 H 1 -0.6363 -0.2588 0.7267 0.039 0.9301 0.3653 0.7704 -0.2607 0.5817 -0.009 -0.0027 0.0116 -4.799 -1.416 6.216 -1.712 -0.505 2.218 -1.601 -0.472 2.073 27 H 1 0.8901 -0.4449 -0.0987 0.3978 0.8641 -0.3084 0.2225 0.2352 0.9461 -0.0066 4.0E-4 0.0061 -0.883 0.059 0.824 -0.315 0.021 0.294 -0.295 0.02 0.275 28 C 13 0.6897 -0.2774 0.6688 0.6517 0.6404 -0.4065 -0.3155 0.7162 0.6224 -0.0465 -0.0017 0.0482 -24.785 -0.931 25.716 -8.844 -0.332 9.176 -8.267 -0.311 8.578 29 H 1 0.7186 0.5819 0.3808 -0.3408 0.772 -0.5365 -0.6062 0.2558 0.7531 -0.018 -0.0067 0.0247 -2.415 -0.902 3.316 -0.862 -0.322 1.183 -0.805 -0.301 1.106 30 C 13 0.6735 -0.1313 0.7275 -0.1069 0.9565 0.2716 0.7314 0.2607 -0.6301 -0.0064 3.0E-4 0.0061 -3.428 0.151 3.277 -1.223 0.054 1.169 -1.144 0.05 1.093 31 H 1 0.2617 0.4743 0.8406 0.2406 0.8113 -0.5328 0.9347 -0.3417 -0.0982 -0.0049 0.001 0.0039 -2.624 0.535 2.088 -0.936 0.191 0.745 -0.875 0.179 0.697 32 H 1 0.7189 -0.6745 -0.1682 -0.4445 -0.632 0.6348 0.5345 0.3816 0.7541 -0.0059 -0.0041 0.01 -3.158 -2.172 5.329 -1.127 -0.775 1.902 -1.053 -0.724 1.778 33 H 1 0.7648 -0.3917 -0.5115 0.4958 0.8649 0.079 0.4115 -0.314 0.8556 -0.0055 -0.0051 0.0107 -2.96 -2.726 5.686 -1.056 -0.973 2.029 -0.987 -0.909 1.896 34 H 1 0.8396 0.4858 0.243 0.1984 -0.6907 0.6954 -0.5057 0.5357 0.6763 -0.0048 -0.0014 0.0062 -2.535 -0.758 3.293 -0.905 -0.27 1.175 -0.846 -0.253 1.098 35 H 1 -1.75053371e-01 8.18972560e-02 1.97237142e-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 28 29 30 31 32 33 34 35 36 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 6 1 1 1 6 1 6 1 1 1 1 1 1 0.000000132 0.000000895 0.000000013 0.000000412 0.000000283 -0.000000368 -0.000000633 -0.000000275 -0.000000255 0.000000475 0.000000066 0.000000511 0.000000174 -0.000000077 0.000000193 0.000000338 -0.000000137 0.000000422 0.000000070 0.000000441 -0.000000266 0.000000192 0.000000969 -0.000000246 0.000000487 0.000000253 0.000000000 0.000000248 0.000000376 -0.000000497 -0.000000475 0.000000904 -0.000000785 -0.000000166 0.000000501 -0.000000629 -0.000000453 0.000000295 -0.000000570 0.000000346 -0.000000156 -0.000000703 -0.000000270 0.000000299 -0.000000330 0.000000386 0.000000174 -0.000000228 -0.000000458 0.000000424 -0.000000732 -0.000000241 0.000000278 -0.000000324 0.000000124 0.000000682 -0.000000375 -0.000000295 0.000000656 -0.000000445 0.000000557 0.000000291 0.000000603 0.000000305 -0.000000533 0.000000597 -0.000000125 -0.000000870 -0.000000102 -0.000000520 -0.000000426 0.000000110 -0.000000159 -0.000000546 -0.000000090 0.000000348 -0.000000039 0.000000600 0.000000354 -0.000000044 0.000000046 0.000000191 -0.000000179 0.000000462 -0.000000077 -0.000000148 0.000000704 0.000000070 -0.000000502 0.000000176 -0.000000344 -0.000000543 0.000000139 -0.000000229 -0.000000260 0.000000034 -0.000000219 -0.000001027 0.000000746 -0.000000229 -0.000000800 0.000000532 0.000000035 -0.000000475 0.000000465 -0.000000352 -0.000000750 0.000000594 0.000001027 0.000000438 (Enter /opt/g16/c02-avx2/g16/l716.exe) open 1 0 1 -545.885549884760 -545.938945558856 -0.053395674096 -545.994930575026 -0.055985016170 -546.001879523654 -0.006948948628 -546.002542280652 -0.000662756998 -546.002913209181 -0.000370928529 -546.003059344449 -0.000146135269 -546.003124876018 -0.000065531568 -546.003142622532 -0.000017746514 -546.003144511854 -0.000001889321 -546.003129360943 0.000015150910 -546.003130159236 -0.000000798293 -546.003130186869 -0.000000027633 -546.003130196440 -0.000000009571 -546.003130202375 -0.000000005935 -546.003130204721 -0.000000002347 -546.003130205897 -0.000000001176 -546.003130206178 -0.000000000280 -546.003130206256 -0.000000000079 -546.003130206285 -0.000000000029 -546.003130206284 0.000000000001 -546.003130206 21 0.7444 5.391480477036e+02 -3.062509186471e+03 1.076473622344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 0.7444 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.899716522932 -545.950167830653 -0.050451307721 -546.001868035792 -0.051700205140 -546.007840067497 -0.005972031705 -546.008233347030 -0.000393279533 -546.008419440530 -0.000186093500 -546.008482459322 -0.000063018792 -546.008510543866 -0.000028084544 -546.008519760247 -0.000009216380 -546.008501059144 0.000018701103 -546.008502017581 -0.000000958438 -546.008502128552 -0.000000110970 -546.008502192396 -0.000000063844 -546.008502246996 -0.000000054600 -546.008502265865 -0.000000018869 -546.008502268766 -0.000000002901 -546.008502269242 -0.000000000477 -546.008502269328 -0.000000000086 -546.008502269339 -0.000000000011 -546.008502269346 -0.000000000008 -546.008502269 20 0.8636 5.391094291082e+02 -3.062188109670e+03 1.076331880599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 0.8636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.912381150600 -545.960795350008 -0.048414199409 -546.009684630553 -0.048889280544 -546.015068556314 -0.005383925761 -546.015356529134 -0.000287972820 -546.015475160015 -0.000118630880 -546.015517587810 -0.000042427795 -546.015540075512 -0.000022487703 -546.015548574266 -0.000008498754 -546.015550487131 -0.000001912865 -546.015525095189 0.000025391942 -546.015525845290 -0.000000750102 -546.015525865014 -0.000000019724 -546.015525870516 -0.000000005502 -546.015525873387 -0.000000002871 -546.015525874477 -0.000000001090 -546.015525875010 -0.000000000533 -546.015525875137 -0.000000000126 -546.015525875152 -0.000000000015 -546.015525875157 -0.000000000005 -546.015525875 20 0.9260 5.390718891737e+02 -3.062085997567e+03 1.076296635467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 0.9260 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.923580734197 -545.970549776954 -0.046969042757 -546.017294438015 -0.046744661060 -546.022580417217 -0.005285979202 -546.022839105745 -0.000258688529 -546.022930263586 -0.000091157841 -546.022968145301 -0.000037881716 -546.022991631891 -0.000023486589 -546.023000136519 -0.000008504629 -546.023001943565 -0.000001807046 -546.022973705830 0.000028237735 -546.022974444161 -0.000000738331 -546.022974458769 -0.000000014608 -546.022974462759 -0.000000003989 -546.022974463938 -0.000000001179 -546.022974464267 -0.000000000329 -546.022974464416 -0.000000000149 -546.022974464476 -0.000000000060 -546.022974464487 -0.000000000011 -546.022974464496 -0.000000000009 -546.022974464 20 0.9603 5.390399588598e+02 -3.062220459343e+03 1.076375711541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 0.9603 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.932929419886 -545.978906490190 -0.045977070304 -546.024171393410 -0.045264903220 -546.029550276074 -0.005378882664 -546.029812862452 -0.000262586378 -546.029893007091 -0.000080144639 -546.029926060480 -0.000033053389 -546.029949800282 -0.000023739802 -546.029958161453 -0.000008361171 -546.029959918477 -0.000001757023 -546.029934056305 0.000025862171 -546.029934796226 -0.000000739920 -546.029934811177 -0.000000014951 -546.029934814660 -0.000000003483 -546.029934815821 -0.000000001161 -546.029934816114 -0.000000000293 -546.029934816227 -0.000000000113 -546.029934816266 -0.000000000039 -546.029934816278 -0.000000000012 -546.029934816290 -0.000000000012 -546.029934816 20 0.9801 5.390187942850e+02 -3.062646309797e+03 1.076594093920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 0.9801 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.939705125152 -545.985174691087 -0.045469565935 -546.029803440498 -0.044628749411 -546.035326698485 -0.005523257987 -546.035607249340 -0.000280550855 -546.035692062833 -0.000084813493 -546.035724575287 -0.000032512454 -546.035745755565 -0.000021180278 -546.035752293277 -0.000006537711 -546.035753987146 -0.000001693869 -546.035734547255 0.000019439890 -546.035735287598 -0.000000740342 -546.035735301862 -0.000000014264 -546.035735306356 -0.000000004494 -546.035735307486 -0.000000001131 -546.035735307852 -0.000000000366 -546.035735308012 -0.000000000161 -546.035735308055 -0.000000000042 -546.035735308075 -0.000000000021 -546.035735308080 -0.000000000004 -546.035735308 20 0.9922 5.390136408441e+02 -3.063450540001e+03 1.076992532543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 0.9922 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.943492355411 -545.988954728886 -0.045462373474 -546.033961172208 -0.045006443322 -546.039495849488 -0.005534677281 -546.039790800600 -0.000294951111 -546.039891704716 -0.000100904116 -546.039932630246 -0.000040925530 -546.039959741380 -0.000027111134 -546.039969168371 -0.000009426991 -546.039971485568 -0.000002317197 -546.039952818821 0.000018666747 -546.039953587762 -0.000000768941 -546.039953602936 -0.000000015174 -546.039953608084 -0.000000005148 -546.039953609430 -0.000000001346 -546.039953609821 -0.000000000391 -546.039953610042 -0.000000000221 -546.039953610126 -0.000000000084 -546.039953610146 -0.000000000020 -546.039953610156 -0.000000000010 -546.039953610 20 0.9993 5.390314600906e+02 -3.064781739439e+03 1.077641788199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 0.9993 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.945654779879 -545.991228737660 -0.045573957781 -546.036554856978 -0.045326119318 -546.042164991038 -0.005610134060 -546.042465759725 -0.000300768687 -546.042602121952 -0.000136362227 -546.042647969935 -0.000045847983 -546.042675431582 -0.000027461647 -546.042684876860 -0.000009445278 -546.042687322772 -0.000002445912 -546.042672066154 0.000015256619 -546.042672846381 -0.000000780228 -546.042672861945 -0.000000015564 -546.042672867358 -0.000000005413 -546.042672868747 -0.000000001389 -546.042672869194 -0.000000000447 -546.042672869465 -0.000000000271 -546.042672869543 -0.000000000078 -546.042672869576 -0.000000000033 -546.042672869583 -0.000000000007 -546.042672870 20 1.0028 5.390761574586e+02 -3.066732906509e+03 1.078587358926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0028 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.948011728307 -545.993437998476 -0.045426270169 -546.038296515710 -0.044858517234 -546.044007602430 -0.005711086720 -546.044302122162 -0.000294519732 -546.044451030171 -0.000148908009 -546.044496900222 -0.000045870051 -546.044523753396 -0.000026853174 -546.044532855809 -0.000009102413 -546.044535212053 -0.000002356245 -546.044525602847 0.000009609206 -546.044526395657 -0.000000792810 -546.044526411403 -0.000000015746 -546.044526416346 -0.000000004943 -546.044526417619 -0.000000001273 -546.044526417999 -0.000000000379 -546.044526418237 -0.000000000239 -546.044526418314 -0.000000000077 -546.044526418349 -0.000000000035 -546.044526418347 0.000000000002 -546.044526418 20 1.0042 5.391251903108e+02 -3.068800046097e+03 1.079590285247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0042 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.950664751495 -545.995720701982 -0.045055950487 -546.039570115319 -0.043849413338 -546.045441193816 -0.005871078497 -546.045720937954 -0.000279744138 -546.045869618227 -0.000148680273 -546.045914992612 -0.000045374385 -546.045941526372 -0.000026533761 -546.045950464981 -0.000008938609 -546.045952684575 -0.000002219594 -546.045951592526 0.000001092049 -546.045952395164 -0.000000802638 -546.045952410812 -0.000000015648 -546.045952415365 -0.000000004552 -546.045952416470 -0.000000001105 -546.045952416758 -0.000000000289 -546.045952416945 -0.000000000186 -546.045952417006 -0.000000000061 -546.045952417028 -0.000000000022 -546.045952417034 -0.000000000006 -546.045952417 20 1.0050 5.391634643114e+02 -3.070488564617e+03 1.080412300992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.952451833838 -545.997301933351 -0.044850099513 -546.040544525772 -0.043242592421 -546.046575540172 -0.006031014400 -546.046848791639 -0.000273251467 -546.046996373079 -0.000147581440 -546.047041797552 -0.000045424473 -546.047068467804 -0.000026670252 -546.047077447697 -0.000008979893 -546.047079627796 -0.000002180099 -546.047082391490 -0.000002763694 -546.047083187215 -0.000000795725 -546.047083202248 -0.000000015033 -546.047083206314 -0.000000004065 -546.047083207311 -0.000000000997 -546.047083207577 -0.000000000266 -546.047083207716 -0.000000000139 -546.047083207765 -0.000000000049 -546.047083207783 -0.000000000018 -546.047083207793 -0.000000000010 -546.047083208 20 1.0060 5.391771643355e+02 -3.071573395117e+03 1.080946520902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.954093743312 -545.998686681217 -0.044592937905 -546.041236368610 -0.042549687392 -546.047288267072 -0.006051898462 -546.047545204906 -0.000256937834 -546.047685588779 -0.000140383873 -546.047729507177 -0.000043918398 -546.047754968760 -0.000025461583 -546.047763553663 -0.000008584903 -546.047765524977 -0.000001971314 -546.047767299410 -0.000001774433 -546.047768091810 -0.000000792400 -546.047768106570 -0.000000014760 -546.047768110401 -0.000000003831 -546.047768111244 -0.000000000843 -546.047768111416 -0.000000000172 -546.047768111511 -0.000000000095 -546.047768111535 -0.000000000025 -546.047768111558 -0.000000000023 -546.047768111558 -0.000000000000 -546.047768112 20 1.0056 5.392095128138e+02 -3.072413745981e+03 1.081352523562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.954888746029 -545.999401216247 -0.044512470218 -546.041970991677 -0.042569775430 -546.048000957060 -0.006029965383 -546.048271224874 -0.000270267814 -546.048419711323 -0.000148486448 -546.048465784538 -0.000046073216 -546.048493029351 -0.000027244813 -546.048502294383 -0.000009265032 -546.048504504327 -0.000002209943 -546.048491919123 0.000012585204 -546.048492701879 -0.000000782757 -546.048492715991 -0.000000014111 -546.048492719958 -0.000000003967 -546.048492720803 -0.000000000844 -546.048492720993 -0.000000000190 -546.048492721101 -0.000000000108 -546.048492721135 -0.000000000033 -546.048492721153 -0.000000000018 -546.048492721165 -0.000000000013 -546.048492721 20 1.0080 5.391912507738e+02 -3.072701695470e+03 1.081504121781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.955499438992 -546.000126142090 -0.044626703098 -546.042731591638 -0.042605449548 -546.048781383242 -0.006049791604 -546.049037408203 -0.000256024961 -546.049175511913 -0.000138103710 -546.049219278122 -0.000043766209 -546.049244563678 -0.000025285557 -546.049253160032 -0.000008596353 -546.049255112843 -0.000001952812 -546.049240096761 0.000015016083 -546.049240880095 -0.000000783335 -546.049240895135 -0.000000015040 -546.049240899480 -0.000000004344 -546.049240900440 -0.000000000960 -546.049240900630 -0.000000000189 -546.049240900716 -0.000000000087 -546.049240900747 -0.000000000031 -546.049240900764 -0.000000000017 -546.049240900769 -0.000000000005 -546.049240901 20 1.0067 5.392121677361e+02 -3.073039636761e+03 1.081665797875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0067 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.956126359710 -546.000707909826 -0.044581550116 -546.043119529686 -0.042411619859 -546.049336836773 -0.006217307088 -546.049615461607 -0.000278624834 -546.049766360552 -0.000150898945 -546.049812362512 -0.000046001960 -546.049839193422 -0.000026830911 -546.049848515263 -0.000009321840 -546.049850687639 -0.000002172376 -546.049833064107 0.000017623532 -546.049833843802 -0.000000779696 -546.049833857157 -0.000000013354 -546.049833861197 -0.000000004041 -546.049833861959 -0.000000000762 -546.049833862152 -0.000000000193 -546.049833862244 -0.000000000092 -546.049833862281 -0.000000000037 -546.049833862303 -0.000000000023 -546.049833862317 -0.000000000014 -546.049833862 20 1.0091 5.392258185250e+02 -3.073725343260e+03 1.081998000160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0091 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.956153417541 -546.000945598090 -0.044792180549 -546.043834995253 -0.042889397163 -546.049947612981 -0.006112617728 -546.050215641978 -0.000268028997 -546.050359031202 -0.000143389224 -546.050403433162 -0.000044401960 -546.050428881419 -0.000025448257 -546.050437584038 -0.000008702618 -546.050439542050 -0.000001958012 -546.050418296463 0.000021245587 -546.050419071945 -0.000000775482 -546.050419085561 -0.000000013616 -546.050419089718 -0.000000004157 -546.050419090553 -0.000000000835 -546.050419090750 -0.000000000197 -546.050419090837 -0.000000000086 -546.050419090866 -0.000000000029 -546.050419090888 -0.000000000022 -546.050419090884 0.000000000003 -546.050419091 20 1.0083 5.392221385649e+02 -3.073563856863e+03 1.081922121703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 open 1 0 1 -545.954319176686 -545.999855462200 -0.045536285514 -546.044107011517 -0.044251549317 -546.050269853025 -0.006162841508 -546.050576287304 -0.000306434278 -546.050739442746 -0.000163155442 -546.050786318553 -0.000046875807 -546.050813096056 -0.000026777504 -546.050822843514 -0.000009747457 -546.050825172540 -0.000002329027 -546.050787604890 0.000037567650 -546.050788374668 -0.000000769777 -546.050788388321 -0.000000013653 -546.050788392947 -0.000000004626 -546.050788394052 -0.000000001105 -546.050788394386 -0.000000000334 -546.050788394589 -0.000000000203 -546.050788394647 -0.000000000059 -546.050788394670 -0.000000000023 -546.050788394669 0.000000000002 -546.050788395 20 1.0101 5.392240662765e+02 -3.073994612962e+03 1.082134727464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.957430655760 -546.001890834838 -0.044460179078 -546.044506348639 -0.042615513801 -546.050425691883 -0.005919343244 -546.050699519303 -0.000273827420 -546.050847206212 -0.000147686909 -546.050892642907 -0.000045436695 -546.050918949473 -0.000026306566 -546.050927817030 -0.000008867557 -546.050929764584 -0.000001947554 -546.050893271877 0.000036492706 -546.050894023066 -0.000000751189 -546.050894034825 -0.000000011758 -546.050894038611 -0.000000003786 -546.050894039183 -0.000000000572 -546.050894039315 -0.000000000132 -546.050894039384 -0.000000000069 -546.050894039418 -0.000000000034 -546.050894039442 -0.000000000024 -546.050894039439 0.000000000003 -546.050894039 20 1.0101 5.392460397398e+02 -3.074108707233e+03 1.082176365592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.952312407640 -545.998737066080 -0.046424658440 -546.044778605568 -0.046041539488 -546.051033031541 -0.006254425974 -546.051378402991 -0.000345371450 -546.051556072360 -0.000177669369 -546.051603581915 -0.000047509555 -546.051630101087 -0.000026519172 -546.051639888558 -0.000009787471 -546.051642273914 -0.000002385356 -546.051590564460 0.000051709454 -546.051591335232 -0.000000770772 -546.051591350527 -0.000000015295 -546.051591355818 -0.000000005291 -546.051591357243 -0.000000001425 -546.051591357695 -0.000000000452 -546.051591357962 -0.000000000267 -546.051591358042 -0.000000000080 -546.051591358063 -0.000000000021 -546.051591358081 -0.000000000018 -546.051591358 20 1.0105 5.392195681175e+02 -3.074294594002e+03 1.082285923627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.954196821507 -546.000210576534 -0.046013755027 -546.045403613090 -0.045193036556 -546.051685618764 -0.006282005674 -546.052015542023 -0.000329923259 -546.052187470158 -0.000171928135 -546.052235070693 -0.000047600535 -546.052262163397 -0.000027092703 -546.052271951915 -0.000009788519 -546.052274300070 -0.000002348155 -546.052203851144 0.000070448925 -546.052204602428 -0.000000751283 -546.052204616650 -0.000000014223 -546.052204621504 -0.000000004854 -546.052204622651 -0.000000001147 -546.052204623010 -0.000000000359 -546.052204623214 -0.000000000204 -546.052204623302 -0.000000000087 -546.052204623315 -0.000000000013 -546.052204623324 -0.000000000008 -546.052204623 20 1.0116 5.392443126808e+02 -3.074079989454e+03 1.082163035370e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.952453003700 -545.999074060616 -0.046621056916 -546.045545146330 -0.046471085714 -546.051888145231 -0.006342998900 -546.052250051950 -0.000361906719 -546.052435015336 -0.000184963386 -546.052483394383 -0.000048379047 -546.052510485743 -0.000027091359 -546.052520515148 -0.000010029406 -546.052522937330 -0.000002422181 -546.052453450595 0.000069486735 -546.052454192452 -0.000000741858 -546.052454207182 -0.000000014729 -546.052454212218 -0.000000005036 -546.052454213551 -0.000000001333 -546.052454214015 -0.000000000464 -546.052454214259 -0.000000000244 -546.052454214344 -0.000000000085 -546.052454214372 -0.000000000028 -546.052454214378 -0.000000000006 -546.052454214 20 1.0113 5.392261479207e+02 -3.074394772401e+03 1.082328126487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.949991778877 -545.997510522139 -0.047518743262 -546.045762126733 -0.048251604594 -546.052301764297 -0.006539637564 -546.052706192379 -0.000404428082 -546.052905450196 -0.000199257817 -546.052954993792 -0.000049543596 -546.052982837601 -0.000027843809 -546.052993185284 -0.000010347683 -546.052995774035 -0.000002588751 -546.052913054263 0.000082719772 -546.052913789089 -0.000000734826 -546.052913804651 -0.000000015563 -546.052913809661 -0.000000005009 -546.052913811298 -0.000000001637 -546.052913811895 -0.000000000597 -546.052913812189 -0.000000000294 -546.052913812280 -0.000000000091 -546.052913812305 -0.000000000024 -546.052913812302 0.000000000003 -546.052913812 20 1.0123 5.392396959261e+02 -3.074290487594e+03 1.082268226784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.949044342189 -545.996963292545 -0.047918950356 -546.045900133654 -0.048936841109 -546.052587294942 -0.006687161288 -546.053016169949 -0.000428875006 -546.053227721783 -0.000211551834 -546.053278283173 -0.000050561391 -546.053306644934 -0.000028361761 -546.053317347917 -0.000010702983 -546.053320029548 -0.000002681631 -546.053235246395 0.000084783153 -546.053235982175 -0.000000735780 -546.053235997781 -0.000000015606 -546.053236002744 -0.000000004963 -546.053236004525 -0.000000001781 -546.053236005195 -0.000000000670 -546.053236005516 -0.000000000321 -546.053236005604 -0.000000000088 -546.053236005635 -0.000000000031 -546.053236005634 0.000000000001 -546.053236006 20 1.0128 5.392336056561e+02 -3.074337747977e+03 1.082292767395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.947046628777 -545.995572531582 -0.048525902805 -546.046198121892 -0.050625590310 -546.052812196181 -0.006614074289 -546.053280173621 -0.000467977440 -546.053501621974 -0.000221448352 -546.053553026155 -0.000051404182 -546.053581833681 -0.000028807526 -546.053592764493 -0.000010930812 -546.053595549906 -0.000002785413 -546.053504973069 0.000090576838 -546.053505698663 -0.000000725594 -546.053505714918 -0.000000016255 -546.053505720475 -0.000000005557 -546.053505722519 -0.000000002044 -546.053505723328 -0.000000000809 -546.053505723722 -0.000000000394 -546.053505723838 -0.000000000116 -546.053505723862 -0.000000000025 -546.053505723872 -0.000000000010 -546.053505724 20 1.0129 5.392377183957e+02 -3.074505167292e+03 1.082372863512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.941481737746 -545.991680569356 -0.050198831610 -546.045755176656 -0.054074607300 -546.052889448952 -0.007134272296 -546.053467371518 -0.000577922566 -546.053730066857 -0.000262695339 -546.053784199109 -0.000054132252 -546.053814385161 -0.000030186053 -546.053825919731 -0.000011534569 -546.053829110679 -0.000003190948 -546.053721988409 0.000107122270 -546.053722724542 -0.000000736133 -546.053722743506 -0.000000018964 -546.053722749974 -0.000000006468 -546.053722752887 -0.000000002913 -546.053722754092 -0.000000001205 -546.053722754622 -0.000000000530 -546.053722754757 -0.000000000135 -546.053722754782 -0.000000000025 -546.053722754781 0.000000000000 -546.053722755 20 1.0136 5.392237961525e+02 -3.074312254460e+03 1.082282772705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 1.0136 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.850849644616 -545.914838617603 -0.063988972987 -545.986345529478 -0.071506911875 -545.997672485811 -0.011326956333 -545.999762297924 -0.002089812114 -546.001368069795 -0.001605771870 -546.002218181868 -0.000850112073 -546.002817345003 -0.000599163135 -546.003199843519 -0.000382498516 -546.003478755002 -0.000278911484 -546.003598351360 -0.000119596358 -546.003663455579 -0.000065104218 -546.003690198192 -0.000026742613 -546.003697853614 -0.000007655422 -546.003698523219 -0.000000669605 -546.003688597956 0.000009925264 -546.003689298974 -0.000000701018 -546.003689309952 -0.000000010978 -546.003689313497 -0.000000003545 -546.003689314810 -0.000000001314 -546.003689315679 -0.000000000868 -546.003689316816 -0.000000001137 -546.003689318191 -0.000000001376 -546.003689319742 -0.000000001550 -546.003689321598 -0.000000001857 -546.003689323365 -0.000000001767 -546.003689325265 -0.000000001900 -546.003689325697 -0.000000000432 -546.003689325736 -0.000000000039 -546.003689325741 -0.000000000005 -546.003689326 30 0.1291 5.391775633627e+02 -3.063422155953e+03 1.076900675924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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. 0.1291 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.828818230124 -545.901639218916 -0.072820988792 -545.985915650268 -0.084276431352 -546.000563475693 -0.014647825425 -546.003735529344 -0.003172053651 -546.006327033581 -0.002591504237 -546.007684228550 -0.001357194969 -546.008721877009 -0.001037648459 -546.009651543644 -0.000929666635 -546.010316215026 -0.000664671382 -546.010645464173 -0.000329249147 -546.010820829007 -0.000175364834 -546.010875467108 -0.000054638101 -546.010881987837 -0.000006520730 -546.010906660545 -0.000024672707 -546.010907332900 -0.000000672355 -546.010907359746 -0.000000026846 -546.010907372252 -0.000000012506 -546.010907381560 -0.000000009308 -546.010907389674 -0.000000008115 -546.010907393595 -0.000000003921 -546.010907394445 -0.000000000849 -546.010907394791 -0.000000000347 -546.010907395137 -0.000000000346 -546.010907395656 -0.000000000519 -546.010907396615 -0.000000000959 -546.010907397104 -0.000000000490 -546.010907397136 -0.000000000031 -546.010907397133 0.000000000003 -546.010907397 29 0.0000 5.392159492570e+02 -3.064052468211e+03 1.077190564117e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.807559595256 -545.890433425221 -0.082873829965 -545.989453934943 -0.099020509723 -546.006972739820 -0.017518804877 -546.010970661877 -0.003997922056 -546.014258913018 -0.003288251142 -546.016052376425 -0.001793463406 -546.017263315025 -0.001210938601 -546.018310424327 -0.001047109301 -546.018737386089 -0.000426961762 -546.018870282372 -0.000132896283 -546.018910714407 -0.000040432035 -546.018915475749 -0.000004761342 -546.018931166480 -0.000015690731 -546.018932121749 -0.000000955269 -546.018932292869 -0.000000171120 -546.018932374082 -0.000000081214 -546.018932469190 -0.000000095107 -546.018932493652 -0.000000024462 -546.018932497550 -0.000000003898 -546.018932498009 -0.000000000459 -546.018932498244 -0.000000000235 -546.018932498479 -0.000000000235 -546.018932498668 -0.000000000190 -546.018932498839 -0.000000000171 -546.018932498899 -0.000000000060 -546.018932498904 -0.000000000005 -546.018932498900 0.000000000003 -546.018932499 28 -0.0000 5.392362853371e+02 -3.064456818435e+03 1.077376743569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.784416512280 -545.879438541658 -0.095022029379 -545.995895155777 -0.116456614119 -546.015517302306 -0.019622146529 -546.019873467569 -0.004356165263 -546.023243238094 -0.003369770526 -546.024988544110 -0.001745306015 -546.026195689671 -0.001207145562 -546.027052330383 -0.000856640712 -546.027301638427 -0.000249308043 -546.027361557429 -0.000059919002 -546.027378241605 -0.000016684177 -546.027381915086 -0.000003673480 -546.027384384717 -0.000002469631 -546.027385188232 -0.000000803515 -546.027385248682 -0.000000060450 -546.027385271931 -0.000000023250 -546.027385295853 -0.000000023922 -546.027385308877 -0.000000013024 -546.027385311904 -0.000000003027 -546.027385312222 -0.000000000318 -546.027385312337 -0.000000000114 -546.027385312443 -0.000000000106 -546.027385312505 -0.000000000063 -546.027385312527 -0.000000000021 -546.027385312545 -0.000000000018 -546.027385312549 -0.000000000004 -546.027385313 27 0.0000 5.392565480151e+02 -3.064773250997e+03 1.077518967268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.762483988867 -545.870248559946 -0.107764571079 -546.004662851028 -0.134414291082 -546.025120509380 -0.020457658352 -546.029427139804 -0.004306630424 -546.032516842763 -0.003089702959 -546.034143265364 -0.001626422601 -546.035217118140 -0.001073852776 -546.035856153601 -0.000639035461 -546.036003906204 -0.000147752602 -546.036038830316 -0.000034924112 -546.036053072013 -0.000014241697 -546.036056482205 -0.000003410192 -546.036020263672 0.000036218534 -546.036021065201 -0.000000801529 -546.036021084960 -0.000000019759 -546.036021099792 -0.000000014832 -546.036021106601 -0.000000006808 -546.036021110589 -0.000000003988 -546.036021112197 -0.000000001608 -546.036021112391 -0.000000000194 -546.036021112437 -0.000000000045 -546.036021112464 -0.000000000028 -546.036021112485 -0.000000000021 -546.036021112488 -0.000000000002 -546.036021112481 0.000000000006 -546.036021112 26 0.0000 5.392728410829e+02 -3.065025606424e+03 1.077631509002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.746352095270 -545.865114928316 -0.118762833046 -546.014728826354 -0.149613898039 -546.034722093192 -0.019993266837 -546.038812508268 -0.004090415076 -546.041574696273 -0.002762188005 -546.043052584149 -0.001477887876 -546.043963138998 -0.000910554849 -546.044447168554 -0.000484029556 -546.044553392729 -0.000106224175 -546.044585431437 -0.000032038708 -546.044598151763 -0.000012720326 -546.044600215923 -0.000002064160 -546.044564134198 0.000036081725 -546.044564940655 -0.000000806457 -546.044564953514 -0.000000012860 -546.044564955952 -0.000000002437 -546.044564957058 -0.000000001106 -546.044564957475 -0.000000000417 -546.044564957749 -0.000000000274 -546.044564957837 -0.000000000088 -546.044564957855 -0.000000000019 -546.044564957851 0.000000000004 -546.044564958 23 0.0000 5.392892036590e+02 -3.065237496181e+03 1.077723588754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.740400395538 -545.865744993808 -0.125344598270 -546.024679469304 -0.158934475496 -546.043431997897 -0.018752528593 -546.047292576624 -0.003860578727 -546.049839101637 -0.002546525012 -546.051258449829 -0.001419348192 -546.052134441587 -0.000875991758 -546.052558181055 -0.000423739468 -546.052643592259 -0.000085411204 -546.052672383366 -0.000028791107 -546.052681734186 -0.000009350820 -546.052647872127 0.000033862059 -546.052648752479 -0.000000880352 -546.052648784249 -0.000000031770 -546.052648802636 -0.000000018387 -546.052648808411 -0.000000005774 -546.052648811011 -0.000000002600 -546.052648812468 -0.000000001457 -546.052648812872 -0.000000000403 -546.052648813044 -0.000000000172 -546.052648813142 -0.000000000098 -546.052648813154 -0.000000000013 -546.052648813160 -0.000000000005 -546.052648813 24 -0.0000 5.393043834892e+02 -3.065395157659e+03 1.077788783808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.747380628050 -545.872485840901 -0.125105212851 -546.032708426114 -0.160222585213 -546.050504231547 -0.017795805433 -546.054329252477 -0.003825020930 -546.056934712982 -0.002605460505 -546.058486948009 -0.001552235027 -546.059453971010 -0.000967023001 -546.059828717768 -0.000374746758 -546.059893362795 -0.000064645027 -546.059915693733 -0.000022330938 -546.059922082981 -0.000006389248 -546.059884054357 0.000038028624 -546.059884921747 -0.000000867390 -546.059884945536 -0.000000023789 -546.059884959017 -0.000000013481 -546.059884962329 -0.000000003312 -546.059884963479 -0.000000001150 -546.059884964071 -0.000000000592 -546.059884964211 -0.000000000141 -546.059884964248 -0.000000000037 -546.059884964265 -0.000000000017 -546.059884964269 -0.000000000003 -546.059884964278 -0.000000000010 -546.059884964 24 -0.0000 5.393228978749e+02 -3.065485749536e+03 1.077817981468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.765465592724 -545.883519165208 -0.118053572484 -546.038779896338 -0.155260731130 -546.055548548534 -0.016768652196 -546.059641275333 -0.004092726798 -546.062631093152 -0.002989817819 -546.064471892867 -0.001840799715 -546.065508355992 -0.001036463126 -546.065785820402 -0.000277464410 -546.065839403943 -0.000053583541 -546.065855890387 -0.000016486443 -546.065860108593 -0.000004218206 -546.065830097054 0.000030011539 -546.065830919214 -0.000000822160 -546.065830936094 -0.000000016881 -546.065830947509 -0.000000011415 -546.065830949175 -0.000000001666 -546.065830949888 -0.000000000713 -546.065830950259 -0.000000000371 -546.065830950339 -0.000000000080 -546.065830950352 -0.000000000013 -546.065830950358 -0.000000000005 -546.065830950 22 0.0000 5.393429280928e+02 -3.065420156532e+03 1.077767772994e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.783595680304 -545.893453513019 -0.109857832715 -546.043721348177 -0.150267835158 -546.058778213798 -0.015056865621 -546.063379435608 -0.004601221810 -546.066877229926 -0.003497794318 -546.068973957759 -0.002096727834 -546.069923242888 -0.000949285129 -546.070103923978 -0.000180681090 -546.070148624011 -0.000044700033 -546.070161822591 -0.000013198580 -546.070164467442 -0.000002644851 -546.070151599865 0.000012867577 -546.070152363498 -0.000000763633 -546.070152375296 -0.000000011798 -546.070152382135 -0.000000006839 -546.070152382748 -0.000000000613 -546.070152382911 -0.000000000163 -546.070152383009 -0.000000000099 -546.070152383035 -0.000000000026 -546.070152383035 -0.000000000000 -546.070152383 21 0.0000 5.393656055871e+02 -3.065000167966e+03 1.077538885478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.793370074363 -545.898882857330 -0.105512782967 -546.047128453440 -0.148245596111 -546.060958909512 -0.013830456072 -546.065991383532 -0.005032474020 -546.069754054833 -0.003762671301 -546.071982995575 -0.002228940742 -546.072795914029 -0.000812918453 -546.072921991968 -0.000126077939 -546.072961453064 -0.000039461096 -546.072973007326 -0.000011554262 -546.072961742968 0.000011264358 -546.072962549993 -0.000000807025 -546.072962578728 -0.000000028735 -546.072962597804 -0.000000019076 -546.072962603816 -0.000000006012 -546.072962607661 -0.000000003845 -546.072962608633 -0.000000000972 -546.072962608788 -0.000000000154 -546.072962608843 -0.000000000056 -546.072962608858 -0.000000000015 -546.072962608870 -0.000000000012 -546.072962608870 0.000000000000 -546.072962609 23 -0.0000 5.393625534768e+02 -3.063732773140e+03 1.076901684026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.792726751762 -545.898981462047 -0.106254710285 -546.049229828353 -0.150248366307 -546.062759315674 -0.013529487320 -546.067945733299 -0.005186417625 -546.071651148779 -0.003705415480 -546.073849205562 -0.002198056783 -546.074583421455 -0.000734215893 -546.074690322624 -0.000106901169 -546.074726084000 -0.000035761376 -546.074736318321 -0.000010234321 -546.074721732120 0.000014586201 -546.074722507133 -0.000000775013 -546.074722533250 -0.000000026117 -546.074722544608 -0.000000011358 -546.074722548676 -0.000000004068 -546.074722551493 -0.000000002817 -546.074722552312 -0.000000000819 -546.074722552462 -0.000000000150 -546.074722552499 -0.000000000038 -546.074722552511 -0.000000000012 -546.074722552531 -0.000000000020 -546.074722552534 -0.000000000003 -546.074722553 23 -0.0000 5.393833222105e+02 -3.062008678778e+03 1.076025362292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.797540724299 -545.902042130238 -0.104501405938 -546.050726488876 -0.148684358638 -546.063983223642 -0.013256734766 -546.069279465561 -0.005296241919 -546.073041952708 -0.003762487147 -546.075288996213 -0.002247043505 -546.075997939585 -0.000708943372 -546.076101369324 -0.000103429739 -546.076138458952 -0.000037089628 -546.076148897514 -0.000010438562 -546.076144301675 0.000004595839 -546.076145100679 -0.000000799005 -546.076145130832 -0.000000030153 -546.076145143892 -0.000000013060 -546.076145148514 -0.000000004622 -546.076145150719 -0.000000002205 -546.076145151569 -0.000000000850 -546.076145151751 -0.000000000183 -546.076145151801 -0.000000000049 -546.076145151804 -0.000000000003 -546.076145151820 -0.000000000016 -546.076145151828 -0.000000000008 -546.076145152 23 -0.0000 5.393151982113e+02 -3.059845222884e+03 1.074978510057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.795679779430 -545.901602171976 -0.105922392547 -546.052676771290 -0.151074599314 -546.065809643700 -0.013132872410 -546.071218347845 -0.005408704145 -546.074859910655 -0.003641562811 -546.077046549696 -0.002186639040 -546.077709857650 -0.000663307954 -546.077803276677 -0.000093419027 -546.077836200133 -0.000032923456 -546.077845900583 -0.000009700450 -546.077832331744 0.000013568838 -546.077833095237 -0.000000763492 -546.077833118802 -0.000000023566 -546.077833128823 -0.000000010021 -546.077833131975 -0.000000003152 -546.077833134022 -0.000000002047 -546.077833134769 -0.000000000747 -546.077833134908 -0.000000000139 -546.077833134938 -0.000000000030 -546.077833134957 -0.000000000019 -546.077833134963 -0.000000000006 -546.077833134974 -0.000000000011 -546.077833135 23 -0.0000 5.393440725014e+02 -3.058059415680e+03 1.074067787972e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.797471013635 -545.902981728467 -0.105510714832 -546.053956405331 -0.150974676865 -546.066999879100 -0.013043473769 -546.072522329956 -0.005522450855 -546.076157066159 -0.003634736203 -546.078358405447 -0.002201339289 -546.078993809463 -0.000635404015 -546.079082041121 -0.000088231658 -546.079114997431 -0.000032956310 -546.079124652130 -0.000009654699 -546.079111052097 0.000013600033 -546.079111837948 -0.000000785851 -546.079111862305 -0.000000024357 -546.079111873004 -0.000000010699 -546.079111876195 -0.000000003191 -546.079111877903 -0.000000001708 -546.079111878622 -0.000000000719 -546.079111878787 -0.000000000165 -546.079111878832 -0.000000000045 -546.079111878831 0.000000000001 -546.079111878840 -0.000000000008 -546.079111878850 -0.000000000010 -546.079111879 23 -0.0000 5.393282015176e+02 -3.055807177815e+03 1.072946213264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.796132156499 -545.902898150133 -0.106765993634 -546.055388793117 -0.152490642985 -546.068263809192 -0.012875016075 -546.073747637164 -0.005483827972 -546.077233025246 -0.003485388081 -546.079385210774 -0.002152185529 -546.080024302990 -0.000639092216 -546.080114035958 -0.000089732968 -546.080146790909 -0.000032754951 -546.080156553152 -0.000009762243 -546.080141720848 0.000014832304 -546.080142482033 -0.000000761185 -546.080142505085 -0.000000023053 -546.080142514312 -0.000000009227 -546.080142517326 -0.000000003014 -546.080142519088 -0.000000001761 -546.080142519800 -0.000000000713 -546.080142519952 -0.000000000152 -546.080142519973 -0.000000000021 -546.080142519978 -0.000000000004 -546.080142519995 -0.000000000017 -546.080142519995 0.000000000000 -546.080142520 23 -0.0000 5.393097165932e+02 -3.053452877851e+03 1.071777861360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.798942761608 -545.904411901689 -0.105469140080 -546.056267599542 -0.151855697853 -546.068987356138 -0.012719756596 -546.074737809035 -0.005750452897 -546.078276764499 -0.003538955464 -546.080449400813 -0.002172636314 -546.081035421575 -0.000586020762 -546.081116437269 -0.000081015694 -546.081147550794 -0.000031113525 -546.081156574422 -0.000009023627 -546.081141743564 0.000014830857 -546.081142530409 -0.000000786844 -546.081142552458 -0.000000022050 -546.081142561231 -0.000000008773 -546.081142563898 -0.000000002667 -546.081142564926 -0.000000001028 -546.081142565301 -0.000000000374 -546.081142565416 -0.000000000115 -546.081142565429 -0.000000000013 -546.081142565445 -0.000000000016 -546.081142565452 -0.000000000007 -546.081142565 22 0.0000 5.393001458665e+02 -3.051630586278e+03 1.070869469451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.796937985765 -545.904079413829 -0.107141428064 -546.057555513416 -0.153476099587 -546.070259757607 -0.012704244191 -546.075906923882 -0.005647166276 -546.079282145926 -0.003375222044 -546.081391955176 -0.002109809250 -546.081998543518 -0.000606588342 -546.082083173618 -0.000084630100 -546.082114758738 -0.000031585120 -546.082123942960 -0.000009184222 -546.082104558065 0.000019384895 -546.082105313010 -0.000000754945 -546.082105334092 -0.000000021081 -546.082105342881 -0.000000008789 -546.082105345493 -0.000000002612 -546.082105347007 -0.000000001514 -546.082105347692 -0.000000000685 -546.082105347838 -0.000000000146 -546.082105347855 -0.000000000016 -546.082105347872 -0.000000000018 -546.082105347875 -0.000000000003 -546.082105348 22 0.0000 5.393008941356e+02 -3.049398084873e+03 1.069751222918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.800104854726 -545.905908017161 -0.105803162436 -546.058340906903 -0.152432889742 -546.070894014428 -0.012553107524 -546.076731829856 -0.005837815428 -546.080116248399 -0.003384418543 -546.082250008150 -0.002133759752 -546.082833593220 -0.000583585070 -546.082915805434 -0.000082212214 -546.082947343407 -0.000031537973 -546.082956477115 -0.000009133708 -546.082939190072 0.000017287043 -546.082939941368 -0.000000751297 -546.082939961363 -0.000000019995 -546.082939970747 -0.000000009384 -546.082939973127 -0.000000002381 -546.082939974658 -0.000000001531 -546.082939975289 -0.000000000631 -546.082939975420 -0.000000000131 -546.082939975433 -0.000000000013 -546.082939975456 -0.000000000023 -546.082939975458 -0.000000000002 -546.082939975 22 0.0000 5.392650693635e+02 -3.047250443496e+03 1.068695056320e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.798951103611 -545.905465303954 -0.106514200343 -546.059209596334 -0.153744292380 -546.071731612217 -0.012522015883 -546.077696555528 -0.005964943311 -546.081000499444 -0.003303943916 -546.083082171370 -0.002081671926 -546.083630491795 -0.000548320425 -546.083707469993 -0.000076978198 -546.083737240125 -0.000029770133 -546.083745726896 -0.000008486771 -546.083720483506 0.000025243390 -546.083721236580 -0.000000753074 -546.083721255532 -0.000000018952 -546.083721264666 -0.000000009134 -546.083721266841 -0.000000002175 -546.083721268258 -0.000000001417 -546.083721268808 -0.000000000549 -546.083721268916 -0.000000000109 -546.083721268938 -0.000000000022 -546.083721268946 -0.000000000008 -546.083721268954 -0.000000000007 -546.083721269 22 0.0000 5.392920092867e+02 -3.045454835317e+03 1.067780337824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.799700575734 -545.906582553806 -0.106881978071 -546.059993724729 -0.153411170923 -546.072503216337 -0.012509491607 -546.078367435890 -0.005864219553 -546.081572206044 -0.003204770154 -546.083658212119 -0.002086006075 -546.084252024835 -0.000593812716 -546.084336826270 -0.000084801435 -546.084369710023 -0.000032883753 -546.084379292563 -0.000009582540 -546.084351916720 0.000027375843 -546.084352703905 -0.000000787185 -546.084352725452 -0.000000021547 -546.084352733824 -0.000000008372 -546.084352736636 -0.000000002811 -546.084352737931 -0.000000001295 -546.084352738606 -0.000000000675 -546.084352738751 -0.000000000145 -546.084352738780 -0.000000000029 -546.084352738792 -0.000000000012 -546.084352738798 -0.000000000007 -546.084352738797 0.000000000002 -546.084352739 23 -0.0000 5.392332646561e+02 -3.042839320732e+03 1.066503244289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.800890324741 -545.906778033053 -0.105887708312 -546.060406948382 -0.153628915329 -546.072821523106 -0.012414574723 -546.079053710267 -0.006232187161 -546.082287341293 -0.003233631026 -546.084349945794 -0.002062604501 -546.084864445481 -0.000514499687 -546.084936980498 -0.000072535017 -546.084965344731 -0.000028364233 -546.084973482009 -0.000008137278 -546.084938487018 0.000034994991 -546.084939284244 -0.000000797226 -546.084939302936 -0.000000018693 -546.084939311078 -0.000000008141 -546.084939312952 -0.000000001874 -546.084939313934 -0.000000000982 -546.084939314446 -0.000000000512 -546.084939314558 -0.000000000112 -546.084939314585 -0.000000000027 -546.084939314580 0.000000000005 -546.084939314584 -0.000000000004 -546.084939315 22 0.0000 5.392768961970e+02 -3.041739663060e+03 1.065926784621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.802029120366 -545.908175544309 -0.106146423943 -546.061108686940 -0.152933142631 -546.073498572407 -0.012389885467 -546.079594148645 -0.006095576238 -546.082725513141 -0.003131364496 -546.084796192375 -0.002070679234 -546.085371705827 -0.000575513452 -546.085454778515 -0.000083072689 -546.085487664838 -0.000032886323 -546.085497292670 -0.000009627832 -546.085466534971 0.000030757699 -546.085467311486 -0.000000776515 -546.085467331440 -0.000000019954 -546.085467340958 -0.000000009518 -546.085467343519 -0.000000002561 -546.085467345207 -0.000000001688 -546.085467345926 -0.000000000719 -546.085467346071 -0.000000000145 -546.085467346100 -0.000000000029 -546.085467346119 -0.000000000019 -546.085467346114 0.000000000005 -546.085467346 22 0.0000 5.392303491149e+02 -3.039305976415e+03 1.064733697900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.798597645492 -545.906122052643 -0.107524407152 -546.061627759723 -0.155505707080 -546.074026523642 -0.012398763919 -546.080320479670 -0.006293956028 -546.083371925774 -0.003051446104 -546.085332568921 -0.001960643147 -546.085837179495 -0.000504610573 -546.085910209443 -0.000073029949 -546.085938330183 -0.000028120740 -546.085946112873 -0.000007782689 -546.085921249966 0.000024862907 -546.085922028815 -0.000000778849 -546.085922047132 -0.000000018317 -546.085922055410 -0.000000008277 -546.085922057288 -0.000000001878 -546.085922058362 -0.000000001075 -546.085922058867 -0.000000000505 -546.085922058967 -0.000000000100 -546.085922058993 -0.000000000026 -546.085922059004 -0.000000000012 -546.085922059 21 0.0000 5.392538132073e+02 -3.037869117225e+03 1.064002936384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 -545.809512739451 -545.912095472938 -0.102582733487 -546.061467505465 -0.149372032527 -546.073736776750 -0.012269271286 -546.080256651437 -0.006519874686 -546.083408037360 -0.003151385923 -546.085530585498 -0.002122548138 -546.086089249349 -0.000558663851 -546.086173837841 -0.000084588493 -546.086208934253 -0.000035096411 -546.086219068853 -0.000010134600 -546.086200217125 0.000018851728 -546.086201020942 -0.000000803816 -546.086201043314 -0.000000022372 -546.086201053062 -0.000000009748 -546.086201055780 -0.000000002718 -546.086201056797 -0.000000001017 -546.086201057193 -0.000000000396 -546.086201057250 -0.000000000057 -546.086201057260 -0.000000000010 -546.086201057271 -0.000000000010 -546.086201057276 -0.000000000005 -546.086201057 22 0.0000 5.392193813252e+02 -3.035926157993e+03 1.063043197227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719247746 LenY= 68719144905 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 (Enter /opt/g16/c02-avx2/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 152.710 13.361 170.202 -0.892 -2.145 140.652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H C C H H C H H C H H H H H H C C C C H H H C H C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 1 1 1 13 1 13 1 1 1 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00044 0.00021 0.00046 -0.00015 -0.00008 -0.00012 -0.00013 -0.00001 -0.00007 0.00002 0.00014 0.00005 0.00010 0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00000 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