Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 (5D, 7F) def2SVP 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4917,.3415,-.1394;-.0378,1.7333,-.0186;.0374,-.8115,-.2889;-1.5218,1.827,-.3832;.117,2.0878,1.0169;.5422,2.4213,-.657;-.9058,-1.9211,-.3956;-2.4956,1.002,.4825;-1.8072,2.8898,-.3157;-1.6449,1.5473,-1.4433;-2.2035,-1.631,.3782;-1.1413,-2.0957,-1.4603;-.4676,-2.8641,-.0245;-2.9737,-.3711,-.0401;-2.0777,.8818,1.4978;-3.4013,1.6149,.614;-2.8665,-2.5037,.2547;-1.9701,-1.5717,1.455;-3.0523,-.3374,-1.1418;-4.0062,-.5075,.3201;2.4431,.5443,.018;3.0554,-.8077,.1086;4.346,-.1166,.1594;2.5871,1.0965,-.9152;2.4545,1.1634,.92;2.8453,-1.4192,-.7814;2.7513,-1.3478,1.0157;4.907,.0888,-.754;4.8188,.121,1.1142; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9679802.1.houk_pod_xgold.q/Gau-12506.inp" -scrdir="/work/9679802.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 B-TS-cyclooctyne-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 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 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 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 29 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. -10.29464 -10.29153 -10.29089 -10.29015 -10.28923 -10.26945 -0.91430 -0.90172 -0.87235 -0.84735 -0.77018 -0.75742 -0.71244 -0.67907 -0.66678 -0.65203 -0.57025 -0.56742 -0.55555 -0.54027 -0.52133 -0.51593 -0.50895 -0.49136 -0.47277 -0.46435 -0.45964 -0.45132 -0.45010 -0.42712 -0.42143 -0.40270 -0.39350 -0.39219 -0.36056 -0.31642 -0.24343 0.03029 0.12447 0.13427 0.14542 0.15529 0.15782 0.17405 0.17611 0.18845 0.19106 0.20589 0.21077 0.21599 0.22469 0.23139 0.23728 0.24401 0.24974 0.25916 0.26620 0.26943 0.28297 0.30415 0.31623 0.33804 0.33928 0.36457 0.37488 0.38021 0.38580 0.43604 0.47896 0.49343 0.49996 0.50910 0.51734 0.52630 0.54367 0.56467 0.58077 0.58791 0.60687 0.62352 0.63908 0.66638 0.67719 0.68282 0.69441 0.70265 0.71488 0.71710 0.72180 0.72657 0.74101 0.74448 0.74761 0.75331 0.76206 0.76600 0.76899 0.77079 0.77358 0.77495 0.77807 0.78737 0.78916 0.79482 0.79833 0.80567 0.80766 0.81428 0.81643 0.82142 0.82948 0.84097 0.85290 0.86536 0.88746 0.91326 0.95268 0.98279 1.01921 1.04720 1.09011 1.10160 1.10305 1.12402 1.15085 1.18835 1.19387 1.20435 1.29517 1.31949 1.32567 1.33735 1.35143 1.39128 1.39500 1.40928 1.42704 1.44784 1.45782 1.47524 1.57698 1.60415 1.61586 1.64006 1.65459 1.65994 1.68652 1.70900 1.71850 1.72872 1.76379 1.78727 1.79904 1.80231 1.81308 1.81365 1.83043 1.84588 1.84992 1.85327 1.87727 1.89208 1.89534 1.90584 1.91700 1.92042 1.93032 1.93846 1.94311 1.94942 1.96772 1.96979 1.97739 1.98676 1.99655 2.01239 2.03169 2.03708 2.05066 2.06293 2.10123 2.10727 2.11727 2.13518 2.15483 2.17307 2.19674 2.20387 2.20826 2.24731 2.27710 2.27995 2.29688 2.31538 2.32896 2.33571 2.35214 2.37473 2.39141 2.41245 2.44442 2.46467 2.48310 2.51132 2.52640 2.53262 2.54568 2.56845 2.57965 2.62408 2.63503 2.65184 2.68002 2.70202 2.73325 2.77277 2.79097 2.80140 2.84775 2.87006 2.87864 2.92296 2.96527 2.97551 2.97913 3.00601 3.02705 3.07187 3.08221 3.08353 3.09311 3.10412 3.11786 3.13029 3.14354 3.17367 3.20920 3.23786 3.47579 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0.86637 0.88915 0.91255 0.95221 0.98189 1.01870 1.04606 1.08942 1.10241 1.10647 1.12380 1.14970 1.18503 1.19388 1.19972 1.29407 1.31816 1.32550 1.34283 1.35511 1.39102 1.39461 1.40987 1.42753 1.44893 1.45812 1.47389 1.57483 1.60189 1.61371 1.63768 1.65331 1.65932 1.68367 1.70923 1.71800 1.72845 1.75564 1.78548 1.80075 1.80418 1.81176 1.81756 1.83026 1.84480 1.85019 1.85444 1.87576 1.89193 1.89612 1.90552 1.91672 1.92043 1.92966 1.93749 1.94182 1.95012 1.96713 1.96899 1.97572 1.98439 1.99537 2.01049 2.03005 2.03664 2.04896 2.06285 2.10084 2.10686 2.11782 2.13112 2.15369 2.17317 2.20159 2.20276 2.20939 2.24604 2.27662 2.29006 2.29553 2.32237 2.32936 2.33787 2.35345 2.37549 2.39365 2.41689 2.44525 2.46657 2.48545 2.51083 2.52493 2.53139 2.54534 2.56852 2.57932 2.62415 2.63464 2.65066 2.67993 2.70442 2.73230 2.77236 2.78980 2.80504 2.84811 2.87201 2.87900 2.92179 2.96825 2.97518 2.98033 3.00576 3.02651 3.07145 3.08120 3.08311 3.09656 3.10377 3.11542 3.12970 3.13986 3.17325 3.20751 3.24266 3.47058 -0.8247 0.2217 0.0975 0.8596 -70.8267 -67.9312 -69.1793 1.7422 0.0831 0.4296 -1.5143 1.3812 0.1331 1.7422 0.0831 0.4296 -18.2994 -2.0204 0.8185 -6.4792 3.5487 -0.9609 3.8092 0.1837 -0.6709 -0.8567 -2543.3971 -776.5954 -171.7733 24.8620 -11.6336 2.5717 1.1061 4.6179 1.7405 -560.8283 -423.2848 -159.0101 2.0888 -0.2368 3.7269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1116,.3328,-.2492;-.1315,1.7577,-.0699;-.1359,-.8502,-.337;-1.6438,1.964,-.2884;.1537,2.0651,.9507;.4521,2.3837,-.7629;-.978,-2.0406,-.3299;-2.5627,1.0132,.5106;-1.8912,3.0071,-.0212;-1.8635,1.8603,-1.3665;-2.2857,-1.6508,.3904;-1.1922,-2.3552,-1.3651;-.5032,-2.8997,.1688;-2.9681,-.3567,-.106;-2.1341,.8526,1.5157;-3.499,1.5671,.6829;-2.996,-2.4876,.2866;-2.0781,-1.5562,1.4697;-2.8899,-.303,-1.2057;-4.0419,-.4842,.0993;3.1035,.6435,.0695;3.1555,-.851,.1339;4.4305,-.0573,.175;2.8397,1.1035,-.8855;2.7336,1.1842,.9438;2.912,-1.404,-.7764;2.8099,-1.3322,1.052;5.0772,-.0698,-.706;4.9732,.0035,1.1221; 0.000000 1.456574 0.000000 1.211776 2.621559 0.000000 2.396620 1.541917 3.193140 0.000000 2.107648 1.103301 3.200098 2.185552 0.000000 2.141477 1.101205 3.314357 2.189499 1.768303 0.000000 2.612813 3.900201 1.458210 4.059838 4.447140 4.669802 0.000000 2.862200 2.608112 3.174989 1.544968 2.946014 3.548096 3.541723 0.000000 3.348850 2.158689 4.249643 1.104774 2.452288 2.535663 5.138913 2.170079 0.000000 2.735393 2.166047 3.375079 1.105135 3.079034 2.449517 4.132269 2.174872 1.767971 0.000000 3.176630 4.058430 2.406700 3.733647 4.480221 5.010287 1.543046 2.681105 4.692667 3.948792 0.000000 3.189058 4.440554 2.106577 4.474226 5.168408 5.052017 1.102935 4.091797 5.572094 4.268556 2.184923 0.000000 3.316872 4.678295 2.142717 5.016538 5.068656 5.449273 1.100947 4.434992 6.070607 5.183111 2.187708 1.767488 0.000000 3.159151 3.538157 2.884171 2.678227 4.089879 4.431567 2.616510 1.556046 3.532982 2.779224 1.544917 2.955167 3.552138 0.000000 2.903118 2.709955 3.213244 2.175014 2.650173 3.771556 3.621218 1.104428 2.657664 3.065288 2.748836 4.413130 4.307322 2.188111 0.000000 3.927943 3.455951 4.265484 2.131442 3.696247 4.285857 4.516270 1.101399 2.270394 2.638427 3.451421 4.989971 5.402845 2.145969 1.751310 0.000000 4.230685 5.133724 3.354174 4.687846 5.575656 6.059691 2.156912 3.534606 5.613060 4.787399 1.102460 2.449409 2.529368 2.166897 3.661955 4.104864 0.000000 3.364225 4.140301 2.745051 3.958802 4.285339 5.187436 2.164149 2.785128 4.804352 4.445559 1.103151 3.075626 2.444886 2.171146 2.409880 3.520366 1.763422 0.000000 3.213734 3.625716 2.939199 2.744755 4.418288 4.310846 2.727962 2.187500 3.654724 2.399848 2.174667 2.668178 3.785262 1.103738 3.051637 2.726704 2.647723 3.063886 0.000000 4.247407 4.510703 3.947373 3.448926 4.982652 5.400372 3.463289 2.144639 4.102320 3.520032 2.128391 3.710270 4.285071 1.100691 2.726352 2.200663 2.267723 2.623749 1.750074 0.000000 3.024896 3.424371 3.590251 4.940587 3.391006 3.278978 4.901290 5.695431 5.526527 5.311713 5.866081 5.431655 5.056908 6.155958 5.437647 6.695028 6.859660 5.800755 6.200295 7.233961 0.000000 3.288451 4.201337 3.324920 5.580001 4.263955 4.309996 4.326259 6.026262 6.354392 5.898544 5.505732 4.838615 4.193452 6.148231 5.726401 7.101531 6.367377 5.447299 6.216314 7.206900 1.496703 0.000000 4.357260 4.915929 4.662911 6.418603 4.837107 4.760941 5.782779 7.082702 7.028066 6.757836 6.906080 6.266311 5.693940 7.410016 6.761651 8.110176 7.814871 6.803359 7.453588 8.483557 1.504382 1.502378 0.000000 2.905443 3.149801 3.601619 4.604239 3.392767 2.711978 4.976844 5.580657 5.172257 4.787923 5.956882 5.333693 5.320915 6.039072 5.528799 6.546352 6.951639 6.066826 5.908436 7.130744 1.092404 2.226849 2.236724 0.000000 3.003880 3.092777 3.743397 4.613952 2.726176 3.091476 5.079133 5.316796 5.063938 5.189243 5.791140 5.767985 5.268348 5.998832 4.912412 6.249868 6.836830 5.562308 6.201320 7.028856 1.092501 2.230621 2.238730 1.834165 0.000000 3.337201 4.445042 3.128784 5.686585 4.756611 4.516416 3.966977 6.121460 6.564961 5.814555 5.332835 4.253893 3.846361 6.010150 5.984070 7.215152 6.099928 5.474475 5.921070 7.068967 2.223571 1.092625 2.241545 2.510879 3.112788 0.000000 3.427295 4.411092 3.292283 5.700637 4.313557 4.760367 4.093830 5.887189 6.487016 6.154804 5.148237 4.785941 3.770095 5.973056 5.425025 6.952997 5.969000 4.910906 6.216446 6.969506 2.225935 1.092732 2.240781 3.112494 2.519842 1.832725 0.000000 5.002797 5.556478 5.284012 7.034375 5.616289 5.235883 6.378920 7.811609 7.648162 7.234242 7.610136 6.705362 6.317781 8.072704 7.601914 8.840805 8.485709 7.625055 7.986168 9.163963 2.237270 2.237925 1.092894 2.532795 3.128327 2.544187 3.134496 0.000000 5.062047 5.527701 5.381472 7.043990 5.244669 5.446010 6.457815 7.627802 7.579473 7.508730 7.480911 7.054167 6.271237 8.043745 7.168613 8.626467 8.391165 7.230101 8.206171 9.086049 2.238988 2.238434 1.093295 3.129270 2.537962 3.135932 2.543425 1.832582 0.000000 1.7665845 0.5394594 0.4324805 Grimme-D2 -0.0210238593 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= 254 254 254 254 254 MxSgAt= 29 MxSgA2= 29. 0 forward 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4917,.3415,-.1394;-.0378,1.7333,-.0186;.0374,-.8115,-.2889;-1.5218,1.827,-.3832;.117,2.0878,1.0169;.5422,2.4213,-.657;-.9058,-1.9211,-.3956;-2.4956,1.002,.4825;-1.8072,2.8898,-.3157;-1.6449,1.5473,-1.4433;-2.2035,-1.631,.3782;-1.1413,-2.0957,-1.4603;-.4676,-2.8641,-.0245;-2.9737,-.3711,-.0401;-2.0777,.8818,1.4978;-3.4013,1.6149,.614;-2.8665,-2.5037,.2547;-1.9701,-1.5717,1.455;-3.0523,-.3374,-1.1418;-4.0062,-.5075,.3201;2.4431,.5443,.018;3.0554,-.8077,.1086;4.346,-.1166,.1594;2.5871,1.0965,-.9152;2.4545,1.1634,.92;2.8453,-1.4192,-.7814;2.7513,-1.3478,1.0157;4.907,.0888,-.754;4.8188,.121,1.1142; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4917,.3415,-.1394;-.0378,1.7333,-.0186;.0374,-.8115,-.2889;-1.5218,1.827,-.3832;.117,2.0878,1.0169;.5422,2.4213,-.657;-.9058,-1.9211,-.3956;-2.4956,1.002,.4825;-1.8072,2.8898,-.3157;-1.6449,1.5473,-1.4433;-2.2035,-1.631,.3782;-1.1413,-2.0956,-1.4603;-.4676,-2.8641,-.0245;-2.9737,-.3711,-.0401;-2.0776,.8818,1.4978;-3.4013,1.6149,.614;-2.8665,-2.5037,.2547;-1.9701,-1.5717,1.455;-3.0523,-.3374,-1.1418;-4.0062,-.5075,.3201;2.4431,.5443,.018;3.0554,-.8077,.1086;4.346,-.1166,.1594;2.5871,1.0965,-.9152;2.4545,1.1634,.92;2.8453,-1.4192,-.7814;2.7513,-1.3478,1.0157;4.907,.0889,-.754;4.8188,.121,1.1142; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210136853 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5036,.3551,-.1324;-.0501,1.7412,-.0141;.0297,-.8058,-.2846;-1.5316,1.8354,-.3786;.1061,2.0962,1.0213;.531,2.4287,-.6523;-.9166,-1.9112,-.3911;-2.5051,1.0103,.4873;-1.8182,2.8978,-.3117;-1.6551,1.5555,-1.4388;-2.2135,-1.6228,.3831;-1.1517,-2.0875,-1.4556;-.4759,-2.8532,-.0189;-2.9832,-.3628,-.0354;-2.087,.8901,1.5026;-3.4109,1.6228,.6193;-2.8766,-2.4953,.26;-1.9795,-1.5634,1.4598;-3.0617,-.3291,-1.1371;-4.0157,-.499,.3246;2.3975,.55,.0198;3.0481,-.7926,.1132;4.3504,-.1175,.1652;2.5921,1.1082,-.9045;2.4581,1.1742,.9203;2.8422,-1.4074,-.7759;2.7466,-1.3359,1.0199;4.9026,.1009,-.7502;4.8149,.1321,1.1205; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210036944 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5259,.3598,-.1301;-.0528,1.7405,-.0143;.0321,-.8077,-.2851;-1.532,1.8353,-.3787;.1043,2.0963,1.0209;.5287,2.4282,-.6523;-.9181,-1.9094,-.3912;-2.5053,1.0103,.4873;-1.8194,2.8973,-.3123;-1.6561,1.5553,-1.4391;-2.2141,-1.6229,.3833;-1.1528,-2.0875,-1.4557;-.4749,-2.8505,-.0182;-2.9835,-.3628,-.0353;-2.087,.89,1.5026;-3.4113,1.6223,.6197;-2.8772,-2.4954,.2605;-1.9797,-1.5634,1.4599;-3.0618,-.3292,-1.1371;-4.016,-.4989,.3245;2.3613,.5468,.0169;3.0497,-.7853,.1131;4.3635,-.1266,.1663;2.6006,1.1096,-.8976;2.4656,1.1745,.9145;2.8489,-1.4043,-.7748;2.7518,-1.3327,1.0192;4.9076,.1045,-.7507;4.8203,.1349,1.1219; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0209960018 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5492,.3637,-.1277;-.0549,1.7396,-.0145;.0355,-.8083,-.2853;-1.5325,1.8348,-.3789;.102,2.0967,1.0205;.526,2.4283,-.6522;-.9195,-1.9072,-.3914;-2.5056,1.0102,.4874;-1.8199,2.8967,-.3128;-1.6574,1.555,-1.4393;-2.2149,-1.623,.3836;-1.1537,-2.087,-1.4557;-.474,-2.8475,-.0176;-2.9838,-.3628,-.0353;-2.087,.89,1.5026;-3.4117,1.6219,.6203;-2.8777,-2.4956,.2608;-1.9801,-1.5634,1.4601;-3.0619,-.3293,-1.137;-4.0164,-.4987,.3243;2.3255,.5433,.014;3.0506,-.7775,.1129;4.3758,-.1358,.1673;2.6012,1.1089,-.8901;2.4653,1.1728,.9072;2.8562,-1.4017,-.7733;2.7575,-1.3299,1.0182;4.9125,.1082,-.7509;4.8257,.1378,1.123; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0209922608 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5726,.3666,-.1255;-.0564,1.7384,-.0146;.0401,-.8079,-.2855;-1.533,1.8338,-.3792;.0994,2.0972,1.0201;.5227,2.4293,-.6518;-.9206,-1.9043,-.3915;-2.5059,1.0101,.4875;-1.8196,2.8958,-.313;-1.6589,1.5545,-1.4397;-2.2156,-1.6229,.3839;-1.1546,-2.0856,-1.4557;-.4734,-2.844,-.0173;-2.9842,-.3629,-.0352;-2.087,.8899,1.5026;-3.4121,1.6215,.6208;-2.878,-2.4958,.261;-1.9806,-1.5634,1.4603;-3.062,-.3295,-1.1369;-4.0169,-.4985,.324;2.2899,.5393,.0111;3.051,-.7691,.1126;4.3875,-.1452,.1683;2.595,1.1077,-.8833;2.4583,1.1704,.8997;2.8639,-1.3991,-.7716;2.7634,-1.327,1.017;4.9175,.1121,-.7506;4.8309,.1409,1.1237; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0209939984 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5955,.3686,-.1233;-.0571,1.7367,-.0147;.046,-.8066,-.2855;-1.5333,1.8321,-.3796;.0963,2.0976,1.0198;.5191,2.431,-.6513;-.9214,-1.9006,-.3915;-2.5064,1.0099,.4877;-1.8185,2.8945,-.313;-1.6607,1.5537,-1.4402;-2.2165,-1.6226,.3842;-1.1553,-2.083,-1.4556;-.4728,-2.84,-.0173;-2.9848,-.3629,-.035;-2.0871,.8898,1.5026;-3.4125,1.6213,.6213;-2.878,-2.4961,.261;-1.9814,-1.5634,1.4607;-3.0621,-.3296,-1.1368;-4.0178,-.4982,.3237;2.2548,.535,.0082;3.0508,-.7601,.1122;4.3989,-.155,.1693;2.5819,1.1064,-.8776;2.4444,1.1679,.8923;2.8717,-1.3961,-.7697;2.7693,-1.3237,1.0155;4.9225,.116,-.7498;4.8361,.144,1.1241; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210031479 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6166,.3697,-.1214;-.057,1.7345,-.0149;.0535,-.8049,-.2853;-1.5334,1.8295,-.3801;.093,2.0975,1.0195;.5153,2.4331,-.6504;-.9217,-1.8955,-.3913;-2.5071,1.0096,.4879;-1.8163,2.8924,-.3129;-1.6626,1.5522,-1.4408;-2.2173,-1.6219,.3847;-1.1556,-2.0784,-1.4554;-.4724,-2.835,-.0178;-2.9858,-.3629,-.0348;-2.0874,.8896,1.5026;-3.4129,1.6213,.6218;-2.8773,-2.4964,.2603;-1.9826,-1.5633,1.4612;-3.0623,-.3297,-1.1366;-4.019,-.4978,.3232;2.2205,.5306,.0053;3.0499,-.7498,.1117;4.4104,-.1658,.1704;2.5619,1.1059,-.8732;2.4235,1.1659,.8851;2.8793,-1.3922,-.7677;2.7749,-1.3193,1.0137;4.928,.1196,-.7485;4.8416,.1466,1.1242; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210230366 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6335,.3696,-.1197;-.056,1.7312,-.015;.0633,-.8036,-.285;-1.5331,1.8254,-.3808;.0894,2.0961,1.0195;.5117,2.435,-.6491;-.9212,-1.888,-.391;-2.508,1.0089,.4881;-1.8129,2.889,-.313;-1.6645,1.5492,-1.4415;-2.218,-1.6205,.3852;-1.1554,-2.07,-1.4552;-.4722,-2.8285,-.0196;-2.9875,-.3629,-.0343;-2.088,.8891,1.5027;-3.4131,1.6218,.622;-2.8753,-2.4966,.2585;-1.9846,-1.5629,1.4621;-3.063,-.3299,-1.1362;-4.0211,-.4975,.3228;2.1879,.5267,.0025;3.0483,-.7374,.1109;4.4228,-.1786,.1716;2.5344,1.1072,-.8704;2.3951,1.1655,.8786;2.886,-1.386,-.7658;2.7793,-1.3125,1.0115;4.9349,.1217,-.7464;4.8483,.1475,1.124; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210574627 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6403,.3682,-.1186;-.0551,1.7261,-.0149;.0766,-.8054,-.2844;-1.532,1.8184,-.382;.0855,2.0914,1.02;.5091,2.4346,-.647;-.9201,-1.8766,-.3907;-2.5096,1.0077,.4886;-1.8084,2.8829,-.3151;-1.6654,1.5419,-1.4424;-2.2184,-1.6172,.3859;-1.1553,-2.0539,-1.4555;-.4737,-2.8203,-.0245;-2.9909,-.3627,-.0333;-2.0897,.8879,1.5032;-3.4128,1.6235,.6217;-2.8705,-2.4965,.2544;-1.9879,-1.5619,1.4635;-3.0653,-.3299,-1.1353;-4.0248,-.4974,.323;2.162,.5263,0;3.046,-.7213,.1097;4.4373,-.1954,.1731;2.5019,1.114,-.8701;2.3618,1.1698,.8736;2.8888,-1.3746,-.7646;2.7797,-1.3005,1.0086;4.9459,.1183,-.743;4.8586,.1419,1.1241; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210896908 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6389,.3661,-.1178;-.0574,1.7194,-.0141;.092,-.8128,-.2829;-1.5317,1.8089,-.3842;.0808,2.0837,1.0215;.5074,2.429,-.6442;-.9202,-1.8648,-.3918;-2.5125,1.0061,.4892;-1.8068,2.8741,-.324;-1.6634,1.5269,-1.4433;-2.2181,-1.6115,.3865;-1.158,-2.0317,-1.4579;-.4812,-2.8161,-.036;-2.9969,-.3621,-.0313;-2.0931,.8861,1.504;-3.4128,1.6264,.6209;-2.8638,-2.4949,.2503;-1.99,-1.5587,1.4648;-3.0725,-.3297,-1.1332;-4.0299,-.4984,.3268;2.1508,.536,-.0016;3.0434,-.7036,.108;4.4512,-.2151,.1747;2.4882,1.1298,-.8713;2.3491,1.1837,.8722;2.8803,-1.3571,-.7652;2.7704,-1.2836,1.0046;4.9622,.0992,-.7391;4.8732,.1194,1.1257; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0211034873 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6425,.365,-.1163;-.0634,1.7125,-.0125;.1081,-.8209,-.2798;-1.5343,1.7988,-.388;.0704,2.0761,1.0239;.5015,2.4248,-.6394;-.9219,-1.8545,-.3954;-2.5176,1.0055,.4897;-1.809,2.8648,-.3398;-1.6621,1.5064,-1.4448;-2.2179,-1.6052,.3871;-1.1639,-2.0068,-1.463;-.492,-2.8149,-.053;-3.0047,-.3612,-.0279;-2.0976,.8857,1.5043;-3.4151,1.6299,.6207;-2.8584,-2.492,.2501;-1.9886,-1.5531,1.465;-3.0859,-.3294,-1.1294;-4.0354,-.5002,.336;2.1518,.5494,-.0024;3.043,-.6895,.1063;4.4591,-.232,.176;2.4698,1.1441,-.8756;2.3315,1.1977,.8718;2.8716,-1.3407,-.7675;2.7607,-1.2685,1.0011;4.9844,.0667,-.7345;4.8936,.0818,1.1282; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210982650 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6493,.3662,-.1143;-.0678,1.7076,-.0106;.122,-.8272,-.2765;-1.5379,1.7899,-.3924;.0619,2.0704,1.0267;.4978,2.4214,-.635;-.9228,-1.848,-.4003;-2.5237,1.0052,.4897;-1.8143,2.8562,-.3583;-1.66,1.4854,-1.4466;-2.2165,-1.6006,.3872;-1.1686,-1.9863,-1.4692;-.5031,-2.8185,-.0722;-3.0121,-.3614,-.0236;-2.1038,.8877,1.5045;-3.4194,1.6328,.6186;-2.8541,-2.49,.2537;-1.9823,-1.5471,1.4641;-3.1033,-.3303,-1.1243;-4.0389,-.5042,.3502;2.1472,.5639,-.0032;3.0405,-.6776,.105;4.4653,-.2478,.177;2.5001,1.1622,-.8729;2.3663,1.2172,.8709;2.8565,-1.3259,-.7694;2.747,-1.2566,.9972;5.0014,.0305,-.7343;4.9097,.0398,1.1335; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0211038128 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6435,.3671,-.1137;-.0731,1.7043,-.0092;.1317,-.8298,-.2735;-1.5408,1.7816,-.397;.0466,2.065,1.03;.489,2.4246,-.6286;-.9227,-1.8398,-.405;-2.5291,1.0057,.4893;-1.8175,2.8476,-.3783;-1.6601,1.4619,-1.4476;-2.2147,-1.5968,.3876;-1.1729,-1.9571,-1.4759;-.5082,-2.8161,-.0932;-3.0188,-.3617,-.0186;-2.1114,.8913,1.5052;-3.424,1.6355,.6144;-2.8479,-2.4895,.2567;-1.9768,-1.5417,1.4637;-3.1234,-.3325,-1.1181;-4.0413,-.5079,.3671;2.1627,.573,-.0024;3.042,-.6706,.1042;4.4695,-.2585,.1781;2.464,1.1671,-.8778;2.3294,1.2228,.8683;2.8577,-1.3146,-.7724;2.7452,-1.246,.996;5.0277,-.0069,-.7296;4.9365,-.0075,1.1365; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210991032 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6578,.3686,-.1106;-.078,1.7006,-.0072;.1416,-.8309,-.2705;-1.5441,1.772,-.4032;.0359,2.0607,1.033;.4852,2.4252,-.6214;-.9224,-1.8309,-.4119;-2.536,1.0066,.488;-1.8212,2.8385,-.3968;-1.6571,1.4429,-1.451;-2.211,-1.5929,.3881;-1.1754,-1.9355,-1.4831;-.5128,-2.8146,-.1138;-3.026,-.3628,-.011;-2.1191,.8986,1.5051;-3.4294,1.6395,.6069;-2.8408,-2.4885,.2588;-1.9678,-1.5393,1.463;-3.1415,-.3357,-1.1096;-4.0433,-.5129,.3862;2.1511,.5812,-.0031;3.042,-.6617,.1035;4.4755,-.2716,.1791;2.471,1.1773,-.8798;2.3404,1.234,.871;2.8512,-1.3071,-.7722;2.7401,-1.2405,.9932;5.0404,-.0407,-.7283;4.9511,-.0522,1.1396; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0211008196 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6495,.3707,-.1086;-.0834,1.6983,-.0051;.1509,-.8329,-.2687;-1.5484,1.7623,-.4097;.0226,2.0578,1.036;.4784,2.4259,-.6161;-.9228,-1.8227,-.4193;-2.5444,1.0075,.4861;-1.8266,2.8282,-.4168;-1.6556,1.4213,-1.4547;-2.2079,-1.5894,.3885;-1.1797,-1.9123,-1.4912;-.5194,-2.8122,-.135;-3.0345,-.3646,-.0023;-2.1305,.9085,1.5053;-3.4374,1.6429,.5964;-2.8339,-2.4881,.2621;-1.9571,-1.5372,1.4619;-3.1646,-.3407,-1.0993;-4.0458,-.5191,.4093;2.1669,.5932,-.0014;3.0417,-.6556,.1029;4.484,-.2871,.1802;2.4883,1.1882,-.876;2.3594,1.2446,.8698;2.8458,-1.2972,-.7735;2.7349,-1.2319,.9913;5.0507,-.0596,-.7281;4.9644,-.0867,1.1426; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0211045151 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6685,.3738,-.1057;-.0882,1.6952,-.0035;.1591,-.8294,-.2672;-1.5512,1.7515,-.4163;.0098,2.0546,1.0386;.4718,2.4284,-.6102;-.9218,-1.8109,-.4273;-2.5525,1.0088,.4835;-1.8315,2.817,-.4422;-1.6518,1.3936,-1.4566;-2.2033,-1.5862,.3894;-1.1842,-1.8814,-1.4998;-.5229,-2.8081,-.1616;-3.0423,-.3671,.0076;-2.1453,.9197,1.5064;-3.4457,1.6462,.5815;-2.8244,-2.4886,.2661;-1.9453,-1.5336,1.461;-3.1934,-.3474,-1.0872;-4.0453,-.5262,.4384;2.1627,.5974,.0002;3.0433,-.6531,.1032;4.4833,-.297,.1803;2.48,1.1922,-.8764;2.3551,1.2489,.8727;2.838,-1.2904,-.7748;2.7285,-1.2284,.9902;5.0566,-.0783,-.7245;4.9741,-.1248,1.1424; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0211211580 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6614,.3771,-.1027;-.0914,1.6939,-.0015;.1681,-.8292,-.2676;-1.5536,1.74,-.4243;-.0008,2.0535,1.0409;.4671,2.4301,-.6055;-.9212,-1.7997,-.4371;-2.561,1.0102,.4804;-1.8345,2.8045,-.4657;-1.6466,1.3693,-1.4603;-2.1972,-1.5826,.3911;-1.1889,-1.8548,-1.5086;-.5247,-2.8013,-.1874;-3.0504,-.3701,.0195;-2.157,.9322,1.5056;-3.4532,1.6503,.5677;-2.8136,-2.4889,.2713;-1.9308,-1.5311,1.4608;-3.2166,-.3551,-1.0729;-4.0456,-.5328,.4655;2.1702,.606,.0033;3.0424,-.6481,.1032;4.4919,-.3136,.1814;2.4853,1.2016,-.8734;2.3587,1.2547,.8772;2.8356,-1.2856,-.7749;2.7276,-1.2263,.9883;5.0595,-.0841,-.7246;4.9829,-.1526,1.144; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0211314506 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6758,.3805,-.0998;-.0973,1.6911,-.001;.1746,-.8245,-.269;-1.557,1.727,-.4328;-.0151,2.0525,1.0418;.4592,2.4322,-.6016;-.9218,-1.7863,-.4476;-2.5695,1.0111,.4773;-1.8392,2.7904,-.4915;-1.6432,1.3412,-1.464;-2.1916,-1.5789,.3936;-1.1973,-1.8239,-1.5183;-.5295,-2.7945,-.2162;-3.0586,-.3734,.032;-2.1682,.9447,1.5044;-3.461,1.6533,.5544;-2.803,-2.4891,.2785;-1.9146,-1.5274,1.4606;-3.242,-.3644,-1.0578;-4.0457,-.54,.4947;2.1746,.6109,.0088;3.0429,-.6487,.1045;4.4908,-.3237,.1807;2.4908,1.2082,-.8661;2.368,1.258,.884;2.8279,-1.2793,-.7762;2.723,-1.2253,.9883;5.0598,-.0867,-.7229;4.9906,-.1817,1.1434; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0211562154 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6722,.3854,-.0971;-.0998,1.6911,-.0007;.1827,-.8221,-.2719;-1.5589,1.7151,-.4417;-.0255,2.0531,1.0421;.4546,2.4342,-.6;-.9212,-1.7735,-.4592;-2.576,1.012,.4741;-1.8444,2.7766,-.5205;-1.6373,1.3117,-1.467;-2.1833,-1.5755,.3962;-1.205,-1.7922,-1.5282;-.5315,-2.7871,-.248;-3.0649,-.3773,.0459;-2.1787,.958,1.5036;-3.4673,1.656,.5395;-2.7897,-2.4898,.2871;-1.895,-1.5229,1.4602;-3.2693,-.3745,-1.0408;-4.0422,-.5474,.5287;2.1768,.6161,.0148;3.0421,-.6463,.1058;4.4959,-.3384,.1813;2.4967,1.2163,-.8583;2.3664,1.2574,.894;2.8216,-1.275,-.7757;2.7196,-1.2262,.9871;5.0584,-.0874,-.7223;4.9973,-.2091,1.1434; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0211708510 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6826,.3883,-.0954;-.1047,1.6891,-.0028;.1863,-.8169,-.2767;-1.5616,1.7021,-.451;-.038,2.0539,1.0397;.4473,2.4366,-.5996;-.9229,-1.7606,-.4714;-2.5822,1.0125,.4717;-1.8483,2.7612,-.5464;-1.6346,1.2844,-1.4703;-2.1765,-1.5724,.3998;-1.2159,-1.7619,-1.5378;-.5348,-2.7782,-.2795;-3.0709,-.381,.0601;-2.186,.9709,1.5021;-3.473,1.6579,.5281;-2.7779,-2.4906,.2972;-1.8753,-1.5191,1.4603;-3.2906,-.3847,-1.0227;-4.0393,-.5533,.5576;2.1826,.6215,.0244;3.0404,-.6468,.1088;4.4946,-.3477,.1802;2.5004,1.2246,-.845;2.3748,1.2591,.9067;2.8137,-1.2686,-.7759;2.7178,-1.2278,.9885;5.057,-.09,-.7217;5.0068,-.241,1.1418; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0211998867 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6796,.3933,-.0921;-.1074,1.6906,-.005;.1938,-.8145,-.2796;-1.5634,1.6913,-.4605;-.0471,2.0588,1.0365;.4427,2.4375,-.6032;-.9238,-1.748,-.4845;-2.5855,1.0134,.4695;-1.855,2.7479,-.5784;-1.629,1.2532,-1.4729;-2.1674,-1.5696,.4023;-1.2274,-1.7253,-1.549;-.5401,-2.7735,-.3182;-3.0752,-.3846,.0754;-2.1904,.9836,1.5006;-3.4764,1.6595,.5173;-2.7646,-2.4913,.3061;-1.8537,-1.5154,1.4589;-3.3209,-.3953,-1.0037;-4.0321,-.5596,.5979;2.1815,.6221,.0307;3.041,-.6468,.1102;4.4968,-.3577,.182;2.5134,1.2348,-.8315;2.3647,1.2502,.9199;2.8117,-1.2663,-.7758;2.7146,-1.2304,.9873;5.0552,-.0879,-.719;5.0094,-.2649,1.1416; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0212137337 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6863,.3948,-.095;-.1102,1.6892,-.0101;.1939,-.8103,-.2875;-1.5648,1.6803,-.4692;-.0541,2.0598,1.0307;.438,2.4389,-.6078;-.9253,-1.7381,-.4961;-2.5884,1.0139,.4685;-1.8578,2.7333,-.6012;-1.6269,1.2299,-1.4749;-2.1604,-1.568,.4056;-1.236,-1.7032,-1.5556;-.5411,-2.7619,-.3442;-3.0781,-.3879,.0898;-2.1932,.996,1.5001;-3.4791,1.661,.5087;-2.7537,-2.4928,.3166;-1.8326,-1.5128,1.4582;-3.3367,-.404,-.9838;-4.0256,-.5634,.6242;2.1857,.6291,.0461;3.0361,-.6453,.1144;4.4961,-.3662,.1806;2.5042,1.2413,-.8134;2.3772,1.2532,.9401;2.7958,-1.255,-.7761;2.7128,-1.2352,.9883;5.051,-.0905,-.7206;5.0233,-.3045,1.1399; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0212429192 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6865,.3982,-.0878;-.1133,1.6904,-.0148;.2004,-.8084,-.2879;-1.5671,1.6708,-.4779;-.0621,2.0694,1.0234;.4323,2.4373,-.6174;-.9286,-1.7265,-.5087;-2.5898,1.0144,.4672;-1.864,2.7208,-.6298;-1.6247,1.2023,-1.4767;-2.1531,-1.5659,.4084;-1.2537,-1.6607,-1.5677;-.5497,-2.7626,-.3898;-3.0803,-.3905,.103;-2.1927,1.0059,1.4977;-3.4806,1.661,.5033;-2.7429,-2.4934,.3256;-1.8135,-1.5097,1.4569;-3.3604,-.4138,-.9664;-4.0174,-.5673,.6583;2.185,.6277,.0499;3.038,-.6468,.1148;4.495,-.3711,.183;2.5313,1.2598,-.7959;2.3556,1.2378,.9523;2.8013,-1.2544,-.7772;2.7101,-1.2359,.9868;5.0508,-.0862,-.7151;5.0244,-.3293,1.1377; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0212554779 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6871,.401,-.0944;-.1148,1.6913,-.0215;.2009,-.8049,-.2967;-1.5686,1.6616,-.4863;-.0653,2.0741,1.0152;.429,2.4376,-.6268;-.9295,-1.7173,-.5201;-2.5897,1.0146,.4682;-1.8693,2.7086,-.6537;-1.6227,1.1792,-1.4788;-2.1466,-1.5646,.4087;-1.256,-1.6477,-1.5716;-.5524,-2.7469,-.4065;-3.0845,-.3928,.1192;-2.1886,1.0137,1.4973;-3.4794,1.663,.5027;-2.7335,-2.4942,.3295;-1.7962,-1.5104,1.4538;-3.3895,-.4195,-.9454;-4.0101,-.5706,.6972;2.1859,.6295,.0655;3.0361,-.6465,.1194;4.4974,-.3775,.1841;2.5175,1.2582,-.7774;2.3676,1.2354,.9741;2.7954,-1.2461,-.7779;2.7116,-1.2465,.9861;5.0477,-.0792,-.7131;5.028,-.3513,1.1378; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0212866856 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.69,.4014,-.0906;-.1163,1.6906,-.0326;.2043,-.8044,-.2982;-1.5706,1.6526,-.4944;-.066,2.084,.9999;.4245,2.4324,-.6461;-.9339,-1.7072,-.5312;-2.5885,1.0143,.4698;-1.8724,2.6951,-.6697;-1.6269,1.1628,-1.4806;-2.1414,-1.564,.4132;-1.2765,-1.6044,-1.5833;-.5603,-2.7502,-.453;-3.0829,-.3949,.1318;-2.1806,1.0211,1.4964;-3.4773,1.6637,.505;-2.7258,-2.4951,.3358;-1.7802,-1.5122,1.4546;-3.3854,-.4251,-.9257;-4.002,-.5702,.7061;2.1856,.6329,.0755;3.0335,-.6458,.1187;4.4936,-.3801,.187;2.5321,1.2772,-.7564;2.3523,1.2254,.9926;2.7855,-1.2375,-.7825;2.708,-1.2499,.9816;5.0425,-.0679,-.7069;5.044,-.4028,1.141; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0213049184 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6915,.4038,-.0905;-.1179,1.6921,-.0419;.2043,-.8009,-.3037;-1.5729,1.645,-.501;-.0655,2.0991,.9854;.4193,2.4273,-.6669;-.9359,-1.6982,-.5438;-2.5858,1.0139,.4721;-1.8799,2.6862,-.6933;-1.6282,1.1389,-1.482;-2.1344,-1.5635,.4118;-1.2804,-1.5894,-1.5875;-.5644,-2.7345,-.4733;-3.0853,-.3967,.146;-2.1723,1.0244,1.4962;-3.4743,1.6637,.5093;-2.7176,-2.4963,.3406;-1.7611,-1.5127,1.4495;-3.4248,-.4319,-.91;-3.9923,-.5757,.7573;2.1861,.6328,.0854;3.0314,-.6465,.1224;4.4953,-.3875,.1902;2.5376,1.287,-.7351;2.3488,1.2143,1.0108;2.7886,-1.2301,-.7848;2.7006,-1.2575,.9785;5.0423,-.0577,-.6982;5.0263,-.3949,1.1344; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210329928 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4612,.3447,-.137;-.0442,1.7422,-.0136;.0264,-.8004,-.2836;-1.5307,1.8352,-.3784;.1092,2.0962,1.0219;.5347,2.4306,-.6522;-.9136,-1.9144,-.3907;-2.5048,1.0104,.4872;-1.8149,2.8985,-.3102;-1.6533,1.5558,-1.4384;-2.2122,-1.6225,.3827;-1.1496,-2.087,-1.4555;-.4779,-2.8582,-.0206;-2.9829,-.3627,-.0354;-2.087,.8903,1.5025;-3.4103,1.6237,.6183;-2.8751,-2.4952,.2589;-1.9793,-1.5633,1.4596;-3.0616,-.329,-1.1371;-4.0153,-.4992,.325;2.4701,.5553,.0256;3.0441,-.8061,.1134;4.3229,-.099,.163;2.5635,1.1015,-.9165;2.4321,1.1694,.9291;2.8297,-1.4144,-.7774;2.7373,-1.3431,1.0209;4.8927,.0936,-.7484;4.804,.1265,1.1172; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210407148 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4411,.3392,-.1392;-.0411,1.7426,-.0133;.0251,-.7971,-.2831;-1.5303,1.835,-.3783;.1106,2.0963,1.0222;.5364,2.4317,-.6521;-.9122,-1.9159,-.3906;-2.5046,1.0104,.4871;-1.8129,2.8988,-.3094;-1.6526,1.5559,-1.4382;-2.2117,-1.6223,.3826;-1.1485,-2.0866,-1.4554;-.479,-2.8604,-.0214;-2.9827,-.3627,-.0355;-2.087,.8903,1.5024;-3.4099,1.6242,.6179;-2.8744,-2.4952,.2583;-1.9792,-1.5633,1.4595;-3.0616,-.3289,-1.1371;-4.0151,-.4993,.3251;2.5065,.5575,.0284;3.0417,-.8124,.1134;4.3084,-.0896,.1618;2.5457,1.0962,-.9212;2.4157,1.1649,.932;2.8243,-1.4183,-.7779;2.7332,-1.347,1.0212;4.8878,.0897,-.7472;4.7985,.1235,1.1153; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210348912 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4236,.3419,-.1405;-.0393,1.7428,-.0132;.0212,-.8012,-.2833;-1.5297,1.8355,-.3781;.113,2.0957,1.0226;.5397,2.43,-.6526;-.9113,-1.9178,-.3904;-2.5044,1.0105,.4871;-1.8126,2.8992,-.3091;-1.6514,1.5563,-1.4381;-2.2109,-1.6223,.3823;-1.1477,-2.0874,-1.4555;-.4783,-2.8626,-.0217;-2.9824,-.3627,-.0355;-2.0871,.8905,1.5025;-3.4095,1.6246,.6173;-2.8739,-2.4949,.258;-1.9788,-1.5633,1.4594;-3.0615,-.3288,-1.1371;-4.0147,-.4995,.3253;2.5437,.5603,.0313;3.0375,-.8207,.1134;4.2952,-.0783,.1606;2.5315,1.0873,-.9246;2.403,1.1567,.9347;2.8219,-1.4236,-.7784;2.7304,-1.3527,1.022;4.8816,.0847,-.7464;4.7909,.121,1.1135; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210282749 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4058,.3415,-.1421;-.0381,1.7436,-.013;.0183,-.802,-.2833;-1.5293,1.8364,-.3779;.1149,2.0955,1.0228;.5424,2.428,-.6533;-.911,-1.9203,-.3904;-2.5041,1.0106,.487;-1.8131,2.8998,-.3091;-1.6504,1.5568,-1.4378;-2.2104,-1.6225,.3821;-1.1476,-2.089,-1.4555;-.4778,-2.8647,-.0217;-2.9821,-.3627,-.0356;-2.0872,.8906,1.5026;-3.4092,1.6248,.6169;-2.8739,-2.4947,.258;-1.9784,-1.5634,1.4592;-3.0616,-.3287,-1.1372;-4.0142,-.4997,.3255;2.5812,.5629,.0341;3.0333,-.8294,.1134;4.2816,-.0665,.1593;2.5218,1.0779,-.9253;2.3947,1.1478,.9355;2.8206,-1.4289,-.7798;2.7283,-1.3584,1.0233;4.8769,.0802,-.7454;4.7847,.1191,1.1118; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210193119 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3892,.3423,-.1435;-.0373,1.7445,-.0128;.0152,-.8039,-.2834;-1.5291,1.8376,-.3776;.117,2.0955,1.023;.5453,2.426,-.6542;-.9108,-1.9231,-.3904;-2.5038,1.0108,.4869;-1.8137,2.9007,-.309;-1.6492,1.5575,-1.4375;-2.2098,-1.6228,.3818;-1.1474,-2.0913,-1.4555;-.4775,-2.8672,-.0215;-2.9816,-.3626,-.0357;-2.0873,.8908,1.5027;-3.4089,1.625,.6165;-2.874,-2.4945,.2581;-1.9778,-1.5635,1.4589;-3.0615,-.3286,-1.1373;-4.0136,-.4999,.3258;2.6187,.5653,.0369;3.0292,-.8385,.1135;4.2679,-.0542,.158;2.511,1.0673,-.9258;2.3856,1.1376,.9361;2.8189,-1.4349,-.7815;2.7256,-1.3649,1.0247;4.8715,.0753,-.7439;4.7778,.1173,1.1096; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210079980 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3728,.3426,-.1449;-.0368,1.7457,-.0126;.012,-.8053,-.2835;-1.529,1.8391,-.3773;.1188,2.0957,1.0232;.5479,2.424,-.6552;-.9108,-1.9262,-.3905;-2.5035,1.011,.4868;-1.8148,2.9019,-.309;-1.6483,1.5585,-1.4371;-2.2094,-1.6233,.3816;-1.1474,-2.0941,-1.4556;-.4773,-2.8698,-.0211;-2.9811,-.3627,-.0359;-2.0873,.891,1.5028;-3.4087,1.6251,.6161;-2.8745,-2.4943,.2585;-1.9771,-1.5636,1.4586;-3.0615,-.3285,-1.1374;-4.0129,-.5001,.326;2.6561,.5676,.0396;3.0251,-.8481,.1136;4.254,-.0415,.1567;2.5045,1.0561,-.9237;2.3809,1.1267,.9349;2.8177,-1.4406,-.7833;2.7231,-1.3713,1.0262;4.8665,.071,-.7421;4.7713,.1159,1.1073; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0209950115 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3567,.3433,-.1462;-.0367,1.7472,-.0123;.0086,-.8072,-.2837;-1.5291,1.841,-.377;.1208,2.0962,1.0233;.5505,2.4217,-.6563;-.9109,-1.9297,-.3906;-2.5032,1.0113,.4867;-1.8162,2.9034,-.3089;-1.6474,1.5599,-1.4368;-2.209,-1.6238,.3814;-1.1475,-2.0977,-1.4556;-.4771,-2.8726,-.0204;-2.9804,-.3627,-.0361;-2.0873,.8914,1.5028;-3.4086,1.6251,.6158;-2.8752,-2.4941,.259;-1.9763,-1.5638,1.4583;-3.0613,-.3285,-1.1375;-4.012,-.5002,.3263;2.6935,.5697,.0423;3.0213,-.8579,.1138;4.2401,-.0286,.1554;2.4997,1.0445,-.921;2.3784,1.1153,.9333;2.8163,-1.4465,-.7855;2.7205,-1.378,1.0279;4.8608,.0671,-.7399;4.7643,.1152,1.1046; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0209794405 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3401,.3439,-.1476;-.0369,1.7491,-.0121;.0047,-.809,-.2839;-1.5295,1.8434,-.3767;.1227,2.097,1.0235;.5529,2.4193,-.6578;-.9113,-1.9337,-.3907;-2.5028,1.0117,.4866;-1.8182,2.9054,-.3088;-1.6467,1.5618,-1.4363;-2.2087,-1.6246,.3811;-1.1477,-2.1022,-1.4557;-.4769,-2.8758,-.0193;-2.9796,-.3627,-.0363;-2.0872,.8918,1.5028;-3.4086,1.6249,.6156;-2.8763,-2.494,.2599;-1.9754,-1.5641,1.4578;-3.061,-.3284,-1.1377;-4.011,-.5003,.3265;2.7306,.5718,.0448;3.0179,-.8679,.1141;4.2269,-.0157,.1542;2.5009,1.0333,-.9165;2.3818,1.1042,.9309;2.8153,-1.452,-.7878;2.7181,-1.3845,1.0298;4.8554,.0644,-.7376;4.7575,.1156,1.1019; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0209608997 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.322,.3447,-.149;-.0376,1.7514,-.0118;-.0002,-.8113,-.2844;-1.5303,1.8469,-.3762;.1248,2.0982,1.0235;.5555,2.4165,-.6596;-.9119,-1.9388,-.3909;-2.5023,1.0123,.4864;-1.8209,2.9083,-.3083;-1.6463,1.5649,-1.4359;-2.2085,-1.6258,.3808;-1.1481,-2.1084,-1.4557;-.4768,-2.8797,-.0177;-2.9784,-.3627,-.0366;-2.0868,.8925,1.5027;-3.4088,1.6245,.6155;-2.878,-2.4939,.2612;-1.9743,-1.5645,1.4573;-3.0604,-.3283,-1.138;-4.0097,-.5003,.3266;2.7676,.5741,.0474;3.0154,-.8781,.1145;4.2157,-.0035,.1532;2.5054,1.0234,-.9121;2.3894,1.0945,.9291;2.8145,-1.4571,-.7904;2.7157,-1.391,1.0318;4.8502,.0628,-.7352;4.751,.1173,1.0993; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0209330452 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2999,.3452,-.1508;-.0394,1.7547,-.0117;-.007,-.814,-.2852;-1.5321,1.8522,-.3755;.1268,2.1,1.0233;.5577,2.4129,-.6623;-.9132,-1.9458,-.3911;-2.5019,1.0132,.4862;-1.8254,2.9128,-.3071;-1.647,1.5702,-1.4353;-2.2086,-1.6277,.3805;-1.1491,-2.1179,-1.4555;-.4767,-2.8846,-.0147;-2.9766,-.3628,-.0372;-2.0862,.8935,1.5024;-3.4095,1.6235,.6158;-2.8812,-2.4938,.2634;-1.9729,-1.5652,1.4566;-3.0592,-.3283,-1.1385;-4.0079,-.5001,.3263;2.8028,.5776,.0498;3.0148,-.8873,.115;4.2102,.006,.1526;2.5226,1.0176,-.9058;2.4087,1.0887,.9273;2.8153,-1.4608,-.7931;2.7147,-1.3963,1.0338;4.8492,.0626,-.733;4.7486,.1204,1.0976; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0208944203 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2736,.346,-.1527;-.0433,1.7589,-.0119;-.017,-.8177,-.287;-1.5357,1.8611,-.3744;.1291,2.103,1.0224;.5599,2.4081,-.6663;-.9156,-1.9559,-.3911;-2.5014,1.0149,.4859;-1.8317,2.9208,-.3028;-1.6499,1.5812,-1.4347;-2.2092,-1.6309,.3802;-1.1505,-2.1335,-1.4548;-.4767,-2.8916,-.0094;-2.9737,-.3628,-.0382;-2.0847,.8955,1.5017;-3.4112,1.6216,.617;-2.8866,-2.4939,.2668;-1.9711,-1.5668,1.4557;-3.0561,-.3283,-1.1396;-4.0051,-.4996,.3249;2.8328,.5828,.052;3.0187,-.8924,.1158;4.2169,.0085,.1532;2.53,1.0167,-.9057;2.4221,1.0888,.9289;2.8177,-1.4623,-.7945;2.7155,-1.3996,1.0349;4.8563,.0597,-.7313;4.754,.121,1.098; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0208281642 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2512,.3451,-.1547;-.0484,1.7618,-.0129;-.0276,-.82,-.2894;-1.5411,1.8705,-.3729;.1286,2.1057,1.0204;.5582,2.4021,-.6718;-.919,-1.9657,-.3907;-2.502,1.0166,.4857;-1.8402,2.9294,-.2947;-1.6582,1.5974,-1.4346;-2.2115,-1.6345,.3801;-1.1538,-2.1537,-1.4528;-.4765,-2.8961,-.0004;-2.9712,-.3629,-.0395;-2.0831,.8976,1.5006;-3.4149,1.6182,.6199;-2.8948,-2.4938,.2714;-1.9709,-1.569,1.4549;-3.0513,-.3283,-1.1411;-4.0034,-.4986,.3212;2.8477,.5875,.0528;3.0262,-.8924,.1166;4.2298,.0054,.1544;2.5905,1.0306,-.8928;2.4748,1.0998,.9287;2.8262,-1.4579,-.7958;2.7223,-1.3965,1.0362;4.8766,.0529,-.7289;4.7739,.1147,1.0994; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0207889262 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2335,.3451,-.156;-.0546,1.7635,-.0151;-.0382,-.8234,-.2928;-1.5477,1.8807,-.3709;.1283,2.107,1.0174;.5563,2.3974,-.6769;-.9228,-1.975,-.3894;-2.5034,1.0184,.4855;-1.8447,2.9391,-.2802;-1.6697,1.6176,-1.4346;-2.2143,-1.6382,.3803;-1.1556,-2.1725,-1.45;-.4769,-2.9006,.0095;-2.9686,-.363,-.0415;-2.0822,.8992,1.4995;-3.419,1.6152,.6228;-2.902,-2.4941,.2737;-1.9728,-1.5715,1.4548;-3.0443,-.3282,-1.1434;-4.0027,-.4976,.3144;2.8721,.5924,.0551;3.0344,-.889,.117;4.2449,.0001,.156;2.5728,1.0381,-.9047;2.4697,1.1091,.9343;2.8292,-1.4546,-.7948;2.7258,-1.3934,1.0358;4.8894,.0417,-.7265;4.7875,.1016,1.1007; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0207322568 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2132,.3441,-.1592;-.0614,1.7656,-.0182;-.0504,-.8261,-.2969;-1.5551,1.8933,-.3671;.1301,2.1075,1.0133;.5546,2.3919,-.6827;-.9258,-1.9855,-.3867;-2.5049,1.0205,.4857;-1.8492,2.9511,-.2623;-1.682,1.6414,-1.4331;-2.2168,-1.6425,.3811;-1.1567,-2.1916,-1.446;-.4754,-2.9056,.0196;-2.9643,-.3632,-.0445;-2.082,.9011,1.499;-3.4236,1.6117,.6255;-2.9085,-2.4949,.2755;-1.9751,-1.5744,1.4554;-3.0334,-.3281,-1.1468;-4.0007,-.4971,.3047;2.8908,.5969,.0564;3.0436,-.8864,.1182;4.2609,-.0048,.1573;2.6046,1.041,-.8971;2.4906,1.1101,.9368;2.8331,-1.4519,-.793;2.7301,-1.3919,1.0353;4.902,.0297,-.7267;4.7946,.099,1.1032; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0206684314 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.198,.3424,-.1621;-.0687,1.7654,-.0218;-.0613,-.8282,-.3011;-1.5632,1.9034,-.3628;.1279,2.1054,1.009;.5474,2.3886,-.688;-.9303,-1.9934,-.3838;-2.5082,1.0221,.4862;-1.8539,2.9603,-.2437;-1.6981,1.6634,-1.4308;-2.2213,-1.646,.382;-1.1611,-2.207,-1.4414;-.4743,-2.9066,.03;-2.9619,-.3632,-.0482;-2.0844,.9018,1.499;-3.4301,1.6077,.6287;-2.9168,-2.4954,.2766;-1.9813,-1.5771,1.4567;-3.0214,-.3278,-1.1511;-4.0018,-.4961,.2913;2.9116,.6014,.0576;3.0537,-.8833,.1194;4.2751,-.0085,.1597;2.6157,1.0443,-.9029;2.5345,1.1253,.9284;2.8409,-1.4452,-.7926;2.7383,-1.3836,1.0376;4.9217,.0195,-.7226;4.8264,.0686,1.1068; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0206192712 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1867,.3415,-.1681;-.0755,1.7654,-.0253;-.0701,-.8304,-.3048;-1.5712,1.9116,-.358;.1265,2.1041,1.0049;.5397,2.3861,-.6948;-.9346,-1.9998,-.3801;-2.5124,1.0228,.4874;-1.859,2.9678,-.2225;-1.7156,1.6861,-1.428;-2.2261,-1.6485,.3834;-1.1657,-2.2239,-1.4356;-.4753,-2.9077,.0423;-2.9607,-.3632,-.0519;-2.0886,.9015,1.5;-3.4374,1.6034,.6317;-2.9253,-2.495,.2778;-1.989,-1.5789,1.4586;-3.0077,-.327,-1.1557;-4.0048,-.4952,.2749;2.9309,.6073,.0581;3.0626,-.8793,.121;4.2929,-.0178,.1595;2.6603,1.0605,-.8877;2.52,1.1284,.9426;2.8458,-1.4395,-.7912;2.746,-1.3767,1.0404;4.9389,.0084,-.7219;4.8319,.0756,1.103; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0205551843 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1764,.3404,-.1722;-.0817,1.7656,-.0301;-.0789,-.8327,-.3093;-1.5793,1.9211,-.3513;.1315,2.1039,.9983;.5338,2.3813,-.705;-.9384,-2.007,-.3756;-2.517,1.0231,.4886;-1.8633,2.9762,-.1951;-1.7337,1.7149,-1.4241;-2.231,-1.6505,.3843;-1.1677,-2.2475,-1.4284;-.4769,-2.9091,.0586;-2.9587,-.363,-.0575;-2.0935,.9004,1.5012;-3.4448,1.5988,.6345;-2.9335,-2.4943,.2794;-1.996,-1.5793,1.4599;-2.9897,-.3253,-1.162;-4.0075,-.4947,.2537;2.9483,.6104,.0622;3.0717,-.8768,.1209;4.3073,-.0221,.161;2.663,1.0612,-.8979;2.5773,1.1326,.9354;2.8518,-1.438,-.7901;2.7498,-1.3749,1.0392;4.952,-.0032,-.7217;4.8357,.0858,1.1061; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0205015861 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1673,.3387,-.18;-.0873,1.7652,-.0348;-.0876,-.8344,-.3131;-1.587,1.9292,-.3433;.137,2.1025,.9915;.5252,2.3789,-.7138;-.9421,-2.0133,-.3698;-2.522,1.023,.4905;-1.8653,2.9826,-.1695;-1.7499,1.7392,-1.4175;-2.2361,-1.6518,.3856;-1.1682,-2.2652,-1.42;-.4774,-2.9083,.0746;-2.9574,-.3627,-.0636;-2.0989,.8973,1.5028;-3.4519,1.5947,.638;-2.9399,-2.4943,.2813;-2.0035,-1.5774,1.4615;-2.9725,-.3235,-1.1683;-4.0105,-.4941,.2323;2.9671,.6136,.0584;3.0805,-.8741,.1232;4.3181,-.0219,.1639;2.6916,1.0679,-.8916;2.5764,1.1367,.9411;2.8591,-1.4341,-.7889;2.755,-1.3718,1.0392;4.9655,-.0102,-.7176;4.8775,.0338,1.1133; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0204544364 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1576,.3377,-.1875;-.0934,1.7644,-.0391;-.0954,-.8355,-.3164;-1.595,1.9343,-.3363;.1369,2.0967,.9872;.5141,2.3815,-.7182;-.9464,-2.0173,-.3644;-2.5281,1.0223,.4926;-1.8695,2.9861,-.1568;-1.7625,1.7485,-1.4098;-2.242,-1.6525,.3868;-1.1721,-2.2708,-1.4135;-.4777,-2.907,.0838;-2.958,-.3625,-.0699;-2.1055,.8917,1.5047;-3.459,1.5915,.6422;-2.946,-2.4947,.2828;-2.0129,-1.5741,1.4632;-2.9626,-.3219,-1.1743;-4.0142,-.4937,.2153;2.9846,.6203,.0625;3.0901,-.8698,.1234;4.3383,-.0352,.1648;2.709,1.0758,-.8936;2.6038,1.1523,.9375;2.8659,-1.4274,-.7882;2.7628,-1.3624,1.0418;4.9776,-.009,-.7177;4.8759,.0522,1.1087; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0203875748 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1507,.3376,-.1962;-.0996,1.7635,-.0434;-.1017,-.8392,-.3202;-1.6028,1.9415,-.3277;.1416,2.0914,.9819;.5058,2.3793,-.7274;-.9511,-2.0226,-.3589;-2.5334,1.0214,.4952;-1.8738,2.9926,-.1277;-1.7821,1.7746,-1.4036;-2.2484,-1.6527,.3875;-1.1759,-2.293,-1.4053;-.4818,-2.9075,.101;-2.9578,-.3615,-.0767;-2.1115,.886,1.5069;-3.4668,1.5862,.648;-2.9559,-2.4927,.2848;-2.0234,-1.5713,1.4645;-2.9442,-.3185,-1.1813;-4.0187,-.4923,.1906;3.0057,.6215,.0637;3.0995,-.8681,.1253;4.3469,-.0307,.1646;2.732,1.0753,-.8909;2.6263,1.1526,.9389;2.8718,-1.4251,-.7865;2.7682,-1.3606,1.0432;5.0173,-.0629,-.7164;4.8864,.0508,1.1118; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0203431159 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1436,.336,-.2042;-.1044,1.7632,-.048;-.1085,-.8394,-.3236;-1.6102,1.9471,-.3202;.1463,2.09,.9756;.4975,2.378,-.7361;-.9539,-2.0269,-.3529;-2.5385,1.0199,.4973;-1.8763,2.9965,-.1009;-1.7988,1.7987,-1.398;-2.2533,-1.6526,.3886;-1.1758,-2.3117,-1.3965;-.4834,-2.9051,.1193;-2.9577,-.3613,-.0828;-2.1159,.8811,1.5083;-3.4731,1.5818,.6527;-2.9617,-2.4916,.2862;-2.0311,-1.5684,1.4659;-2.9271,-.316,-1.1872;-4.0229,-.4918,.1682;3.0189,.6264,.0604;3.107,-.8643,.1269;4.3643,-.0416,.1687;2.7489,1.0805,-.8943;2.6438,1.1573,.9383;2.8771,-1.4228,-.7839;2.773,-1.3551,1.044;4.9949,-.0168,-.7099;4.9059,.0289,1.1174; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0202856736 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1355,.3344,-.2146;-.1103,1.7617,-.0525;-.1161,-.8413,-.3266;-1.6179,1.9507,-.3119;.1477,2.0837,.9707;.4864,2.3806,-.7401;-.9597,-2.0303,-.3466;-2.5449,1.0186,.5005;-1.8796,2.9971,-.0921;-1.8087,1.8037,-1.3868;-2.2612,-1.6523,.3893;-1.1795,-2.3148,-1.3886;-.4865,-2.9037,.1274;-2.9597,-.3602,-.0899;-2.1214,.874,1.5103;-3.4793,1.5794,.6589;-2.9684,-2.4917,.2862;-2.0424,-1.5648,1.4671;-2.9189,-.3134,-1.1928;-4.0264,-.4903,.1515;3.0399,.631,.064;3.1183,-.8609,.1279;4.3792,-.045,.1691;2.7692,1.0901,-.891;2.6622,1.1682,.9386;2.885,-1.4171,-.7824;2.7819,-1.347,1.0465;5.0272,-.0443,-.7129;4.9225,.0253,1.1158; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0202125945 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1268,.3346,-.2267;-.1176,1.7607,-.0582;-.1227,-.8447,-.3304;-1.6267,1.957,-.3035;.1506,2.0768,.9643;.4765,2.3808,-.7479;-.9649,-2.0349,-.3404;-2.5507,1.0169,.5035;-1.8834,3.0036,-.0615;-1.8289,1.8297,-1.382;-2.2686,-1.652,.3897;-1.182,-2.3347,-1.3807;-.4906,-2.9031,.1453;-2.9613,-.3592,-.0957;-2.1259,.8677,1.5119;-3.4866,1.5746,.6657;-2.9777,-2.4902,.2877;-2.0527,-1.5613,1.4677;-2.9074,-.3101,-1.1978;-4.0308,-.4886,.1334;3.0612,.6344,.0658;3.1301,-.858,.13;4.3955,-.0483,.171;2.7916,1.0903,-.8896;2.6847,1.1698,.9406;2.8924,-1.4135,-.7807;2.7892,-1.3446,1.0473;5.0413,-.0543,-.7111;4.9361,.0196,1.1179; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0201413161 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.12,.3319,-.2379;-.1237,1.7593,-.0632;-.1329,-.8442,-.3347;-1.6349,1.9595,-.2957;.1525,2.0707,.9585;.4647,2.3824,-.7549;-.9715,-2.0377,-.3349;-2.5572,1.0154,.5075;-1.888,3.0024,-.0511;-1.8418,1.836,-1.3706;-2.2772,-1.6517,.3905;-1.1878,-2.3441,-1.3722;-.4953,-2.9002,.1569;-2.9646,-.3581,-.1012;-2.1311,.8604,1.5146;-3.4933,1.5713,.6741;-2.9867,-2.4892,.2875;-2.0653,-1.5589,1.4692;-2.896,-.3065,-1.2029;-4.0378,-.4869,.1137;3.0825,.6386,.067;3.1435,-.8543,.1315;4.4136,-.0528,.1736;2.8149,1.0989,-.8879;2.7086,1.1773,.9417;2.9045,-1.4081,-.779;2.8006,-1.3376,1.0492;5.061,-.0611,-.7074;4.9553,.0122,1.1214; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0200636274 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= 254 254 254 254 254 MxSgAt= 29 MxSgA2= 29. 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1116,.3328,-.2492;-.1315,1.7577,-.0699;-.1359,-.8502,-.337;-1.6438,1.964,-.2884;.1537,2.0651,.9507;.4521,2.3837,-.7629;-.978,-2.0406,-.3299;-2.5627,1.0132,.5106;-1.8912,3.0071,-.0212;-1.8635,1.8603,-1.3665;-2.2857,-1.6508,.3904;-1.1922,-2.3552,-1.3651;-.5032,-2.8997,.1688;-2.9681,-.3567,-.106;-2.1341,.8526,1.5157;-3.499,1.5671,.6829;-2.996,-2.4876,.2866;-2.0781,-1.5562,1.4697;-2.8899,-.303,-1.2057;-4.0419,-.4842,.0993;3.1035,.6435,.0695;3.1555,-.851,.1339;4.4305,-.0573,.175;2.8397,1.1035,-.8855;2.7336,1.1842,.9438;2.912,-1.404,-.7764;2.8099,-1.3322,1.052;5.0772,-.0698,-.706;4.9732,.0035,1.1221; 1 open 1 0 1 -429.262904671642 -429.310527515414 -0.047622843772 -429.366345065899 -0.055817550485 -429.372168190829 -0.005823124930 -429.373673107307 -0.001504916478 -429.374402294594 -0.000729187288 -429.374900485483 -0.000498190889 -429.375095737689 -0.000195252205 -429.375154805467 -0.000059067779 -429.375190090894 -0.000035285427 -429.375199348204 -0.000009257310 -429.375202384653 -0.000003036449 -429.375203142875 -0.000000758221 -429.375202094869 0.000001048006 -429.375202351409 -0.000000256540 -429.375202363798 -0.000000012389 -429.375202367837 -0.000000004040 -429.375202370982 -0.000000003144 -429.375202373090 -0.000000002109 -429.375202374371 -0.000000001281 -429.375202374652 -0.000000000281 -429.375202374786 -0.000000000134 -429.375202374911 -0.000000000124 -429.375202374988 -0.000000000077 -429.375202374992 -0.000000000005 -429.375202374993 -0.000000000001 -429.375202375 26 0.4529 4.240117144785e+02 -2.197690387967e+03 7.411016117622e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.4529 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254213. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.03D-01 1.66D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 2.57D-02 6.28D-02. 84 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 1.38D-03 9.77D-03. 84 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 2.53D-05 9.37D-04. 84 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 2.82D-07 6.40D-05. 84 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 2.61D-09 4.76D-06. 84 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 2.12D-11 3.99D-07. 33 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 1.59D-13 4.03D-08. 3 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 1.03D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 624 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 188.644 16.591 138.375 7.549 4.322 110.262 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 C C C C H H C C H H C H H C H H H H H H C C 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 1 1 1 1 1 1 0.16324 -0.05667 -0.13966 0.01219 0.00179 0.00209 0.01827 -0.00019 0.00048 -0.00009 -0.03437 -0.00188 -0.01030 0.00015 -0.00007 -0.00039 -0.00102 0.00036 -0.00004 0.00005 0.01787 -0.01016 0.12162 0.00614 0.00563 0.00245 0.00174 -0.00807 -0.00803 91.75473 -31.85187 -78.50453 6.84928 3.99753 4.67510 10.26980 -0.10657 1.06899 -0.19097 -19.31852 -4.19959 -23.02159 0.08534 -0.15243 -0.88148 -2.27212 0.79981 -0.08268 0.10186 10.04583 -5.70921 68.36160 13.72264 12.57161 5.48599 3.89360 -18.03759 -17.94936 32.74037 -11.36554 -28.01237 2.44399 1.42642 1.66819 3.66452 -0.03803 0.38144 -0.06814 -6.89333 -1.49852 -8.21468 0.03045 -0.05439 -0.31453 -0.81075 0.28539 -0.02950 0.03635 3.58460 -2.03719 24.39312 4.89658 4.48586 1.95754 1.38933 -6.43626 -6.40478 30.60608 -10.62464 -26.18629 2.28467 1.33343 1.55945 3.42563 -0.03555 0.35658 -0.06370 -6.44397 -1.40083 -7.67918 0.02847 -0.05085 -0.29403 -0.75790 0.26679 -0.02758 0.03398 3.35093 -1.90439 22.80297 4.57738 4.19344 1.82993 1.29876 -6.01669 -5.98726 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 0.176032 0.016671 -0.331117 0.008028 0.002882 0.001107 -0.012198 -0.000266 0.000290 0.001115 -0.022651 -0.000947 0.003803 -0.003690 0.000586 -0.000227 -0.002117 -0.000128 -0.002682 -0.001555 -0.301358 -0.006932 -0.049470 0.006144 0.007911 -0.004917 -0.000519 -0.013551 -0.019629 -0.163658 -0.040686 0.128325 -0.006834 -0.000595 -0.001851 0.003475 -0.001010 -0.000661 -0.002530 0.018309 0.000278 -0.008933 0.001497 -0.000455 -0.000290 -0.000351 0.003668 0.001388 0.000559 0.156432 0.022945 0.368350 0.007311 0.005781 0.002138 0.001198 -0.009021 -0.007752 -0.012373 0.024015 0.202792 -0.001193 -0.002287 0.000745 0.008724 0.001276 0.000371 0.001415 0.004342 0.000669 0.005130 0.002194 -0.000131 0.000517 0.002467 -0.003540 0.001294 0.000996 0.144926 -0.016012 -0.318879 -0.013456 -0.013692 0.002779 -0.000679 0.022572 0.027381 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 -0.017389 0.019592 0.366565 -0.001188 -0.000505 -0.001621 -0.006289 0.002416 0.000319 0.001659 0.000983 -0.004526 -0.004571 0.001273 0.001435 0.000992 -0.003109 -0.001013 0.001182 0.000622 -0.109408 -0.013647 -0.445541 -0.011736 -0.009964 0.006547 0.006100 -0.010257 -0.010609 0.008703 0.002638 0.003776 0.002678 -0.000607 0.001811 -0.001893 0.000954 -0.000030 -0.000091 0.023622 -0.003884 0.000933 0.000874 0.001168 0.000269 0.001057 0.003713 -0.001414 0.000410 -0.029861 0.001098 0.020698 0.008388 -0.004707 0.006807 -0.008720 -0.034841 0.030964 -0.017235 -0.008274 0.012291 -0.000763 -0.002056 0.001834 0.000388 -0.000827 0.000016 0.001576 -0.000495 -0.004674 0.002120 -0.000403 -0.001651 -0.000332 -0.000289 0.000565 0.000561 0.000004 -0.008713 -0.002802 -0.034016 0.009914 -0.013480 0.001936 -0.001425 -0.016066 0.016536 0.0477 0.993 0.1084 -0.056 -0.1057 0.9928 0.9973 -0.0534 0.0506 -0.1664 -0.011 0.1774 -22.326 -1.48 23.806 -7.966 -0.528 8.495 -7.447 -0.494 7.941 1 C 13 -0.2932 0.9485 0.1201 0.9537 0.299 -0.0329 0.0671 -0.1049 0.9922 -0.0478 0.0227 0.0251 -6.413 3.049 3.364 -2.288 1.088 1.2 -2.139 1.017 1.122 2 C 13 0.8749 -0.4843 0.0036 -0.0499 -0.0828 0.9953 0.4817 0.871 0.0966 -0.534 0.2016 0.3324 -71.658 27.05 44.608 -25.569 9.652 15.917 -23.903 9.023 14.88 3 C 13 0.0602 0.9929 0.1029 -0.2693 -0.0831 0.9595 0.9612 -0.0855 0.2624 -0.007 -0.0019 0.0089 -0.937 -0.252 1.19 -0.334 -0.09 0.424 -0.313 -0.084 0.397 4 C 13 0.1175 0.5544 0.8239 0.0363 0.8267 -0.5615 0.9924 -0.0958 -0.077 -0.0038 8.0E-4 0.003 -2.004 0.416 1.589 -0.715 0.148 0.567 -0.669 0.139 0.53 5 H 1 0.4241 0.772 -0.4736 -0.5263 0.6356 0.5648 0.737 0.0097 0.6758 -0.0039 0.0011 0.0027 -2.063 0.598 1.465 -0.736 0.213 0.523 -0.688 0.2 0.489 6 H 1 0.9421 0.3276 0.0712 -0.297 0.9142 -0.2759 -0.1555 0.2388 0.9585 -0.0145 0.0054 0.0091 -1.95 0.725 1.225 -0.696 0.259 0.437 -0.65 0.242 0.409 7 C 13 -0.636 0.7274 0.2575 -0.2379 -0.5023 0.8313 0.7341 0.4675 0.4925 -0.0034 0.0015 0.0019 -0.458 0.202 0.257 -0.164 0.072 0.092 -0.153 0.067 0.086 8 C 13 -0.2915 0.9563 -0.0214 0.565 0.1902 0.8029 0.7719 0.222 -0.5958 -8.0E-4 4.0E-4 4.0E-4 -0.405 0.189 0.216 -0.144 0.067 0.077 -0.135 0.063 0.072 9 H 1 -0.3214 0.9021 -0.2879 0.7705 0.0725 -0.6333 0.5504 0.4254 0.7184 -0.0036 0.0013 0.0023 -1.934 0.718 1.216 -0.69 0.256 0.434 -0.645 0.239 0.406 10 H 1 0.8647 -0.0201 -0.5018 0.4862 -0.2171 0.8465 0.1259 0.976 0.1779 -0.0364 0.018 0.0183 -4.882 2.42 2.462 -1.742 0.864 0.878 -1.629 0.807 0.821 11 C 13 0.6069 0.5835 0.5396 0.7829 -0.3217 -0.5326 -0.1372 0.7457 -0.652 -0.0088 0.0036 0.0052 -4.67 1.897 2.773 -1.666 0.677 0.99 -1.558 0.633 0.925 12 H 1 0.3051 0.9414 -0.1437 0.7636 -0.332 -0.5538 0.5691 -0.0593 0.8201 -0.0107 0.0051 0.0056 -5.729 2.729 3.001 -2.044 0.974 1.071 -1.911 0.91 1.001 13 H 1 0.9623 -0.2285 -0.1476 0.2638 0.9166 0.3006 0.0666 -0.3282 0.9423 -0.0041 0.0017 0.0024 -0.554 0.232 0.322 -0.198 0.083 0.115 -0.185 0.077 0.107 14 C 13 -0.466 0.6627 0.5863 0.3152 -0.4949 0.8098 0.8268 0.5621 0.0217 -0.0029 0.0013 0.0016 -1.561 0.711 0.849 -0.557 0.254 0.303 -0.521 0.237 0.283 15 H 1 -0.6755 0.7031 0.2223 0.3435 0.0332 0.9386 0.6525 0.7104 -0.2639 -0.0013 6.0E-4 7.0E-4 -0.719 0.322 0.397 -0.257 0.115 0.142 -0.24 0.107 0.132 16 H 1 0.8018 0.5897 -0.0968 -0.4307 0.6826 0.5904 0.4142 -0.4317 0.8013 -0.0045 0.0014 0.0032 -2.418 0.726 1.691 -0.863 0.259 0.603 -0.806 0.242 0.564 17 H 1 -0.5425 -0.1053 0.8334 0.7808 0.303 0.5465 -0.31 0.9472 -0.0822 -0.006 0.0021 0.004 -3.216 1.109 2.108 -1.148 0.396 0.752 -1.073 0.37 0.703 18 H 1 0.9178 -0.2577 0.3021 0.3933 0.6937 -0.6034 -0.0541 0.6727 0.738 -0.0035 0.0016 0.0019 -1.856 0.838 1.018 -0.662 0.299 0.363 -0.619 0.28 0.34 19 H 1 0.9569 -0.2541 -0.1407 0.2051 0.9342 -0.2919 0.2057 0.2505 0.946 -0.0018 7.0E-4 0.0011 -0.95 0.37 0.58 -0.339 0.132 0.207 -0.317 0.124 0.193 20 H 1 0.9731 0.2209 0.0655 -0.0759 0.0391 0.9963 -0.2175 0.9745 -0.0548 -0.3282 0.1469 0.1813 -44.041 19.707 24.334 -15.715 7.032 8.683 -14.691 6.574 8.117 21 C 13 -0.0268 0.0621 0.9977 0.9322 0.3619 0.0025 -0.3609 0.9301 -0.0675 -0.0162 -0.0122 0.0284 -2.176 -1.641 3.817 -0.776 -0.585 1.362 -0.726 -0.547 1.273 22 C 13 0.8409 0.5375 0.0636 -0.0756 3.0E-4 0.9971 -0.5359 0.8433 -0.0409 -0.3327 -0.3205 0.6532 -44.645 -43.003 87.648 -15.93 -15.344 31.275 -14.892 -14.344 29.236 23 C 13 -0.4058 -0.424 0.8096 0.6262 0.5163 0.5842 -0.6657 0.7441 0.056 -0.0229 0.0043 0.0186 -12.193 2.291 9.901 -4.351 0.818 3.533 -4.067 0.764 3.303 24 H 1 0.2808 0.4832 0.8292 0.7285 0.4552 -0.5119 -0.6248 0.7479 -0.2242 -0.0231 0.005 0.0181 -12.347 2.664 9.683 -4.406 0.951 3.455 -4.118 0.889 3.23 25 H 1 0.8492 -0.3743 -0.3726 0.021 0.7289 -0.6843 0.5277 0.5733 0.6268 -0.0108 5.0E-4 0.0103 -5.757 0.271 5.486 -2.054 0.097 1.957 -1.92 0.091 1.83 26 H 1 0.7297 -0.3091 0.6099 -0.1283 0.8143 0.5661 0.6716 0.4914 -0.5546 -0.0104 -8.0E-4 0.0111 -5.544 -0.402 5.946 -1.978 -0.143 2.122 -1.849 -0.134 1.983 27 H 1 0.7381 0.4532 0.4998 -0.472 0.8762 -0.0975 -0.4821 -0.1639 0.8606 -0.0434 -0.0017 0.0452 -23.18 -0.911 24.091 -8.271 -0.325 8.596 -7.732 -0.304 8.036 28 H 1 -3.24472038e-01 8.72373375e-02 3.83548828e-02 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 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 0.000000143 0.000000187 0.000000085 0.000000327 0.000000544 -0.000000021 -0.000000631 -0.000000837 -0.000000083 0.000000240 -0.000000182 0.000000188 0.000000304 -0.000000035 -0.000000520 0.000000343 -0.000000212 -0.000000369 0.000000287 -0.000000080 0.000000496 0.000000098 0.000000946 -0.000000553 0.000000431 0.000000286 -0.000000343 0.000000150 0.000000098 -0.000000211 -0.000000493 0.000000895 0.000000010 -0.000000471 0.000000003 0.000000394 -0.000000647 0.000000335 0.000000265 0.000000292 0.000000320 -0.000000297 0.000000305 0.000000507 0.000000237 0.000000413 0.000000473 -0.000000032 -0.000000553 0.000000276 0.000000445 -0.000000094 0.000000474 0.000000526 -0.000000121 0.000000330 0.000000612 -0.000000373 0.000000646 0.000000320 0.000000650 -0.000000917 -0.000000773 0.000000079 -0.000000035 0.000000429 -0.000000646 -0.000000738 0.000000285 0.000000067 -0.000000529 -0.000000077 0.000000178 -0.000000000 0.000000172 -0.000000389 -0.000000834 -0.000000389 -0.000000186 -0.000000364 0.000000070 0.000000212 -0.000000818 -0.000000657 0.000000082 -0.000000737 -0.000000210 0.000000946 0.000000430 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -429.279352230128 -429.322959047009 -0.043606816881 -429.371620457090 -0.048661410082 -429.376376500286 -0.004756043195 -429.377148600878 -0.000772100593 -429.377431896775 -0.000283295897 -429.377585991078 -0.000154094303 -429.377639996736 -0.000054005658 -429.377648942767 -0.000008946030 -429.377650498231 -0.000001555465 -429.377652879902 -0.000002381671 -429.377653186408 -0.000000306506 -429.377653223437 -0.000000037029 -429.377653238926 -0.000000015489 -429.377653257206 -0.000000018280 -429.377653265031 -0.000000007825 -429.377653266888 -0.000000001856 -429.377653267069 -0.000000000182 -429.377653267087 -0.000000000018 -429.377653267093 -0.000000000006 -429.377653267 20 0.7059 4.240007290071e+02 -2.197372904750e+03 7.409489589644e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.7059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.294308372006 -429.335035215862 -0.040726843857 -429.378705117253 -0.043669901390 -429.382966973128 -0.004261855875 -429.383394344930 -0.000427371802 -429.383516253335 -0.000121908405 -429.383570311414 -0.000054058079 -429.383592175830 -0.000021864416 -429.383596203577 -0.000004027748 -429.383596099327 0.000000104250 -429.383596485343 -0.000000386016 -429.383596545366 -0.000000060023 -429.383596579661 -0.000000034294 -429.383596606510 -0.000000026850 -429.383596618686 -0.000000012176 -429.383596620668 -0.000000001982 -429.383596620890 -0.000000000222 -429.383596620930 -0.000000000040 -429.383596620931 -0.000000000001 -429.383596621 19 0.8391 4.239781713631e+02 -2.197203133412e+03 7.408698688801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.8391 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.307463864890 -429.346237039929 -0.038773175038 -429.386879939240 -0.040642899311 -429.390813776903 -0.003933837663 -429.391117152945 -0.000303376042 -429.391192563034 -0.000075410089 -429.391224623989 -0.000032060956 -429.391241201126 -0.000016577137 -429.391245520491 -0.000004319365 -429.391243252879 0.000002267612 -429.391243631991 -0.000000379111 -429.391243680799 -0.000000048808 -429.391243711084 -0.000000030285 -429.391243729565 -0.000000018481 -429.391243738777 -0.000000009212 -429.391243740779 -0.000000002002 -429.391243741103 -0.000000000324 -429.391243741172 -0.000000000069 -429.391243741185 -0.000000000013 -429.391243741188 -0.000000000003 -429.391243741 20 0.9099 4.239571154582e+02 -2.197248611466e+03 7.408948900675e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9099 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.317866269017 -429.355633857073 -0.037767588056 -429.395150632661 -0.039516775587 -429.398851154260 -0.003700521600 -429.399141019019 -0.000289864759 -429.399209013165 -0.000067994146 -429.399238553879 -0.000029540714 -429.399255502843 -0.000016948964 -429.399259444782 -0.000003941939 -429.399259091729 0.000000353053 -429.399259394576 -0.000000302847 -429.399259407612 -0.000000013036 -429.399259417754 -0.000000010142 -429.399259420696 -0.000000002942 -429.399259422172 -0.000000001476 -429.399259422867 -0.000000000695 -429.399259423065 -0.000000000198 -429.399259423107 -0.000000000042 -429.399259423099 0.000000000008 -429.399259423 19 0.9496 4.239411597552e+02 -2.197500644583e+03 7.410199229010e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9496 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.324028971018 -429.361955912614 -0.037926941596 -429.402377616054 -0.040421703440 -429.406193398046 -0.003815781992 -429.406541303856 -0.000347905811 -429.406616006127 -0.000074702271 -429.406646906548 -0.000030900421 -429.406665795273 -0.000018888725 -429.406672818731 -0.000007023458 -429.406674597224 -0.000001778494 -429.406677067085 -0.000002469860 -429.406677347954 -0.000000280869 -429.406677356183 -0.000000008229 -429.406677359565 -0.000000003382 -429.406677360111 -0.000000000546 -429.406677360270 -0.000000000159 -429.406677360331 -0.000000000060 -429.406677360358 -0.000000000028 -429.406677360371 -0.000000000013 -429.406677360370 0.000000000001 -429.406677360 20 0.9729 4.239358491431e+02 -2.197988361384e+03 7.412567940043e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9729 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.324774171644 -429.364105779935 -0.039331608291 -429.407915390333 -0.043809610398 -429.412113530773 -0.004198140440 -429.412585185175 -0.000471654402 -429.412691506698 -0.000106321522 -429.412730163213 -0.000038656515 -429.412751424636 -0.000021261423 -429.412760091173 -0.000008666537 -429.412762518105 -0.000002426932 -429.412770674301 -0.000008156195 -429.412770940939 -0.000000266638 -429.412770949289 -0.000000008351 -429.412770952236 -0.000000002947 -429.412770952831 -0.000000000595 -429.412770952999 -0.000000000168 -429.412770953069 -0.000000000070 -429.412770953096 -0.000000000026 -429.412770953115 -0.000000000019 -429.412770953117 -0.000000000002 -429.412770953 20 0.9871 4.239463970447e+02 -2.198754736135e+03 7.416239655612e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9871 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.320819446520 -429.362266955098 -0.041447508578 -429.411234150217 -0.048967195119 -429.416110218871 -0.004876068654 -429.416770107147 -0.000659888276 -429.416945101636 -0.000174994488 -429.416988388019 -0.000043286383 -429.417010625774 -0.000022237755 -429.417020312493 -0.000009686719 -429.417023379652 -0.000003067158 -429.417038739097 -0.000015359445 -429.417039010453 -0.000000271356 -429.417039019804 -0.000000009351 -429.417039022623 -0.000000002819 -429.417039023399 -0.000000000777 -429.417039023604 -0.000000000205 -429.417039023700 -0.000000000096 -429.417039023746 -0.000000000046 -429.417039023762 -0.000000000015 -429.417039023767 -0.000000000005 -429.417039024 20 0.9956 4.239786248563e+02 -2.199867337012e+03 7.421518091380e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9956 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.316498850288 -429.359560985221 -0.043062134933 -429.412613487882 -0.053052502662 -429.418300920207 -0.005687432325 -429.419142770869 -0.000841850661 -429.419383446558 -0.000240675689 -429.419427963095 -0.000044516537 -429.419450202179 -0.000022239084 -429.419460076901 -0.000009874722 -429.419463444266 -0.000003367365 -429.419485007477 -0.000021563211 -429.419485297515 -0.000000290039 -429.419485308818 -0.000000011303 -429.419485311771 -0.000000002953 -429.419485312813 -0.000000001042 -429.419485313077 -0.000000000264 -429.419485313193 -0.000000000117 -429.419485313241 -0.000000000048 -429.419485313267 -0.000000000025 -429.419485313269 -0.000000000002 -429.419485313 20 0.9998 4.240325093387e+02 -2.201286753648e+03 7.428212720292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9998 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.316396976439 -429.359842807218 -0.043445830779 -429.413768414267 -0.053925607049 -429.419647462691 -0.005879048424 -429.420528562507 -0.000881099816 -429.420788795189 -0.000260232682 -429.420832829480 -0.000044034291 -429.420854712664 -0.000021883184 -429.420864338337 -0.000009625674 -429.420867642227 -0.000003303890 -429.420895732503 -0.000028090276 -429.420896053047 -0.000000320544 -429.420896065433 -0.000000012385 -429.420896068380 -0.000000002947 -429.420896069479 -0.000000001099 -429.420896069751 -0.000000000272 -429.420896069876 -0.000000000125 -429.420896069930 -0.000000000054 -429.420896069947 -0.000000000017 -429.420896069953 -0.000000000006 -429.420896070 20 1.0008 4.240676989245e+02 -2.202217566243e+03 7.432599714030e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 1.0008 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.318949884567 -429.362122185042 -0.043172300475 -429.414879008890 -0.052756823848 -429.420710094644 -0.005831085754 -429.421534107990 -0.000824013346 -429.421796019422 -0.000261911432 -429.421839710916 -0.000043691494 -429.421861663779 -0.000021952863 -429.421871283685 -0.000009619906 -429.421874510100 -0.000003226415 -429.421911796634 -0.000037286534 -429.421912105729 -0.000000309095 -429.421912116350 -0.000000010621 -429.421912119037 -0.000000002687 -429.421912119968 -0.000000000931 -429.421912120219 -0.000000000250 -429.421912120335 -0.000000000116 -429.421912120391 -0.000000000056 -429.421912120410 -0.000000000019 -429.421912120414 -0.000000000004 -429.421912120 20 1.0009 4.240892407058e+02 -2.202590622591e+03 7.434327293610e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 1.0009 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.320309906315 -429.363255407130 -0.042945500816 -429.415222684477 -0.051967277346 -429.421290841015 -0.006068156538 -429.422097069285 -0.000806228270 -429.422379042054 -0.000281972769 -429.422423796798 -0.000044754744 -429.422446703902 -0.000022907104 -429.422456864679 -0.000010160777 -429.422460219055 -0.000003354377 -429.422497138860 -0.000036919805 -429.422497432441 -0.000000293581 -429.422497441585 -0.000000009143 -429.422497444047 -0.000000002462 -429.422497444853 -0.000000000806 -429.422497445097 -0.000000000244 -429.422497445228 -0.000000000131 -429.422497445294 -0.000000000066 -429.422497445309 -0.000000000015 -429.422497445314 -0.000000000005 -429.422497445 20 1.0018 4.240563239750e+02 -2.202191956481e+03 7.432497593805e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 1.0018 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.326998752533 -429.368591791731 -0.041593039198 -429.416706077230 -0.048114285499 -429.422114220159 -0.005408142930 -429.422739222257 -0.000625002097 -429.422973778710 -0.000234556453 -429.423015803918 -0.000042025209 -429.423037425956 -0.000021622038 -429.423046541817 -0.000009115861 -429.423049317429 -0.000002775612 -429.423087425808 -0.000038108378 -429.423087712942 -0.000000287135 -429.423087721996 -0.000000009054 -429.423087724499 -0.000000002503 -429.423087725209 -0.000000000710 -429.423087725393 -0.000000000184 -429.423087725488 -0.000000000095 -429.423087725526 -0.000000000038 -429.423087725545 -0.000000000018 -429.423087725550 -0.000000000005 -429.423087726 20 0.9995 4.240880904272e+02 -2.202260007976e+03 7.432715651201e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.324854787762 -429.367082318114 -0.042227530352 -429.417034382244 -0.049952064130 -429.422660119497 -0.005625737253 -429.423368584686 -0.000708465188 -429.423640306738 -0.000271722052 -429.423684189739 -0.000043883001 -429.423707032091 -0.000022842352 -429.423716965557 -0.000009933466 -429.423720107714 -0.000003142157 -429.423753020595 -0.000032912881 -429.423753313779 -0.000000293184 -429.423753323088 -0.000000009309 -429.423753325699 -0.000000002611 -429.423753326497 -0.000000000798 -429.423753326731 -0.000000000234 -429.423753326853 -0.000000000122 -429.423753326910 -0.000000000057 -429.423753326925 -0.000000000015 -429.423753326925 -0.000000000000 -429.423753327 20 1.0013 4.240756631268e+02 -2.202257950451e+03 7.432759236253e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 1.0013 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.330261360739 -429.371260807543 -0.040999446804 -429.418003015628 -0.046742208085 -429.423280040825 -0.005277025196 -429.423857708501 -0.000577667677 -429.424086092149 -0.000228383648 -429.424128092911 -0.000042000762 -429.424150014805 -0.000021921894 -429.424159128627 -0.000009113822 -429.424161800379 -0.000002671752 -429.424197418967 -0.000035618587 -429.424197707757 -0.000000288791 -429.424197717600 -0.000000009843 -429.424197720237 -0.000000002637 -429.424197721017 -0.000000000780 -429.424197721209 -0.000000000193 -429.424197721299 -0.000000000090 -429.424197721338 -0.000000000038 -429.424197721362 -0.000000000024 -429.424197721359 0.000000000003 -429.424197721 20 0.9996 4.240618720637e+02 -2.201463883245e+03 7.428891890775e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9996 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.327999819461 -429.369669707229 -0.041669887768 -429.418074817483 -0.048405110254 -429.423611910543 -0.005537093060 -429.424264216829 -0.000652306286 -429.424522472078 -0.000258255249 -429.424566236285 -0.000043764207 -429.424589167702 -0.000022931417 -429.424599063884 -0.000009896182 -429.424602108028 -0.000003044144 -429.424639065649 -0.000036957621 -429.424639366594 -0.000000300945 -429.424639376705 -0.000000010112 -429.424639379485 -0.000000002779 -429.424639380340 -0.000000000855 -429.424639380597 -0.000000000257 -429.424639380727 -0.000000000131 -429.424639380783 -0.000000000056 -429.424639380800 -0.000000000017 -429.424639380806 -0.000000000006 -429.424639381 20 1.0006 4.240698539947e+02 -2.201782117570e+03 7.430415183320e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 1.0006 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.331450472524 -429.372334144294 -0.040883671770 -429.418753763546 -0.046419619252 -429.424140856804 -0.005387093258 -429.424717646478 -0.000576789674 -429.424949130015 -0.000231483537 -429.424991539382 -0.000042409367 -429.425013761916 -0.000022222534 -429.425023028282 -0.000009266366 -429.425025736363 -0.000002708081 -429.425073088957 -0.000047352594 -429.425073392931 -0.000000303975 -429.425073403637 -0.000000010705 -429.425073406563 -0.000000002926 -429.425073407430 -0.000000000867 -429.425073407657 -0.000000000227 -429.425073407764 -0.000000000107 -429.425073407814 -0.000000000050 -429.425073407834 -0.000000000020 -429.425073407839 -0.000000000005 -429.425073408 20 0.9999 4.240652726363e+02 -2.201460629777e+03 7.428847131007e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.331051721202 -429.372131043616 -0.041079322414 -429.419010105652 -0.046879062036 -429.424467217745 -0.005457112094 -429.425064674212 -0.000597456467 -429.425302942529 -0.000238268317 -429.425346242646 -0.000043300117 -429.425369043900 -0.000022801254 -429.425378714532 -0.000009670631 -429.425381590534 -0.000002876003 -429.425436467636 -0.000054877102 -429.425436770822 -0.000000303186 -429.425436781154 -0.000000010332 -429.425436784089 -0.000000002935 -429.425436784970 -0.000000000880 -429.425436785230 -0.000000000260 -429.425436785358 -0.000000000128 -429.425436785418 -0.000000000060 -429.425436785438 -0.000000000021 -429.425436785448 -0.000000000010 -429.425436785 20 1.0001 4.240635943248e+02 -2.201548038917e+03 7.429277871699e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 1.0001 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.332931471792 -429.373568585087 -0.040637113295 -429.419518751574 -0.045950166487 -429.424818165685 -0.005299414111 -429.425381063607 -0.000562897922 -429.425608913747 -0.000227850140 -429.425651688486 -0.000042774739 -429.425674225141 -0.000022536656 -429.425683627889 -0.000009402748 -429.425686360432 -0.000002732543 -429.425753630789 -0.000067270357 -429.425753928983 -0.000000298194 -429.425753939271 -0.000000010288 -429.425753942286 -0.000000003015 -429.425753943199 -0.000000000912 -429.425753943454 -0.000000000255 -429.425753943579 -0.000000000126 -429.425753943620 -0.000000000040 -429.425753943643 -0.000000000023 -429.425753943649 -0.000000000006 -429.425753944 20 0.9999 4.240600110804e+02 -2.201603574371e+03 7.429573342331e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.333242640292 -429.373888774843 -0.040646134551 -429.419839542723 -0.045950767880 -429.425090983600 -0.005251440876 -429.425651038314 -0.000560054714 -429.425876176754 -0.000225138440 -429.425919268374 -0.000043091620 -429.425942097696 -0.000022829322 -429.425951665896 -0.000009568200 -429.425954451977 -0.000002786081 -429.426027752782 -0.000073300805 -429.426028038526 -0.000000285744 -429.426028047695 -0.000000009169 -429.426028050600 -0.000000002905 -429.426028051467 -0.000000000867 -429.426028051742 -0.000000000275 -429.426028051876 -0.000000000134 -429.426028051921 -0.000000000045 -429.426028051928 -0.000000000007 -429.426028052 19 0.9997 4.240623030314e+02 -2.201798185979e+03 7.430533798229e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9997 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.334301184604 -429.374675045395 -0.040373860791 -429.420086770082 -0.045411724687 -429.425309578107 -0.005222808025 -429.425856041079 -0.000546462972 -429.426078708351 -0.000222667273 -429.426121643835 -0.000042935484 -429.426144356472 -0.000022712637 -429.426153848627 -0.000009492154 -429.426156589666 -0.000002741039 -429.426241690948 -0.000085101283 -429.426241979460 -0.000000288512 -429.426241988785 -0.000000009326 -429.426241991895 -0.000000003109 -429.426241992765 -0.000000000871 -429.426241993028 -0.000000000263 -429.426241993173 -0.000000000145 -429.426241993233 -0.000000000060 -429.426241993255 -0.000000000022 -429.426241993256 -0.000000000000 -429.426241993 20 0.9998 4.240548727693e+02 -2.201990501065e+03 7.431528880461e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9998 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.335425465409 -429.375586399247 -0.040160933838 -429.420424504344 -0.044838105097 -429.425523115835 -0.005098611491 -429.426042011799 -0.000518895964 -429.426254872301 -0.000212860502 -429.426297693829 -0.000042821528 -429.426320568259 -0.000022874429 -429.426330002022 -0.000009433763 -429.426332697108 -0.000002695086 -429.426417929994 -0.000085232887 -429.426418214639 -0.000000284645 -429.426418223177 -0.000000008538 -429.426418226196 -0.000000003020 -429.426418226970 -0.000000000774 -429.426418227212 -0.000000000242 -429.426418227373 -0.000000000161 -429.426418227435 -0.000000000061 -429.426418227458 -0.000000000023 -429.426418227460 -0.000000000002 -429.426418227 20 0.9992 4.240629731339e+02 -2.202348532061e+03 7.433284116503e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9992 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.335597847991 -429.375712419393 -0.040114571402 -429.420483803827 -0.044771384434 -429.425638516908 -0.005154713082 -429.426162775507 -0.000524258598 -429.426380433462 -0.000217657955 -429.426423518881 -0.000043085419 -429.426446452867 -0.000022933986 -429.426456020886 -0.000009568018 -429.426458761303 -0.000002740417 -429.426545744315 -0.000086983012 -429.426546038294 -0.000000293979 -429.426546047227 -0.000000008933 -429.426546050255 -0.000000003028 -429.426546051013 -0.000000000758 -429.426546051266 -0.000000000253 -429.426546051431 -0.000000000166 -429.426546051500 -0.000000000069 -429.426546051516 -0.000000000016 -429.426546051523 -0.000000000007 -429.426546052 20 0.9993 4.240514921428e+02 -2.202553756547e+03 7.434364583197e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.336374044623 -429.376322225711 -0.039948181087 -429.420800372809 -0.044478147099 -429.425856220374 -0.005055847565 -429.426366635641 -0.000510415267 -429.426573710378 -0.000207074737 -429.426616427171 -0.000042716793 -429.426639267445 -0.000022840274 -429.426648690535 -0.000009423090 -429.426651346354 -0.000002655820 -429.426732630629 -0.000081284275 -429.426732927105 -0.000000296475 -429.426732935873 -0.000000008768 -429.426732938846 -0.000000002973 -429.426732939556 -0.000000000710 -429.426732939796 -0.000000000240 -429.426732939947 -0.000000000151 -429.426732940019 -0.000000000072 -429.426732940038 -0.000000000020 -429.426732940039 -0.000000000000 -429.426732940 20 0.9992 4.240607080116e+02 -2.202733007532e+03 7.435213889871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9992 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.338478372435 -429.377923398659 -0.039445026224 -429.420930786380 -0.043007387721 -429.425976731676 -0.005045945296 -429.426439194670 -0.000462462994 -429.426643007490 -0.000203812820 -429.426685761527 -0.000042754037 -429.426708767967 -0.000023006440 -429.426718011240 -0.000009243273 -429.426720530399 -0.000002519159 -429.426781339019 -0.000060808620 -429.426781634911 -0.000000295892 -429.426781643336 -0.000000008425 -429.426781646134 -0.000000002798 -429.426781646795 -0.000000000662 -429.426781647016 -0.000000000221 -429.426781647156 -0.000000000139 -429.426781647217 -0.000000000061 -429.426781647236 -0.000000000019 -429.426781647238 -0.000000000002 -429.426781647 20 0.9987 4.240522172858e+02 -2.203229021148e+03 7.437748055064e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9987 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.335887647723 -429.376000984667 -0.040113336944 -429.420920317518 -0.044919332851 -429.426040936343 -0.005120618825 -429.426570135354 -0.000529199011 -429.426779554308 -0.000209418953 -429.426822719427 -0.000043165120 -429.426845786744 -0.000023067317 -429.426855469216 -0.000009682471 -429.426858211713 -0.000002742497 -429.426906045384 -0.000047833671 -429.426906353592 -0.000000308208 -429.426906362612 -0.000000009019 -429.426906365390 -0.000000002779 -429.426906366079 -0.000000000689 -429.426906366318 -0.000000000239 -429.426906366461 -0.000000000144 -429.426906366534 -0.000000000073 -429.426906366549 -0.000000000015 -429.426906366557 -0.000000000008 -429.426906367 20 0.9992 4.240593178374e+02 -2.203464464386e+03 7.438860485372e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9992 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.245005031646 -429.298108631366 -0.053103599719 -429.363616109564 -0.065507478198 -429.371286881188 -0.007670771624 -429.373972726064 -0.002685844876 -429.375567384236 -0.001594658172 -429.376766292390 -0.001198908154 -429.377379943334 -0.000613650945 -429.377723519303 -0.000343575968 -429.378052597417 -0.000329078115 -429.378167993338 -0.000115395920 -429.378260928486 -0.000092935149 -429.378314969704 -0.000054041218 -429.378334422208 -0.000019452504 -429.378340967200 -0.000006544992 -429.378344471778 -0.000003504578 -429.378346858873 -0.000002387095 -429.378349034743 -0.000002175870 -429.378350667265 -0.000001632522 -429.378351327381 -0.000000660116 -429.378358014332 -0.000006686951 -429.378339966870 0.000018047462 -429.378340195908 -0.000000229037 -429.378340205712 -0.000000009804 -429.378340210581 -0.000000004869 -429.378340215091 -0.000000004510 -429.378340219667 -0.000000004576 -429.378340226312 -0.000000006646 -429.378340234644 -0.000000008332 -429.378340241270 -0.000000006626 -429.378340249889 -0.000000008619 -429.378340290014 -0.000000040124 -429.378340439318 -0.000000149305 -429.378340778336 -0.000000339017 -429.378341009617 -0.000000231282 -429.378340987686 0.000000021932 -429.378341098597 -0.000000110912 -429.378341098771 -0.000000000173 -429.378341098998 -0.000000000227 -429.378341099042 -0.000000000044 -429.378341099041 0.000000000000 -429.378341099045 -0.000000000004 -429.378341099042 0.000000000003 -429.378341099049 -0.000000000007 -429.378341099048 0.000000000002 -429.378341099044 0.000000000004 -429.378341099 46 0.0157 4.239920271099e+02 -2.197996110917e+03 7.412576387530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.0157 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.225106998214 -429.285631410653 -0.060524412439 -429.363653159653 -0.078021749001 -429.373934694259 -0.010281534605 -429.378046140717 -0.004111446458 -429.380671786337 -0.002625645620 -429.382502573462 -0.001830787125 -429.383640548682 -0.001137975220 -429.384465731557 -0.000825182876 -429.384975510196 -0.000509778639 -429.385173086337 -0.000197576141 -429.385261089029 -0.000088002691 -429.385273474042 -0.000012385014 -429.385283130844 -0.000009656802 -429.385283512732 -0.000000381887 -429.385283597475 -0.000000084744 -429.385283634083 -0.000000036608 -429.385283680045 -0.000000045962 -429.385283708082 -0.000000028037 -429.385283714549 -0.000000006467 -429.385283717668 -0.000000003118 -429.385283721229 -0.000000003562 -429.385283726590 -0.000000005361 -429.385283730971 -0.000000004381 -429.385283731524 -0.000000000553 -429.385283731527 -0.000000000003 -429.385283732 26 0.0000 4.240431930379e+02 -2.198523813406e+03 7.414939128542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.210470334011 -429.277960570491 -0.067490236481 -429.368369835508 -0.090409265017 -429.380438712849 -0.012068877341 -429.385454690476 -0.005015977626 -429.388428102895 -0.002973412419 -429.390329218997 -0.001901116102 -429.391878208461 -0.001548989464 -429.392758207574 -0.000879999113 -429.393080729330 -0.000322521756 -429.393157992795 -0.000077263466 -429.393181525288 -0.000023532493 -429.393184548734 -0.000003023446 -429.393188203231 -0.000003654497 -429.393188538688 -0.000000335457 -429.393188590970 -0.000000052282 -429.393188612147 -0.000000021177 -429.393188635622 -0.000000023475 -429.393188642329 -0.000000006707 -429.393188643876 -0.000000001546 -429.393188643983 -0.000000000107 -429.393188644017 -0.000000000035 -429.393188644025 -0.000000000008 -429.393188644039 -0.000000000014 -429.393188644047 -0.000000000008 -429.393188644046 0.000000000001 -429.393188644059 -0.000000000013 -429.393188644049 0.000000000011 -429.393188644 28 -0.0000 4.240500465013e+02 -2.198650833831e+03 7.415494248184e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.195003878258 -429.270899211650 -0.075895333391 -429.374961201752 -0.104061990102 -429.388812606598 -0.013851404847 -429.394133992587 -0.005321385989 -429.397251371687 -0.003117379100 -429.399381754774 -0.002130383087 -429.400887044410 -0.001505289637 -429.401467731577 -0.000580687167 -429.401614751334 -0.000147019757 -429.401647734441 -0.000032983106 -429.401661492130 -0.000013757690 -429.401664080053 -0.000002587923 -429.401647588355 0.000016491698 -429.401647895245 -0.000000306890 -429.401647915765 -0.000000020520 -429.401647922087 -0.000000006322 -429.401647926708 -0.000000004621 -429.401647928951 -0.000000002243 -429.401647929832 -0.000000000881 -429.401647929964 -0.000000000132 -429.401647929998 -0.000000000034 -429.401647930011 -0.000000000013 -429.401647930020 -0.000000000009 -429.401647930031 -0.000000000011 -429.401647930027 0.000000000004 -429.401647930 26 0.0000 4.240733099787e+02 -2.198832986134e+03 7.416236300362e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.184343498685 -429.267501495773 -0.083157997088 -429.383743420170 -0.116241924396 -429.398112771455 -0.014369351285 -429.403280566137 -0.005167794683 -429.406491656164 -0.003211090027 -429.408649608701 -0.002157952536 -429.409936680508 -0.001287071807 -429.410297183725 -0.000360503218 -429.410383888765 -0.000086705040 -429.410413111821 -0.000029223056 -429.410424592569 -0.000011480748 -429.410426016586 -0.000001424017 -429.410402768602 0.000023247984 -429.410403030395 -0.000000261793 -429.410403038648 -0.000000008253 -429.410403041546 -0.000000002899 -429.410403042804 -0.000000001258 -429.410403043530 -0.000000000726 -429.410403043854 -0.000000000324 -429.410403043913 -0.000000000059 -429.410403043922 -0.000000000009 -429.410403043928 -0.000000000006 -429.410403043938 -0.000000000010 -429.410403043938 0.000000000000 -429.410403044 25 0.0000 4.240866271191e+02 -2.198949651316e+03 7.416688419001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.180043953668 -429.268010715232 -0.087966761565 -429.393219210871 -0.125208495638 -429.407238896813 -0.014019685942 -429.412268687705 -0.005029790892 -429.415515060405 -0.003246372699 -429.417639416405 -0.002124356000 -429.418745209760 -0.001105793355 -429.418994248915 -0.000249039155 -429.419061937738 -0.000067688823 -429.419087893452 -0.000025955714 -429.419094734631 -0.000006841179 -429.419056381815 0.000038352816 -429.419056667605 -0.000000285790 -429.419056677439 -0.000000009834 -429.419056684221 -0.000000006782 -429.419056685277 -0.000000001056 -429.419056685943 -0.000000000666 -429.419056686120 -0.000000000177 -429.419056686172 -0.000000000051 -429.419056686170 0.000000000001 -429.419056686 21 0.0000 4.241060323206e+02 -2.199068782573e+03 7.417114954132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.183468976539 -429.272605979632 -0.089137003094 -429.402465364822 -0.129859385190 -429.415389844419 -0.012924479598 -429.420509709562 -0.005119865142 -429.423774147775 -0.003264438214 -429.425952003305 -0.002177855529 -429.426928725122 -0.000976721817 -429.427107429160 -0.000178704038 -429.427164304602 -0.000056875442 -429.427182584554 -0.000018279952 -429.427185470853 -0.000002886299 -429.427170180163 0.000015290690 -429.427170462632 -0.000000282469 -429.427170470063 -0.000000007431 -429.427170473721 -0.000000003659 -429.427170474198 -0.000000000477 -429.427170474486 -0.000000000288 -429.427170474581 -0.000000000095 -429.427170474614 -0.000000000033 -429.427170474618 -0.000000000004 -429.427170474624 -0.000000000006 -429.427170475 22 0.0000 4.241238834290e+02 -2.199139833168e+03 7.417305135748e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.189994314268 -429.278525916487 -0.088531602219 -429.410284851194 -0.131758934706 -429.422134410006 -0.011849558812 -429.427605645828 -0.005471235822 -429.430913995193 -0.003308349365 -429.433220102293 -0.002306107101 -429.434050510437 -0.000830408144 -429.434188116401 -0.000137605964 -429.434234081425 -0.000045965025 -429.434245814693 -0.000011733268 -429.434252676981 -0.000006862288 -429.434253024260 -0.000000347279 -429.434253050072 -0.000000025812 -429.434253064868 -0.000000014796 -429.434253070125 -0.000000005257 -429.434253071757 -0.000000001632 -429.434253072146 -0.000000000389 -429.434253072230 -0.000000000084 -429.434253072240 -0.000000000010 -429.434253072 20 0.0000 4.241482610668e+02 -2.199155651923e+03 7.417181486767e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.195186257599 -429.283310707495 -0.088124449896 -429.415923966528 -0.132613259033 -429.427343932076 -0.011419965548 -429.433214438008 -0.005870505933 -429.436541916398 -0.003327478389 -429.438990448712 -0.002448532314 -429.439722450206 -0.000732001494 -429.439832289658 -0.000109839452 -429.439869464041 -0.000037174382 -429.439879456283 -0.000009992242 -429.439869604739 0.000009851544 -429.439869967451 -0.000000362712 -429.439869988778 -0.000000021327 -429.439869998616 -0.000000009838 -429.439870001244 -0.000000002628 -429.439870002959 -0.000000001716 -429.439870003393 -0.000000000434 -429.439870003460 -0.000000000067 -429.439870003470 -0.000000000010 -429.439870003 20 0.0000 4.241714073999e+02 -2.198980456521e+03 7.416110076625e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.196585270796 -429.285445843727 -0.088860572931 -429.419579277584 -0.134133433856 -429.431020699054 -0.011441421470 -429.437165762484 -0.006145063430 -429.440502339802 -0.003336577319 -429.442985035931 -0.002482696128 -429.443613913109 -0.000628877178 -429.443715797782 -0.000101884673 -429.443749371407 -0.000033573624 -429.443758569077 -0.000009197670 -429.443742143289 0.000016425788 -429.443742494880 -0.000000351591 -429.443742512728 -0.000000017847 -429.443742521663 -0.000000008936 -429.443742523497 -0.000000001834 -429.443742524865 -0.000000001368 -429.443742525237 -0.000000000372 -429.443742525298 -0.000000000060 -429.443742525309 -0.000000000011 -429.443742525309 -0.000000000000 -429.443742525 21 0.0000 4.241984666964e+02 -2.198403260202e+03 7.413017988820e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.196355322660 -429.286213485431 -0.089858162770 -429.422195332046 -0.135981846615 -429.433629056762 -0.011433724716 -429.439930562583 -0.006301505821 -429.443147674181 -0.003217111598 -429.445555724913 -0.002408050733 -429.446138493523 -0.000582768610 -429.446233285071 -0.000094791547 -429.446264239133 -0.000030954062 -429.446272975065 -0.000008735932 -429.446249759472 0.000023215593 -429.446250081160 -0.000000321688 -429.446250095585 -0.000000014425 -429.446250103399 -0.000000007814 -429.446250104966 -0.000000001567 -429.446250106124 -0.000000001158 -429.446250106436 -0.000000000312 -429.446250106491 -0.000000000055 -429.446250106504 -0.000000000013 -429.446250107 20 0.0000 4.241834335362e+02 -2.196968938084e+03 7.405885294124e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.194903909550 -429.285893332617 -0.090989423067 -429.423675386979 -0.137782054362 -429.435122150246 -0.011446763267 -429.441418164928 -0.006296014682 -429.444653265436 -0.003235100508 -429.447011611494 -0.002358346058 -429.447554448881 -0.000542837386 -429.447639482936 -0.000085034055 -429.447668365792 -0.000028882856 -429.447676562662 -0.000008196870 -429.447632864296 0.000043698366 -429.447633170167 -0.000000305870 -429.447633182253 -0.000000012087 -429.447633191044 -0.000000008791 -429.447633192723 -0.000000001679 -429.447633193734 -0.000000001011 -429.447633193999 -0.000000000265 -429.447633194046 -0.000000000048 -429.447633194050 -0.000000000004 -429.447633194051 -0.000000000000 -429.447633194 21 0.0000 4.241973687300e+02 -2.195281060756e+03 7.397372487199e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.196021476414 -429.287230349515 -0.091208873101 -429.425690038549 -0.138459689034 -429.437069509394 -0.011379470845 -429.443525606152 -0.006456096758 -429.446597319442 -0.003071713290 -429.448881312893 -0.002283993452 -429.449411339043 -0.000530026149 -429.449495552569 -0.000084213526 -429.449523582235 -0.000028029666 -429.449531581661 -0.000007999426 -429.449485975148 0.000045606512 -429.449486269136 -0.000000293987 -429.449486281034 -0.000000011898 -429.449486288632 -0.000000007598 -429.449486290053 -0.000000001421 -429.449486290944 -0.000000000891 -429.449486291189 -0.000000000245 -429.449486291242 -0.000000000053 -429.449486291255 -0.000000000013 -429.449486291251 0.000000000004 -429.449486291 21 0.0000 4.241357848945e+02 -2.193408168237e+03 7.388312700108e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.195496299255 -429.287478382103 -0.091982082849 -429.427239188627 -0.139760806524 -429.438606680740 -0.011367492112 -429.445145330839 -0.006538650099 -429.448161328735 -0.003015997896 -429.450375762940 -0.002214434205 -429.450871303519 -0.000495540579 -429.450953043192 -0.000081739674 -429.450980190471 -0.000027147279 -429.450988012506 -0.000007822036 -429.450944311407 0.000043701099 -429.450944628365 -0.000000316958 -429.450944641986 -0.000000013620 -429.450944648148 -0.000000006162 -429.450944649216 -0.000000001068 -429.450944649594 -0.000000000378 -429.450944649710 -0.000000000116 -429.450944649739 -0.000000000030 -429.450944649741 -0.000000000001 -429.450944650 20 0.0000 4.241378752982e+02 -2.191771197719e+03 7.380081875904e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.195135470639 -429.287637039643 -0.092501569004 -429.428272648466 -0.140635608823 -429.439673575651 -0.011400927185 -429.446309245539 -0.006635669888 -429.449279946397 -0.002970700858 -429.451453728955 -0.002173782558 -429.451933525505 -0.000479796550 -429.452010962391 -0.000077436887 -429.452036479028 -0.000025516637 -429.452044044536 -0.000007565508 -429.451995440222 0.000048604315 -429.451995749565 -0.000000309343 -429.451995761983 -0.000000012418 -429.451995767847 -0.000000005864 -429.451995768688 -0.000000000842 -429.451995769065 -0.000000000376 -429.451995769260 -0.000000000196 -429.451995769306 -0.000000000046 -429.451995769320 -0.000000000014 -429.451995769313 0.000000000007 -429.451995769 21 0.0000 4.241294071616e+02 -2.190055986158e+03 7.371523742344e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.195602349486 -429.288267732742 -0.092665383256 -429.429222073171 -0.140954340429 -429.440631828101 -0.011409754930 -429.447341521131 -0.006709693030 -429.450273975258 -0.002932454127 -429.452415521485 -0.002141546227 -429.452882712457 -0.000467190973 -429.452958249359 -0.000075536901 -429.452983813007 -0.000025563648 -429.452991461295 -0.000007648288 -429.452929362497 0.000062098798 -429.452929649618 -0.000000287121 -429.452929660532 -0.000000010914 -429.452929665537 -0.000000005004 -429.452929666408 -0.000000000872 -429.452929666709 -0.000000000300 -429.452929666823 -0.000000000114 -429.452929666861 -0.000000000038 -429.452929666871 -0.000000000010 -429.452929666876 -0.000000000005 -429.452929667 21 0.0000 4.241125555715e+02 -2.188324105952e+03 7.362939087928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.196310537796 -429.289024313491 -0.092713775695 -429.430088849307 -0.141064535817 -429.441495025753 -0.011406176446 -429.448255668698 -0.006760642945 -429.451193145371 -0.002937476673 -429.453326358659 -0.002133213288 -429.453784859706 -0.000458501047 -429.453859854139 -0.000074994432 -429.453885497986 -0.000025643847 -429.453893100857 -0.000007602872 -429.453836881555 0.000056219303 -429.453837180038 -0.000000298484 -429.453837189740 -0.000000009701 -429.453837194014 -0.000000004274 -429.453837194738 -0.000000000724 -429.453837194988 -0.000000000250 -429.453837195131 -0.000000000143 -429.453837195167 -0.000000000037 -429.453837195176 -0.000000000008 -429.453837195169 0.000000000007 -429.453837195 21 0.0000 4.241059839811e+02 -2.186715875825e+03 7.354924028700e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.196190453432 -429.289195334907 -0.093004881475 -429.430756738154 -0.141561403247 -429.442253257758 -0.011496519604 -429.449145248553 -0.006891990796 -429.452002064514 -0.002856815961 -429.454058460131 -0.002056395617 -429.454507243939 -0.000448783808 -429.454581415546 -0.000074171607 -429.454606089125 -0.000024673578 -429.454613448253 -0.000007359128 -429.454568880847 0.000044567406 -429.454569187608 -0.000000306761 -429.454569197158 -0.000000009551 -429.454569201374 -0.000000004215 -429.454569202084 -0.000000000711 -429.454569202328 -0.000000000244 -429.454569202409 -0.000000000080 -429.454569202426 -0.000000000017 -429.454569202428 -0.000000000002 -429.454569202 20 0.0000 4.240814653749e+02 -2.185172027977e+03 7.347317418662e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.196220314414 -429.289521742322 -0.093301427907 -429.431708024570 -0.142186282249 -429.443151499430 -0.011443474860 -429.450070782196 -0.006919282766 -429.452909059837 -0.002838277641 -429.454918788559 -0.002009728723 -429.455355864294 -0.000437075734 -429.455428812724 -0.000072948431 -429.455453179439 -0.000024366715 -429.455460354335 -0.000007174896 -429.455422567749 0.000037786586 -429.455422867407 -0.000000299658 -429.455422876773 -0.000000009366 -429.455422880879 -0.000000004105 -429.455422881495 -0.000000000617 -429.455422881730 -0.000000000234 -429.455422881862 -0.000000000132 -429.455422881897 -0.000000000035 -429.455422881904 -0.000000000008 -429.455422882 20 0.0000 4.240948468242e+02 -2.183777228286e+03 7.340257169065e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.197888018848 -429.290643366960 -0.092755348112 -429.431850350840 -0.141206983879 -429.443411466416 -0.011561115577 -429.450411971030 -0.007000504614 -429.453246336266 -0.002834365236 -429.455271813958 -0.002025477692 -429.455716697022 -0.000444883064 -429.455792766208 -0.000076069186 -429.455817877413 -0.000025111206 -429.455825480287 -0.000007602874 -429.455790393550 0.000035086737 -429.455790682401 -0.000000288851 -429.455790691743 -0.000000009342 -429.455790696113 -0.000000004370 -429.455790696787 -0.000000000674 -429.455790696988 -0.000000000201 -429.455790697064 -0.000000000076 -429.455790697092 -0.000000000028 -429.455790697097 -0.000000000005 -429.455790697 20 0.0000 4.240605135898e+02 -2.182179959357e+03 7.332424503929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.197230256787 -429.290490982163 -0.093260725376 -429.432587026774 -0.142096044611 -429.444129052162 -0.011542025388 -429.451166086642 -0.007037034480 -429.453980790068 -0.002814703426 -429.455946432745 -0.001965642676 -429.456374722233 -0.000428289488 -429.456447056014 -0.000072333782 -429.456471894848 -0.000024838833 -429.456479246622 -0.000007351774 -429.456449505313 0.000029741309 -429.456449784433 -0.000000279120 -429.456449793478 -0.000000009045 -429.456449797630 -0.000000004152 -429.456449798249 -0.000000000619 -429.456449798453 -0.000000000204 -429.456449798520 -0.000000000068 -429.456449798537 -0.000000000017 -429.456449799 19 0.0000 4.240722901469e+02 -2.180964629080e+03 7.326286185071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.197568873649 -429.290921738172 -0.093352864524 -429.433316675933 -0.142394937761 -429.444814482011 -0.011497806077 -429.451951491062 -0.007137009051 -429.454748931335 -0.002797440273 -429.456668393017 -0.001919461682 -429.457088627846 -0.000420234829 -429.457159466730 -0.000070838884 -429.457183425372 -0.000023958641 -429.457190664088 -0.000007238717 -429.457150714032 0.000039950056 -429.457150991358 -0.000000277326 -429.457151000030 -0.000000008672 -429.457151003920 -0.000000003890 -429.457151004451 -0.000000000531 -429.457151004754 -0.000000000304 -429.457151004873 -0.000000000119 -429.457151004913 -0.000000000039 -429.457151004917 -0.000000000005 -429.457151005 20 0.0000 4.240697493010e+02 -2.179569153107e+03 7.319295498358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.199161826101 -429.292049603431 -0.092887777331 -429.433643911756 -0.141594308324 -429.445243732110 -0.011599820355 -429.452453030694 -0.007209298584 -429.455260692993 -0.002807662299 -429.457174839779 -0.001914146786 -429.457598677938 -0.000423838159 -429.457672499669 -0.000073821731 -429.457697537726 -0.000025038057 -429.457705162724 -0.000007624998 -429.457666380321 0.000038782403 -429.457666668097 -0.000000287776 -429.457666677001 -0.000000008904 -429.457666680512 -0.000000003511 -429.457666681068 -0.000000000556 -429.457666681310 -0.000000000242 -429.457666681433 -0.000000000123 -429.457666681462 -0.000000000029 -429.457666681469 -0.000000000007 -429.457666681 20 0.0000 4.240490614226e+02 -2.177840341060e+03 7.310735711156e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.197920665201 -429.291439058880 -0.093518393679 -429.434132570646 -0.142693511766 -429.445747481310 -0.011614910664 -429.453051924719 -0.007304443409 -429.455834188501 -0.002782263782 -429.457654700018 -0.001820511517 -429.458061269288 -0.000406569270 -429.458131749328 -0.000070480040 -429.458155400743 -0.000023651416 -429.458162435321 -0.000007034577 -429.458120603117 0.000041832204 -429.458120909836 -0.000000306719 -429.458120918679 -0.000000008843 -429.458120921790 -0.000000003111 -429.458120922336 -0.000000000545 -429.458120922504 -0.000000000168 -429.458120922600 -0.000000000096 -429.458120922626 -0.000000000026 -429.458120922630 -0.000000000004 -429.458120923 20 0.0000 4.240600957492e+02 -2.176385794557e+03 7.303388749700e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.201214004948 -429.293526401783 -0.092312396835 -429.434303936359 -0.140777534576 -429.445979520466 -0.011675584107 -429.453323567597 -0.007344047131 -429.456131915419 -0.002808347822 -429.457995200545 -0.001863285126 -429.458422459946 -0.000427259401 -429.458498181884 -0.000075721939 -429.458524252470 -0.000026070586 -429.458532089658 -0.000007837188 -429.458497789377 0.000034300281 -429.458498083315 -0.000000293938 -429.458498091739 -0.000000008424 -429.458498095352 -0.000000003613 -429.458498095894 -0.000000000542 -429.458498096173 -0.000000000279 -429.458498096301 -0.000000000128 -429.458498096331 -0.000000000030 -429.458498096336 -0.000000000005 -429.458498096 20 0.0000 4.240351309084e+02 -2.174586777067e+03 7.294500373723e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 114.607 6.608 142.996 0.400 2.588 107.024 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 C C C C H H C C H H C H H C H H H H H H C C 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 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 0.00119 -0.00016 -0.00124 0.00020 0.00010 0.00012 0.00017 0.00000 0.00003 -0.00000 -0.00018 -0.00010 -0.00017 0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00017 -0.00017 0.00006 -0.00003 -0.00004 0.00004 0.00005 -0.00001 -0.00001 0.00043 -0.00006 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