Gaussian 16 3-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 (5D, 7F) def2SVP 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8638,-.0326,-.3106;1.6257,-.975,-.872;1.3495,1.0325,.3746;3.1325,-.7849,-.7308;1.2379,-1.8025,-1.4781;2.6008,1.2121,.7893;3.5419,.036,.5053;3.6422,-1.7606,-.7085;3.4898,-.2762,-1.6481;2.9677,2.069,1.363;3.5447,-.6163,1.4006;4.5771,.3914,.3849;-1.1352,-.2353,-.4042;-1.4966,1.2624,-.4867;-2.9675,-.388,-.387;-1.2896,-.9273,.9693;-.9006,-.8052,-1.3078;-3.0299,1.1199,-.4909;-1.0737,1.8045,.3759;-1.0868,1.7238,-1.3966;-2.8252,-1.0068,.9925;-3.4229,-.9885,-1.1832;-.7995,-1.9105,.9706;-.8345,-.3263,1.7732;-3.4944,1.4636,-1.4253;-3.5476,1.6104,.349;-3.3093,-.4204,1.7902;-3.2113,-2.0342,1.047; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9727646.1.houk_pod_gold.q/Gau-11635.inp" -scrdir="/work/9727646.1.houk_pod_gold.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 G-TS-cyclohexatriene-fo-2_10_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 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 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 (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 28 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. -10.29759 -10.29723 -10.29661 -10.29578 -10.29577 -10.29546 -10.27727 -0.96681 -0.92672 -0.84965 -0.83059 -0.81502 -0.78649 -0.70950 -0.69627 -0.67997 -0.66968 -0.60365 -0.59748 -0.56541 -0.54737 -0.54360 -0.52653 -0.51279 -0.50630 -0.50060 -0.48238 -0.45494 -0.44531 -0.44371 -0.43896 -0.43436 -0.42124 -0.39674 -0.38665 -0.38289 -0.34408 -0.27676 -0.24910 0.00625 0.05016 0.12359 0.14589 0.15178 0.16164 0.17057 0.18684 0.19105 0.19183 0.19523 0.19784 0.20066 0.21922 0.22329 0.22808 0.24106 0.25473 0.26733 0.28067 0.28471 0.29269 0.30418 0.30982 0.32373 0.33066 0.36434 0.40879 0.42263 0.43802 0.44524 0.45269 0.47599 0.49669 0.50165 0.52883 0.54013 0.55431 0.56136 0.57042 0.57406 0.58007 0.60620 0.61919 0.62471 0.63715 0.64455 0.65677 0.65787 0.66970 0.68057 0.68854 0.69541 0.70139 0.71441 0.72183 0.73215 0.73871 0.75068 0.75500 0.75621 0.75802 0.76664 0.77031 0.77192 0.78381 0.78468 0.78926 0.79128 0.79528 0.80365 0.81052 0.82149 0.82530 0.82848 0.85035 0.86016 0.86393 0.91549 0.92665 0.93148 0.95673 0.96630 0.99344 1.01562 1.06261 1.07742 1.10273 1.13615 1.15714 1.19385 1.21568 1.26123 1.26739 1.29568 1.32775 1.33781 1.36389 1.37958 1.39313 1.41759 1.44090 1.46342 1.51826 1.55895 1.58163 1.61038 1.61931 1.66094 1.68089 1.71017 1.71383 1.73569 1.74146 1.75034 1.77813 1.80158 1.81788 1.82720 1.83095 1.84423 1.85150 1.85576 1.86736 1.87220 1.88170 1.89459 1.90200 1.90768 1.91158 1.92582 1.93205 1.93398 1.94778 1.96587 1.97051 1.97837 1.99431 1.99768 2.01343 2.02702 2.03867 2.05213 2.07486 2.07749 2.09861 2.11304 2.12885 2.13272 2.15129 2.19301 2.19591 2.20500 2.23971 2.26101 2.27327 2.30391 2.30950 2.32351 2.33096 2.37404 2.39020 2.40082 2.40405 2.41165 2.43364 2.45510 2.46270 2.47586 2.51418 2.52622 2.53354 2.54184 2.58719 2.63192 2.63649 2.63765 2.67630 2.68322 2.76892 2.78620 2.79974 2.81960 2.83567 2.88558 2.90964 2.91744 2.92971 2.93577 2.94673 2.95875 2.97061 2.97695 3.00123 3.03141 3.06180 3.07903 3.10428 3.11797 3.15359 3.17488 3.19170 3.29031 3.44335 -10.31834 -10.31340 -10.29996 -10.29971 -10.29764 -10.29707 -10.29668 -10.29646 -10.29623 -10.29484 -10.29418 -10.28680 -0.96101 -0.92848 -0.84820 -0.82738 -0.82165 -0.78413 -0.70427 -0.69565 -0.68159 -0.67138 -0.60007 -0.59372 -0.56386 -0.54952 -0.54152 -0.52639 -0.51382 -0.50844 -0.49970 -0.48126 -0.45319 -0.44714 -0.44386 -0.43911 -0.43300 -0.42348 -0.39477 -0.38813 -0.38154 -0.33035 -0.28362 -0.27673 0.00329 0.04889 0.12421 0.14641 0.15239 0.16563 0.17097 0.18642 0.19147 0.19215 0.19638 0.19844 0.20462 0.22079 0.22132 0.22917 0.24170 0.25432 0.26800 0.28095 0.28527 0.29385 0.30422 0.31076 0.32418 0.33112 0.36188 0.41159 0.42322 0.43869 0.44411 0.45048 0.47643 0.49572 0.49994 0.52792 0.54109 0.55550 0.56396 0.56844 0.57319 0.58573 0.60630 0.61546 0.62451 0.63871 0.64376 0.65708 0.65897 0.67232 0.68047 0.68662 0.69647 0.70157 0.71586 0.72219 0.73245 0.73873 0.75068 0.75513 0.75613 0.75787 0.76475 0.76996 0.77293 0.78389 0.78472 0.78920 0.79023 0.79454 0.80430 0.81154 0.81948 0.82508 0.83052 0.85165 0.85982 0.86490 0.91627 0.92253 0.93013 0.95492 0.96793 0.99277 1.01598 1.06127 1.08041 1.10515 1.13459 1.15771 1.19467 1.21570 1.26440 1.26700 1.30197 1.32779 1.33791 1.36308 1.38088 1.39338 1.41823 1.44217 1.46398 1.51053 1.55723 1.58290 1.61114 1.61900 1.66452 1.68278 1.70869 1.71814 1.73592 1.74279 1.75038 1.77562 1.80025 1.81648 1.82760 1.82996 1.84272 1.85096 1.85502 1.86805 1.87289 1.88183 1.89554 1.90042 1.90770 1.91215 1.92498 1.93121 1.93452 1.94726 1.96413 1.96898 1.97973 1.99517 1.99679 2.01461 2.02766 2.03857 2.05310 2.07365 2.07771 2.09741 2.11171 2.12991 2.13406 2.15080 2.19542 2.19941 2.20732 2.23911 2.25387 2.27499 2.30363 2.31122 2.32514 2.33269 2.37450 2.39100 2.39813 2.40369 2.41297 2.43275 2.45264 2.46359 2.47601 2.51365 2.52600 2.53696 2.54099 2.58989 2.63072 2.63729 2.63829 2.67757 2.68255 2.76643 2.78485 2.80063 2.82121 2.83666 2.88670 2.91156 2.91765 2.92881 2.93385 2.94957 2.95760 2.97230 2.97743 3.00211 3.03259 3.06351 3.07856 3.10377 3.11901 3.15544 3.17204 3.18431 3.29257 3.43873 -1.0186 -1.1762 -0.4597 1.6225 -68.7481 -73.8369 -73.5121 -0.7906 0.7794 1.1575 3.2843 -1.8045 -1.4797 -0.7906 0.7794 1.1575 10.4713 -8.2760 -2.9068 -2.8835 -1.6892 -0.0892 -4.3280 -0.3886 -0.5777 2.2863 -2637.6709 -500.9073 -351.1070 5.7690 12.2170 0.4857 5.0337 3.6362 -0.1405 -518.3317 -494.9035 -136.1944 10.9569 4.7744 -2.8855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7537,-.0441,-.2934;1.6066,-.9286,-.8493;1.3742,1.0638,.412;3.1014,-.7533,-.7515;1.2124,-1.7721,-1.426;2.6366,1.1816,.7888;3.5357,-.0182,.5223;3.6051,-1.7295,-.8114;3.4402,-.1819,-1.6382;3.0321,2.0633,1.3018;3.479,-.7012,1.3912;4.5868,.296,.4411;-.7581,-.1855,-.337;-1.4556,1.1688,-.4963;-3.4471,-.3658,-.2551;-1.2729,-.897,.9224;-1.0036,-.8142,-1.2063;-2.9966,1.0163,-.5942;-1.1863,1.8013,.3689;-1.0678,1.6911,-1.3847;-2.818,-1.0601,.9064;-4.2993,-.822,-.7863;-.7863,-1.8804,1.0085;-.9513,-.3179,1.8056;-3.3465,1.2826,-1.6035;-3.4801,1.7516,.0833;-3.2359,-.6592,1.8535;-3.0918,-2.1261,.8983; 0.000000 1.348573 0.000000 1.452635 2.369517 0.000000 2.494902 1.508289 2.763874 0.000000 2.116333 1.095140 3.383275 2.249701 0.000000 2.493842 2.863144 1.322774 2.516447 3.957028 0.000000 2.899217 2.536064 2.419691 1.533481 3.502780 1.522743 0.000000 3.352548 2.153415 3.778461 1.100185 2.470735 3.460292 2.170819 0.000000 3.007462 2.131292 3.166038 1.107930 2.745321 2.897493 2.168809 1.762395 0.000000 3.489587 3.951054 2.130621 3.486231 5.045986 1.094015 2.278931 4.379433 3.721674 0.000000 3.270647 2.928759 2.916218 2.176366 3.771067 2.148783 1.106660 2.434142 3.073850 2.801752 0.000000 3.917637 3.470828 3.303230 2.174782 4.376000 2.169859 1.100085 2.575927 2.422087 2.506172 1.767566 0.000000 1.519074 2.531106 2.582357 3.923076 2.754317 3.828987 4.382148 4.652666 4.395417 4.702019 4.605005 5.422706 0.000000 2.528486 3.728320 2.973821 4.952347 4.078122 4.289311 5.230589 5.840408 5.205492 4.916615 5.604451 6.176637 1.531659 0.000000 4.213305 5.119537 5.072833 6.578772 5.006017 6.363691 7.034539 7.204430 7.027277 7.092619 7.127026 8.091152 2.696260 2.525729 0.000000 2.512509 3.380993 3.333476 4.685876 3.529534 4.429779 4.904575 5.243529 5.411256 5.238370 4.779029 5.999262 1.535253 2.512638 2.528993 0.000000 2.124712 2.636977 3.435032 4.130619 2.424213 4.605988 4.922072 4.715353 4.509352 5.554944 5.182071 5.932891 1.100507 2.154123 2.660163 2.147199 0.000000 3.908962 5.003729 4.485357 6.351578 5.116965 5.802904 6.707276 7.153342 6.630149 6.405990 6.987530 7.687579 2.553715 1.551643 1.492718 2.988611 2.774424 0.000000 2.758205 4.090992 2.664868 5.115214 4.663067 3.895502 5.062659 6.067730 5.419046 4.328264 5.391852 5.966509 2.151496 1.105122 3.193266 2.755743 3.058597 2.195685 0.000000 2.742242 3.781808 3.095955 4.874271 4.146679 4.325134 5.267853 5.819451 4.888228 4.915810 5.839726 6.103626 2.171551 1.101118 3.341892 3.473183 2.512469 2.191051 1.761105 0.000000 3.902490 4.762039 4.725492 6.154936 4.710827 5.898561 6.450047 6.682547 6.812688 6.643562 6.325907 7.542389 2.560109 2.965162 1.492331 1.553812 2.795737 2.568178 3.337545 3.985273 0.000000 5.136209 5.907138 6.097559 7.401109 5.629456 7.389360 7.984053 7.956381 7.812523 8.150756 8.078260 9.039853 3.625827 3.483372 1.102948 3.476221 3.322306 2.261282 4.231661 4.137214 2.261894 0.000000 2.727388 3.175395 3.700248 4.413929 3.151761 4.597926 4.731179 4.756034 5.268198 5.497217 4.441891 5.824895 2.164158 3.465525 3.312189 1.100604 2.467646 3.980584 3.758125 4.308435 2.193422 4.084402 0.000000 2.718059 3.736835 3.042831 4.811756 4.152050 4.019403 4.676500 5.440836 5.582455 4.668147 4.466157 5.736673 2.155274 2.786238 3.236930 1.103998 3.052894 3.423753 2.570931 3.771940 2.200937 4.263903 1.761833 0.000000 4.504276 5.476464 5.137630 6.815203 5.490609 6.444532 7.319554 7.617496 6.943066 7.052498 7.713108 8.251759 3.234102 2.194194 2.132034 3.928176 3.169144 1.100965 2.970915 2.325391 3.473862 2.450508 4.835486 4.463230 0.000000 4.614269 5.824707 4.913730 7.091369 6.059199 6.183598 7.248826 7.944754 7.388677 6.632554 7.493719 8.204945 3.367204 2.184999 2.144528 3.548324 3.791955 1.110537 2.312049 2.824490 3.003654 2.837414 4.615607 3.693726 1.755872 0.000000 4.572140 5.552197 5.128256 6.852479 5.637486 6.245675 6.930860 7.419364 7.549200 6.855960 6.730923 8.006346 3.340908 3.468821 2.139405 2.185586 3.790684 2.975881 3.529665 4.550914 1.110111 2.850648 2.864555 2.310404 3.966613 3.000901 0.000000 4.532405 5.153870 5.509701 6.554571 4.904477 6.615740 6.964770 6.923077 7.271940 7.430780 6.741590 8.064523 3.276822 3.934279 2.134348 2.195388 3.242035 3.480188 4.397222 4.886746 1.100605 2.448819 2.321121 2.945269 4.235984 3.981469 1.756490 0.000000 2.3348165 0.4922435 0.4692614 Grimme-D2 -0.0200912149 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 0 forward 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8638,-.0326,-.3106;1.6257,-.975,-.872;1.3495,1.0325,.3746;3.1325,-.7849,-.7308;1.2379,-1.8025,-1.4781;2.6008,1.2121,.7893;3.5419,.036,.5053;3.6422,-1.7606,-.7085;3.4898,-.2762,-1.6481;2.9677,2.069,1.363;3.5447,-.6163,1.4006;4.5771,.3914,.3849;-1.1352,-.2353,-.4042;-1.4966,1.2624,-.4867;-2.9675,-.388,-.387;-1.2896,-.9273,.9693;-.9006,-.8052,-1.3078;-3.0299,1.1199,-.4909;-1.0737,1.8045,.3759;-1.0868,1.7238,-1.3966;-2.8252,-1.0068,.9925;-3.4229,-.9885,-1.1832;-.7995,-1.9105,.9706;-.8345,-.3263,1.7732;-3.4944,1.4636,-1.4253;-3.5476,1.6104,.349;-3.3093,-.4204,1.7902;-3.2113,-2.0342,1.047; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8638,-.0326,-.3106;1.6257,-.975,-.872;1.3495,1.0325,.3746;3.1325,-.7849,-.7308;1.2379,-1.8025,-1.478;2.6008,1.2121,.7893;3.5419,.036,.5053;3.6422,-1.7605,-.7085;3.4898,-.2762,-1.6481;2.9677,2.069,1.363;3.5447,-.6163,1.4006;4.5771,.3914,.3849;-1.1352,-.2353,-.4042;-1.4966,1.2624,-.4867;-2.9675,-.388,-.387;-1.2896,-.9273,.9693;-.9006,-.8052,-1.3078;-3.0299,1.1199,-.4908;-1.0737,1.8045,.3759;-1.0868,1.7238,-1.3966;-2.8252,-1.0068,.9925;-3.4229,-.9885,-1.1832;-.7995,-1.9105,.9706;-.8345,-.3263,1.7732;-3.4944,1.4636,-1.4253;-3.5476,1.6104,.349;-3.3093,-.4205,1.7902;-3.2113,-2.0342,1.047; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0201005084 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8668,-.0392,-.3056;1.6104,-.9887,-.8713;1.3342,1.018,.3749;3.1191,-.7967,-.7283;1.2233,-1.8138,-1.4804;2.5862,1.2014,.7914;3.5282,.0246,.5068;3.6278,-1.7727,-.706;3.4745,-.2881,-1.6464;2.9538,2.0566,1.3673;3.5308,-.6274,1.4026;4.5633,.3798,.3861;-1.1812,-.252,-.4059;-1.5105,1.2528,-.4844;-2.965,-.3998,-.3875;-1.3028,-.9392,.9731;-.884,-.8091,-1.3009;-3.044,1.1103,-.4885;-1.0841,1.7925,.3779;-1.0992,1.7125,-1.3944;-2.8388,-1.0188,.9965;-3.4362,-.9979,-1.178;-.8123,-1.9223,.9727;-.845,-.3379,1.7753;-3.509,1.4524,-1.4234;-3.5642,1.5991,.3506;-3.3254,-.4327,1.7926;-3.2257,-2.046,1.0496; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0201117206 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8845,-.034,-.3023;1.6086,-.9912,-.8728;1.333,1.015,.3733;3.1194,-.7968,-.7277;1.2222,-1.8131,-1.4851;2.5852,1.2026,.7917;3.5281,.0248,.5063;3.6271,-1.7733,-.7053;3.473,-.2885,-1.6466;2.9535,2.0558,1.3702;3.5305,-.6265,1.4027;4.5632,.3799,.3853;-1.2135,-.257,-.4095;-1.5104,1.2546,-.4838;-2.9497,-.4001,-.3902;-1.302,-.9394,.9749;-.8569,-.7995,-1.2933;-3.0443,1.1122,-.4882;-1.0814,1.7922,.3781;-1.0977,1.7128,-1.3941;-2.8387,-1.019,.9983;-3.4358,-.9957,-1.1747;-.8113,-1.9225,.9729;-.8417,-.3378,1.7753;-3.5098,1.4529,-1.4234;-3.5667,1.5993,.3503;-3.3274,-.4331,1.7931;-3.2261,-2.0461,1.0503; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0201263970 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9038,-.0291,-.2992;1.6068,-.9943,-.8747;1.3328,1.0123,.3722;3.1198,-.7972,-.727;1.2201,-1.8123,-1.4905;2.5842,1.2043,.7924;3.528,.0252,.5058;3.6266,-1.7739,-.7041;3.4715,-.2891,-1.6468;2.9527,2.0551,1.3741;3.5301,-.6252,1.4029;4.563,.3802,.3843;-1.2458,-.2619,-.4131;-1.5103,1.2565,-.4831;-2.9358,-.4009,-.393;-1.3009,-.9394,.9766;-.8366,-.7884,-1.2831;-3.0448,1.1139,-.4879;-1.0799,1.7917,.3785;-1.096,1.7128,-1.3936;-2.8388,-1.0192,1.0001;-3.4351,-.9938,-1.1716;-.81,-1.9224,.9728;-.8384,-.3371,1.7747;-3.5109,1.4536,-1.4234;-3.569,1.5989,.3504;-3.3292,-.4331,1.7933;-3.2265,-2.0463,1.0511; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0201427241 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9246,-.025,-.2968;1.6052,-.9983,-.8771;1.3338,1.0107,.372;3.1203,-.7978,-.7264;1.2169,-1.8113,-1.4969;2.5836,1.2067,.7935;3.5278,.0258,.5051;3.6267,-1.7747,-.7023;3.4705,-.2902,-1.647;2.9518,2.0545,1.3795;3.5295,-.6233,1.4032;4.5627,.3807,.3829;-1.2782,-.2667,-.4165;-1.5105,1.2584,-.4822;-2.9238,-.4019,-.3959;-1.2999,-.9391,.9779;-.8229,-.7773,-1.2725;-3.0457,1.1157,-.4878;-1.0792,1.7908,.3795;-1.0941,1.7126,-1.3927;-2.8392,-1.0194,1.002;-3.4343,-.9927,-1.1691;-.8085,-1.922,.9723;-.8351,-.3355,1.7731;-3.5124,1.4546,-1.4232;-3.5716,1.598,.3507;-3.331,-.4325,1.7933;-3.2271,-2.0465,1.0524; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0201568344 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9468,-.0227,-.2959;1.6048,-1.0036,-.8803;1.3366,1.0118,.3736;3.1213,-.7991,-.7261;1.2124,-1.8105,-1.5039;2.5843,1.2098,.7957;3.5275,.0271,.5044;3.6284,-1.7754,-.6993;3.4706,-.2923,-1.6474;2.9513,2.0544,1.3868;3.5292,-.6207,1.4034;4.5626,.3811,.3811;-1.3105,-.2713,-.42;-1.5114,1.2602,-.481;-2.9148,-.4034,-.3988;-1.2991,-.9385,.9789;-.817,-.7673,-1.2627;-3.0473,1.1176,-.4878;-1.0801,1.7895,.3814;-1.0921,1.7124,-1.3912;-2.8401,-1.0197,1.004;-3.4341,-.9925,-1.1674;-.8067,-1.921,.9716;-.8319,-.3327,1.7703;-3.5147,1.4565,-1.423;-3.575,1.5965,.3513;-3.3332,-.4315,1.7933;-3.2282,-2.0468,1.0547; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0201631402 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9705,-.0217,-.2967;1.6072,-1.0107,-.8845;1.3411,1.0159,.3771;3.1235,-.8016,-.7265;1.2076,-1.8111,-1.5108;2.5878,1.2137,.7993;3.5277,.0291,.5037;3.6333,-1.7764,-.6946;3.4735,-.2965,-1.6481;2.9533,2.0547,1.3963;3.5295,-.6175,1.4036;4.5633,.3809,.3789;-1.3408,-.2755,-.4236;-1.5137,1.2613,-.4794;-2.9122,-.4054,-.4014;-1.2992,-.9373,.9787;-.8223,-.76,-1.2561;-3.0507,1.1195,-.488;-1.0834,1.7871,.3849;-1.0909,1.7126,-1.3884;-2.8421,-1.0201,1.0063;-3.4367,-.9939,-1.1667;-.8048,-1.9189,.9706;-.8294,-.3277,1.7653;-3.5184,1.4595,-1.4228;-3.5799,1.5951,.352;-3.3358,-.4299,1.7936;-3.2301,-2.0472,1.0589; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0201532681 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9969,-.0192,-.2974;1.6118,-1.0184,-.8893;1.3469,1.0198,.3803;3.1284,-.8052,-.727;1.2047,-1.8122,-1.5187;2.5936,1.218,.8042;3.5298,.0316,.5029;3.6412,-1.7783,-.6869;3.4805,-.3039,-1.6497;2.9589,2.0539,1.4091;3.5318,-.6138,1.4036;4.5664,.38,.3762;-1.3629,-.2784,-.4272;-1.5188,1.2607,-.4775;-2.9205,-.4073,-.4025;-1.3015,-.9355,.9763;-.8282,-.755,-1.2542;-3.057,1.121,-.4884;-1.0894,1.781,.3902;-1.0919,1.714,-1.3836;-2.846,-1.0205,1.0089;-3.4468,-.9964,-1.1655;-.8042,-1.9157,.9697;-.8289,-.32,1.7568;-3.5243,1.4633,-1.4227;-3.5873,1.5948,.352;-3.3389,-.4285,1.7955;-3.233,-2.0478,1.0654; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0201312892 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0192,-.0181,-.3005;1.6194,-1.0234,-.8928;1.3544,1.025,.3838;3.1366,-.809,-.7272;1.2073,-1.8147,-1.5206;2.6016,1.221,.8092;3.5353,.0338,.5024;3.6503,-1.7812,-.6783;3.4931,-.3133,-1.6511;2.9675,2.0531,1.4189;3.5375,-.6115,1.4031;4.5728,.3794,.3753;-1.3796,-.2812,-.4318;-1.527,1.2591,-.4756;-2.9322,-.4085,-.4021;-1.3063,-.9334,.9726;-.8514,-.758,-1.2595;-3.0659,1.1221,-.4881;-1.0988,1.7736,.396;-1.0979,1.7168,-1.3783;-2.8514,-1.0203,1.0116;-3.4662,-.9976,-1.1616;-.8069,-1.9126,.9686;-.8329,-.3126,1.7479;-3.531,1.4653,-1.4232;-3.5961,1.5973,.3515;-3.3414,-.4278,1.7995;-3.2367,-2.0481,1.0712; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200908949 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0388,-.0146,-.302;1.6273,-1.0263,-.8955;1.3631,1.0276,.385;3.146,-.8128,-.7266;1.211,-1.8135,-1.5267;2.61,1.2225,.813;3.543,.0356,.5019;3.6573,-1.786,-.668;3.5063,-.3243,-1.6525;2.9745,2.0494,1.4314;3.5462,-.6084,1.4035;4.5807,.3802,.3733;-1.3929,-.2832,-.4362;-1.5364,1.2567,-.4744;-2.9478,-.4093,-.4003;-1.312,-.9317,.9679;-.8344,-.7517,-1.2628;-3.0763,1.1224,-.4876;-1.1085,1.7655,.4007;-1.1053,1.7199,-1.3733;-2.8579,-1.0195,1.0143;-3.4862,-.9979,-1.1549;-.8113,-1.9103,.967;-.8347,-.3065,1.7379;-3.5396,1.4652,-1.424;-3.6085,1.6002,.3497;-3.3456,-.4278,1.8046;-3.2415,-2.0478,1.0769; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200666658 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0527,-.0117,-.3051;1.6367,-1.0262,-.8971;1.3714,1.0292,.3855;3.1566,-.816,-.725;1.2214,-1.815,-1.5243;2.6186,1.2225,.8165;3.5525,.0369,.502;3.6648,-1.7905,-.6572;3.5259,-.3364,-1.6522;2.9849,2.0463,1.4375;3.5606,-.6069,1.4038;4.5902,.3824,.3724;-1.4057,-.2854,-.4415;-1.5468,1.2555,-.4731;-2.9564,-.4095,-.399;-1.3186,-.9306,.964;-.8865,-.7605,-1.2715;-3.0864,1.1227,-.4866;-1.1235,1.7585,.4069;-1.1172,1.7253,-1.3688;-2.8635,-1.0183,1.0169;-3.509,-.9976,-1.1474;-.8187,-1.9093,.9644;-.8414,-.3015,1.7295;-3.5482,1.4624,-1.4249;-3.6203,1.6033,.348;-3.348,-.4267,1.8092;-3.2473,-2.0466,1.081; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200217450 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0643,-.0103,-.3092;1.6472,-1.0259,-.8983;1.3823,1.0318,.3865;3.1677,-.8192,-.7229;1.2296,-1.8149,-1.5249;2.6284,1.2226,.8198;3.563,.0378,.5022;3.6713,-1.7952,-.6504;3.5384,-.3436,-1.651;2.9927,2.0449,1.4435;3.5727,-.6042,1.4051;4.5991,.386,.3705;-1.4199,-.2875,-.446;-1.5572,1.2538,-.4728;-2.972,-.4096,-.3962;-1.3249,-.9303,.9594;-.8762,-.7579,-1.2764;-3.0976,1.1227,-.4858;-1.1328,1.7537,.4089;-1.1256,1.7277,-1.3658;-2.8704,-1.0169,1.0195;-3.5201,-.9983,-1.1433;-.8244,-1.909,.9613;-.8431,-.3006,1.7224;-3.557,1.4618,-1.4254;-3.6306,1.6054,.3479;-3.3511,-.4248,1.8136;-3.2532,-2.0454,1.0854; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0199794624 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0771,-.005,-.3107;1.657,-1.0252,-.8998;1.3938,1.0305,.3842;3.1787,-.822,-.72;1.2391,-1.8135,-1.5271;2.6382,1.2226,.8226;3.5744,.0386,.503;3.6787,-1.7996,-.6427;3.553,-.3513,-1.6493;3.001,2.042,1.4513;3.5884,-.6016,1.4071;4.6094,.3894,.368;-1.4316,-.2884,-.4496;-1.5688,1.2522,-.4726;-2.9848,-.4103,-.3949;-1.3323,-.9303,.9548;-.8901,-.7562,-1.2789;-3.1097,1.1225,-.4845;-1.1396,1.7481,.4093;-1.1382,1.7283,-1.3647;-2.8777,-1.0154,1.0221;-3.5462,-.9988,-1.1358;-.8335,-1.91,.9555;-.846,-.301,1.7151;-3.5681,1.4607,-1.4249;-3.6435,1.6068,.3481;-3.3549,-.422,1.8176;-3.261,-2.0435,1.0911; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0199315008 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0844,-.0056,-.3171;1.6686,-1.0233,-.9008;1.4056,1.0335,.3853;3.1901,-.8247,-.7173;1.2511,-1.8115,-1.5289;2.6491,1.2226,.8259;3.5861,.0395,.5038;3.6867,-1.8037,-.6336;3.5698,-.3603,-1.6474;3.0108,2.0387,1.4594;3.6044,-.5987,1.4091;4.6198,.3925,.3656;-1.4452,-.2903,-.4539;-1.5798,1.2511,-.4729;-2.9974,-.4105,-.3926;-1.3396,-.9307,.9507;-.9003,-.7557,-1.2839;-3.1212,1.1224,-.4828;-1.1488,1.7441,.4098;-1.1511,1.7293,-1.3648;-2.885,-1.0135,1.0249;-3.5579,-.9994,-1.1307;-.8427,-1.9113,.9496;-.8487,-.3012,1.7079;-3.5795,1.46,-1.4236;-3.6553,1.6073,.3491;-3.358,-.4179,1.8211;-3.2695,-2.0409,1.0977; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0198879402 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0957,.0016,-.3172;1.6776,-1.0218,-.9022;1.4178,1.0296,.381;3.2009,-.8266,-.7138;1.2635,-1.8127,-1.5273;2.6586,1.2219,.8282;3.5979,.04,.5052;3.6928,-1.8075,-.6263;3.5857,-.3669,-1.6442;3.0201,2.0381,1.4605;3.6223,-.597,1.4113;4.6302,.3968,.3637;-1.4566,-.2912,-.4572;-1.5914,1.2498,-.4734;-3.01,-.4109,-.3911;-1.3471,-.9318,.9462;-.9116,-.7559,-1.2875;-3.1329,1.122,-.481;-1.1603,1.7422,.4093;-1.1656,1.731,-1.3653;-2.8922,-1.0118,1.0271;-3.5759,-1.0003,-1.1263;-.8533,-1.9141,.9433;-.853,-.3048,1.7029;-3.5917,1.4592,-1.4216;-3.6653,1.6082,.3513;-3.3598,-.4133,1.8245;-3.2789,-2.0381,1.1038; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0198325539 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1008,-.0015,-.3252;1.6892,-1.02,-.9032;1.4297,1.0341,.3837;3.2113,-.8296,-.7106;1.2743,-1.8094,-1.5327;2.6696,1.2223,.8313;3.6093,.0413,.506;3.7001,-1.8118,-.6159;3.6016,-.3765,-1.6417;3.0291,2.0346,1.4719;3.6406,-.592,1.4143;4.6398,.4013,.3589;-1.4678,-.292,-.4603;-1.6019,1.2493,-.4742;-3.0212,-.4117,-.3897;-1.354,-.9332,.9422;-.9241,-.7539,-1.2927;-3.1439,1.1216,-.4795;-1.1711,1.7405,.4095;-1.1782,1.7318,-1.366;-2.8992,-1.0095,1.0297;-3.602,-.9999,-1.1168;-.8637,-1.9171,.9346;-.8526,-.308,1.6961;-3.6058,1.4589,-1.4188;-3.6777,1.6066,.3532;-3.3632,-.4073,1.8267;-3.2892,-2.0343,1.1122; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0197967752 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1124,.0067,-.3244;1.6971,-1.0183,-.9049;1.4404,1.0288,.3785;3.2215,-.8317,-.7066;1.2863,-1.8069,-1.5352;2.678,1.2215,.8339;3.6208,.0425,.5072;3.7052,-1.816,-.6062;3.6171,-.3857,-1.6391;3.0359,2.031,1.4777;3.6582,-.5886,1.4166;4.6495,.4061,.3553;-1.4795,-.2934,-.4645;-1.613,1.248,-.4751;-3.0331,-.4113,-.3868;-1.3607,-.935,.9374;-.9369,-.7545,-1.298;-3.1553,1.1214,-.4777;-1.1801,1.7378,.4086;-1.1908,1.7324,-1.3669;-2.906,-1.0073,1.0325;-3.6019,-1.0013,-1.1149;-.8743,-1.9209,.9267;-.8539,-.3126,1.6898;-3.6175,1.4579,-1.417;-3.6869,1.6071,.3555;-3.3637,-.401,1.8299;-3.2986,-2.0305,1.1197; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0197384400 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1176,.0051,-.3319;1.7084,-1.0157,-.906;1.4529,1.0323,.3805;3.2319,-.8346,-.7031;1.298,-1.8067,-1.5349;2.6888,1.2213,.837;3.6326,.0434,.5084;3.7102,-1.8205,-.5977;3.6325,-.394,-1.6355;3.0454,2.0322,1.4779;3.6767,-.586,1.4185;4.6591,.4113,.3525;-1.4918,-.294,-.4668;-1.6241,1.2477,-.4759;-3.0432,-.4122,-.3861;-1.368,-.9374,.9332;-.9478,-.7545,-1.3022;-3.1666,1.1211,-.4758;-1.189,1.7365,.4069;-1.205,1.7328,-1.3685;-2.9129,-1.0048,1.0351;-3.6244,-1.0038,-1.1102;-.8862,-1.9255,.9181;-.8559,-.3195,1.6852;-3.63,1.4579,-1.4147;-3.6969,1.6077,.3581;-3.3638,-.3939,1.8331;-3.3091,-2.0261,1.128; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196933480 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1289,.011,-.3331;1.7178,-1.0144,-.9076;1.465,1.0293,.3764;3.2424,-.8368,-.6993;1.3065,-1.8031,-1.5392;2.6988,1.2217,.8391;3.644,.0443,.51;3.7172,-1.824,-.5909;3.6439,-.3999,-1.6328;3.0527,2.03,1.4876;3.6883,-.5828,1.4214;4.6693,.4131,.3511;-1.5017,-.2947,-.4701;-1.6353,1.2463,-.4768;-3.0578,-.4125,-.3836;-1.3753,-.9393,.9286;-.9562,-.7516,-1.3047;-3.1784,1.1206,-.4743;-1.1965,1.7342,.4055;-1.2156,1.732,-1.3692;-2.9202,-1.0029,1.0377;-3.6421,-1.0032,-1.1033;-.8952,-1.9283,.9108;-.8562,-.3234,1.6786;-3.6412,1.4582,-1.413;-3.7077,1.6072,.36;-3.3672,-.3896,1.8356;-3.3174,-2.0234,1.1344; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196397208 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.136,.0121,-.339;1.7288,-1.0117,-.9085;1.4781,1.0312,.3761;3.2533,-.8384,-.6962;1.3191,-1.8028,-1.5375;2.7102,1.2215,.8414;3.6558,.0442,.5121;3.7246,-1.8271,-.5849;3.6595,-.4049,-1.6297;3.0628,2.0298,1.4878;3.7018,-.5823,1.424;4.6807,.4137,.3524;-1.517,-.297,-.4738;-1.6469,1.2453,-.4777;-3.067,-.4123,-.3815;-1.3833,-.941,.9248;-.9696,-.7534,-1.3091;-3.1901,1.1208,-.4722;-1.2053,1.7311,.4043;-1.2297,1.7316,-1.3707;-2.9278,-1.0012,1.0404;-3.6485,-1.0042,-1.1006;-.9061,-1.9313,.9052;-.8614,-.3264,1.673;-3.6534,1.4572,-1.4112;-3.7175,1.6089,.3622;-3.3695,-.3859,1.8397;-3.3266,-2.0208,1.1395; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195832788 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1461,.0167,-.3413;1.7392,-1.0102,-.9099;1.4914,1.0302,.3725;3.2639,-.8403,-.693;1.3296,-1.8004,-1.541;2.7211,1.2221,.8435;3.6666,.044,.5141;3.7322,-1.83,-.5784;3.6732,-.4102,-1.6265;3.0725,2.0284,1.4945;3.7141,-.5807,1.427;4.6907,.4149,.3523;-1.5258,-.2968,-.4756;-1.658,1.2441,-.4786;-3.0825,-.4134,-.3801;-1.3912,-.9426,.9207;-.9815,-.7516,-1.3123;-3.2015,1.12,-.4705;-1.2145,1.7295,.4027;-1.2421,1.7315,-1.3718;-2.9353,-.9997,1.0425;-3.6762,-1.0054,-1.0933;-.9161,-1.934,.8983;-.8634,-.3302,1.6674;-3.6661,1.4575,-1.4084;-3.7281,1.6079,.3649;-3.3729,-.3814,1.8419;-3.3361,-2.0183,1.1464; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195292135 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1546,.0189,-.3463;1.7497,-1.0077,-.9108;1.5045,1.0314,.3711;3.2747,-.8417,-.6897;1.3414,-1.7984,-1.5418;2.7326,1.2221,.8453;3.6783,.0438,.5165;3.7393,-1.8328,-.573;3.687,-.4145,-1.6231;3.0817,2.0272,1.4984;3.7261,-.5799,1.43;4.7021,.4148,.3539;-1.5413,-.2994,-.4797;-1.6695,1.243,-.48;-3.092,-.413,-.3774;-1.3991,-.9444,.917;-.9945,-.7533,-1.3168;-3.2134,1.1203,-.4685;-1.224,1.7271,.4012;-1.2554,1.7309,-1.3736;-2.9433,-.9983,1.0454;-3.681,-1.0049,-1.0901;-.9268,-1.9371,.8921;-.867,-.3336,1.6618;-3.6787,1.4569,-1.4063;-3.7377,1.6093,.3673;-3.3761,-.378,1.8456;-3.3454,-2.0159,1.1518; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0194678229 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1641,.0229,-.3494;1.7605,-1.0057,-.9122;1.5183,1.0317,.3681;3.2854,-.8435,-.6867;1.3527,-1.7965,-1.5436;2.7441,1.2225,.8474;3.6892,.043,.5189;3.747,-1.8358,-.5668;3.7017,-.4195,-1.62;3.0927,2.0269,1.5008;3.7379,-.5796,1.433;4.7126,.4146,.3552;-1.5511,-.2994,-.4812;-1.6811,1.2419,-.481;-3.1063,-.414,-.3759;-1.4075,-.9461,.9132;-1.0057,-.7522,-1.3197;-3.2251,1.1195,-.4668;-1.2349,1.7264,.3996;-1.2686,1.7304,-1.3751;-2.951,-.997,1.0473;-3.7034,-1.0067,-1.0845;-.9375,-1.9398,.8859;-.8708,-.3374,1.6565;-3.6919,1.4566,-1.4036;-3.7482,1.6087,.3699;-3.3796,-.3741,1.8481;-3.3549,-2.0136,1.1579; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0194083630 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.173,.026,-.3539;1.7711,-1.0031,-.9132;1.532,1.0325,.3658;3.2962,-.845,-.6834;1.3643,-1.7938,-1.5454;2.756,1.2226,.8489;3.7008,.0424,.5215;3.7541,-1.8386,-.5617;3.7154,-.4235,-1.6163;3.1024,2.0252,1.5067;3.7492,-.5791,1.4364;4.7242,.4137,.3571;-1.5649,-.3012,-.4845;-1.693,1.2409,-.4821;-3.1168,-.4142,-.3738;-1.4157,-.9478,.9099;-1.0172,-.7523,-1.3228;-3.2373,1.1193,-.465;-1.2446,1.7246,.398;-1.2822,1.73,-1.3767;-2.9592,-.9958,1.0499;-3.7143,-1.007,-1.0801;-.9483,-1.9427,.8797;-.8743,-.3409,1.6514;-3.7051,1.4559,-1.4015;-3.7588,1.6089,.3723;-3.3835,-.3706,1.851;-3.3643,-2.0115,1.1635; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0193443046 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1824,.0298,-.3575;1.7821,-1.0008,-.9146;1.5458,1.0334,.3631;3.3071,-.8467,-.6804;1.3759,-1.7919,-1.5468;2.7677,1.223,.8508;3.7116,.0413,.5241;3.7617,-1.8416,-.5555;3.7306,-.4285,-1.613;3.1141,2.0257,1.5068;3.7601,-.5793,1.4395;4.735,.4127,.3595;-1.5757,-.3018,-.4865;-1.7047,1.2398,-.4833;-3.1305,-.4149,-.3719;-1.4243,-.9494,.9064;-1.0315,-.7527,-1.3266;-3.2491,1.1186,-.463;-1.2534,1.7232,.3957;-1.2962,1.7292,-1.3788;-2.9672,-.9948,1.0519;-3.7304,-1.0083,-1.0759;-.9592,-1.9453,.874;-.8791,-.3445,1.6465;-3.7184,1.4556,-1.3987;-3.7691,1.6085,.3751;-3.3873,-.3672,1.8534;-3.374,-2.0094,1.1693; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0192814097 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1918,.0334,-.3615;1.7926,-.998,-.9155;1.5595,1.0344,.3604;3.3177,-.8481,-.6771;1.3875,-1.789,-1.5486;2.7797,1.2232,.852;3.7229,.0404,.5269;3.7687,-1.8443,-.5507;3.7443,-.4322,-1.609;3.1242,2.0238,1.5132;3.7705,-.5792,1.4431;4.7465,.411,.3622;-1.5898,-.3036,-.4896;-1.7162,1.2387,-.4848;-3.1409,-.4153,-.37;-1.4326,-.9511,.9031;-1.0436,-.7532,-1.3302;-3.2609,1.1183,-.4608;-1.2615,1.7213,.3929;-1.3102,1.7281,-1.3814;-2.9753,-.9937,1.0544;-3.7476,-1.0084,-1.0701;-.9701,-1.9481,.8681;-.8827,-.3477,1.6414;-3.7316,1.4551,-1.3959;-3.7792,1.6085,.3782;-3.3915,-.3642,1.8563;-3.3833,-2.0074,1.1746; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200814590 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8334,-.0492,-.3119;1.6135,-.9845,-.8688;1.3373,1.0238,.3781;3.1184,-.7964,-.7295;1.2249,-1.8146,-1.4719;2.5879,1.1995,.791;3.5282,.0242,.5075;3.629,-1.7717,-.7071;3.4774,-.2876,-1.646;2.9541,2.0581,1.3626;3.5311,-.6286,1.4024;4.5633,.3798,.3874;-1.1167,-.2419,-.3987;-1.5103,1.2488,-.4852;-2.9976,-.3995,-.3826;-1.304,-.9386,.9693;-.9447,-.8247,-1.3108;-3.0434,1.1062,-.4893;-1.0909,1.7933,.3777;-1.102,1.7118,-1.395;-2.8392,-1.0182,.9923;-3.4371,-1.0025,-1.1846;-.8141,-1.922,.9722;-.8515,-.338,1.7749;-3.5073,1.4515,-1.4235;-3.5586,1.5985,.3513;-3.3206,-.4315,1.7915;-3.2246,-2.0457,1.0482; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200720487 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8176,-.054,-.3148;1.6147,-.9826,-.8677;1.3388,1.0263,.3797;3.1181,-.7962,-.73;1.2257,-1.8149,-1.4678;2.5887,1.1986,.7908;3.5282,.024,.5079;3.6292,-1.7713,-.7076;3.4787,-.2873,-1.6459;2.954,2.0589,1.3603;3.5312,-.629,1.4023;4.5633,.3798,.388;-1.0845,-.2368,-.395;-1.5099,1.2468,-.4855;-3.0149,-.3996,-.3801;-1.3043,-.9381,.9673;-.9756,-.8303,-1.3125;-3.043,1.1039,-.4898;-1.0947,1.7939,.3774;-1.1033,1.7115,-1.3952;-2.8394,-1.0178,.99;-3.4381,-1.0048,-1.1877;-.815,-1.9218,.9721;-.8548,-.3381,1.7749;-3.5062,1.4512,-1.4235;-3.5553,1.5982,.3517;-3.3178,-.4308,1.791;-3.2237,-2.0455,1.0476; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200619735 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8024,-.0583,-.3175;1.6153,-.9807,-.8666;1.3401,1.0286,.381;3.1178,-.7959,-.7303;1.2266,-1.815,-1.4639;2.5894,1.1978,.7905;3.5283,.0238,.5082;3.6288,-1.7709,-.708;3.4795,-.2871,-1.6457;2.9538,2.0596,1.3581;3.5312,-.6294,1.4023;4.5632,.3799,.3885;-1.0522,-.2317,-.3914;-1.5091,1.2446,-.4857;-3.0331,-.3999,-.3778;-1.3042,-.9374,.9651;-1.0048,-.8328,-1.3099;-3.0425,1.1013,-.4902;-1.0988,1.7952,.377;-1.1047,1.7117,-1.3953;-2.8395,-1.0172,.9874;-3.4399,-1.007,-1.1906;-.8159,-1.9218,.9722;-.8581,-.3387,1.7755;-3.5049,1.4511,-1.4234;-3.5515,1.5982,.352;-3.3144,-.4303,1.7908;-3.2224,-2.0454,1.0472; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200507206 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7879,-.0624,-.32;1.6153,-.9788,-.8655;1.341,1.0304,.3821;3.1173,-.7954,-.7306;1.2277,-1.8152,-1.4601;2.59,1.1969,.7902;3.5284,.0236,.5085;3.6279,-1.7706,-.7085;3.4801,-.2868,-1.6456;2.9535,2.0604,1.3556;3.5312,-.6298,1.4023;4.5632,.3799,.389;-1.0199,-.2267,-.3877;-1.5079,1.2423,-.4858;-3.0521,-.4003,-.3755;-1.3037,-.9365,.9629;-1.0308,-.8331,-1.3042;-3.0418,1.0983,-.4907;-1.1031,1.7975,.3765;-1.1061,1.7122,-1.3953;-2.8395,-1.0165,.9844;-3.4427,-1.0094,-1.1935;-.8167,-1.9218,.9726;-.8615,-.3399,1.7769;-3.5031,1.4511,-1.4234;-3.5472,1.5984,.3521;-3.3105,-.4299,1.7906;-3.2207,-2.0452,1.0469; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200389367 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7738,-.0662,-.3224;1.6148,-.9768,-.8644;1.3414,1.0319,.383;3.1167,-.7947,-.7308;1.2291,-1.8155,-1.4566;2.5906,1.1959,.7898;3.5286,.0233,.5088;3.6263,-1.7705,-.709;3.4802,-.2865,-1.6455;2.9532,2.0612,1.353;3.5313,-.6302,1.4023;4.5632,.3799,.3895;-.9879,-.2216,-.3838;-1.5062,1.2398,-.4859;-3.0719,-.4008,-.3731;-1.3028,-.9354,.9605;-1.053,-.8315,-1.2962;-3.0408,1.0951,-.4912;-1.1076,1.8006,.3757;-1.1075,1.713,-1.3953;-2.8393,-1.0158,.981;-3.4462,-1.0119,-1.1965;-.8177,-1.9218,.9733;-.865,-.3417,1.7792;-3.5009,1.4513,-1.4233;-3.5424,1.5989,.3521;-3.3062,-.4297,1.7905;-3.2184,-2.0451,1.0469; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200275173 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7605,-.0697,-.3245;1.6137,-.9747,-.8633;1.3413,1.033,.3837;3.1159,-.7939,-.7308;1.2305,-1.816,-1.4532;2.591,1.1947,.7892;3.5288,.023,.5091;3.6242,-1.7703,-.7097;3.4799,-.286,-1.6454;2.9528,2.062,1.35;3.5314,-.6307,1.4024;4.5633,.3798,.3899;-.9561,-.2165,-.3798;-1.5041,1.2372,-.4857;-3.0926,-.4013,-.3707;-1.3014,-.934,.958;-1.071,-.8283,-1.2864;-3.0395,1.0914,-.4919;-1.1124,1.8045,.3748;-1.109,1.7139,-1.3951;-2.8389,-1.0149,.9773;-3.4501,-1.0145,-1.1995;-.8187,-1.9218,.974;-.8688,-.3441,1.7824;-3.4982,1.4515,-1.4232;-3.5369,1.5994,.3518;-3.3014,-.4296,1.7903;-3.2155,-2.045,1.0469; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200174307 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.748,-.0728,-.3264;1.612,-.9724,-.862;1.3407,1.0338,.3842;3.1148,-.7928,-.7307;1.232,-1.8165,-1.4501;2.5912,1.1933,.7884;3.5291,.0226,.5094;3.6213,-1.7702,-.7105;3.4792,-.2854,-1.6453;2.9523,2.0627,1.3467;3.5315,-.6314,1.4024;4.5635,.3795,.3904;-.925,-.2113,-.3755;-1.5012,1.2344,-.4855;-3.1144,-.4019,-.3682;-1.2996,-.9324,.9554;-1.0844,-.824,-1.2752;-3.0379,1.0873,-.4926;-1.1175,1.8092,.3736;-1.1105,1.715,-1.3949;-2.8383,-1.0139,.9732;-3.4543,-1.0172,-1.2025;-.8198,-1.9218,.9748;-.873,-.3472,1.7865;-3.4948,1.4518,-1.4232;-3.5307,1.6,.3513;-3.296,-.4297,1.7899;-3.2119,-2.0449,1.047; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200095939 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7369,-.0754,-.328;1.6097,-.9701,-.8608;1.3398,1.0343,.3845;3.1133,-.7916,-.7305;1.2333,-1.8169,-1.447;2.5911,1.1918,.7874;3.5294,.0221,.5098;3.6177,-1.7701,-.7114;3.478,-.2845,-1.6452;2.9517,2.0632,1.343;3.5318,-.6321,1.4024;4.5637,.3792,.3908;-.8948,-.206,-.3709;-1.4977,1.2313,-.485;-3.1375,-.4025,-.3656;-1.297,-.9304,.9527;-1.0929,-.8188,-1.2631;-3.0358,1.0827,-.4935;-1.1229,1.8147,.3722;-1.1119,1.7159,-1.3947;-2.8374,-1.0129,.9686;-3.4589,-1.02,-1.2056;-.8208,-1.9216,.9753;-.8774,-.3508,1.7914;-3.4907,1.4521,-1.4232;-3.5236,1.6006,.3505;-3.2899,-.43,1.7894;-3.2074,-2.0449,1.0472; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200048036 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7278,-.0773,-.3291;1.6068,-.9676,-.8595;1.3385,1.0345,.3848;3.1113,-.7901,-.7302;1.2341,-1.8173,-1.444;2.5908,1.19,.7862;3.5297,.0215,.5102;3.6132,-1.7699,-.7127;3.4761,-.2833,-1.6449;2.9509,2.0636,1.3387;3.5321,-.6331,1.4025;4.564,.3787,.3911;-.8661,-.2007,-.3659;-1.4932,1.228,-.4844;-3.1625,-.4032,-.3627;-1.2938,-.928,.9499;-1.0962,-.8131,-1.2507;-3.0331,1.0775,-.4945;-1.1281,1.8208,.3707;-1.113,1.7164,-1.3945;-2.8361,-1.0118,.9633;-3.4639,-1.0229,-1.2087;-.8216,-1.9213,.9755;-.8822,-.355,1.7972;-3.4854,1.4524,-1.4235;-3.5154,1.6013,.3493;-3.2829,-.4304,1.7886;-3.2019,-2.0449,1.0473; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200035616 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7215,-.0783,-.3297;1.6037,-.9652,-.8582;1.337,1.0345,.3849;3.1087,-.7884,-.7298;1.2341,-1.8174,-1.441;2.5901,1.188,.7848;3.53,.0208,.5106;3.6079,-1.7696,-.7144;3.4734,-.2816,-1.6445;2.95,2.064,1.3338;3.5324,-.6342,1.4026;4.5641,.3781,.3913;-.8401,-.1953,-.3606;-1.4877,1.2243,-.4836;-3.1898,-.4039,-.3595;-1.2898,-.9252,.947;-1.0946,-.8075,-1.2386;-3.0298,1.0717,-.4959;-1.1331,1.8271,.369;-1.1135,1.7162,-1.3944;-2.8343,-1.0106,.9574;-3.4698,-1.0258,-1.2117;-.822,-1.9206,.975;-.8871,-.3596,1.8036;-3.4787,1.4526,-1.4241;-3.506,1.6021,.3475;-3.275,-.4312,1.7875;-3.195,-2.0452,1.0474; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200058538 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7189,-.0781,-.3293;1.6005,-.9629,-.8571;1.3355,1.0346,.3852;3.1054,-.7865,-.7294;1.2326,-1.817,-1.4378;2.5892,1.1859,.7831;3.53,.0198,.511;3.6019,-1.769,-.7166;3.4698,-.2792,-1.6439;2.9491,2.0643,1.3283;3.5327,-.6355,1.4027;4.5641,.3774,.3912;-.8178,-.19,-.3548;-1.4813,1.2201,-.4825;-3.2197,-.4046,-.356;-1.285,-.9219,.9439;-1.0888,-.8024,-1.2275;-3.0257,1.0652,-.4977;-1.1375,1.8332,.3672;-1.1127,1.7146,-1.3943;-2.832,-1.0096,.9508;-3.4772,-1.0287,-1.2143;-.8215,-1.9194,.9733;-.8918,-.3641,1.8101;-3.4703,1.4527,-1.4253;-3.4953,1.6032,.3448;-3.2662,-.4327,1.7863;-3.1864,-2.0458,1.0473; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200106720 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.72,-.0765,-.328;1.5979,-.961,-.8562;1.3346,1.035,.3857;3.1016,-.7846,-.7292;1.2294,-1.8162,-1.4345;2.5885,1.184,.7816;3.5297,.0185,.5114;3.596,-1.7681,-.7197;3.4652,-.2759,-1.6432;2.9489,2.0648,1.3224;3.5328,-.637,1.4029;4.5635,.3763,.3908;-.8004,-.1852,-.349;-1.4742,1.2154,-.4814;-3.2516,-.4051,-.3519;-1.2798,-.9182,.9405;-1.0797,-.7983,-1.2183;-3.0209,1.0583,-.5;-1.1409,1.8382,.3654;-1.1102,1.7112,-1.3944;-2.8292,-1.0089,.9438;-3.4873,-1.031,-1.2157;-.8197,-1.9173,.9704;-.8959,-.3681,1.8158;-3.4601,1.4524,-1.4274;-3.4837,1.6049,.3408;-3.2567,-.4352,1.7851;-3.1764,-2.0469,1.0468; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200158900 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7234,-.0737,-.3256;1.596,-.9594,-.8554;1.3346,1.0364,.3868;3.0977,-.7829,-.7294;1.2246,-1.8147,-1.4314;2.5886,1.1827,.7804;3.5289,.0168,.5118;3.5913,-1.7667,-.7239;3.4601,-.2716,-1.6425;2.9502,2.0654,1.3171;3.5324,-.639,1.4031;4.5626,.3744,.3899;-.7869,-.1811,-.3435;-1.4669,1.21,-.4804;-3.2848,-.4052,-.3469;-1.2746,-.9143,.9369;-1.0696,-.7955,-1.2119;-3.0156,1.0513,-.503;-1.1425,1.8407,.3638;-1.1058,1.7058,-1.3945;-2.8263,-1.0087,.9367;-3.5017,-1.0324,-1.215;-.8167,-1.9144,.9666;-.8991,-.3705,1.8196;-3.4485,1.4512,-1.4309;-3.4722,1.6078,.335;-3.2473,-.4394,1.7844;-3.1656,-2.0488,1.0455; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200183781 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7278,-.0699,-.322;1.5948,-.9577,-.8543;1.3362,1.0393,.3886;3.0941,-.7814,-.7304;1.2187,-1.8122,-1.4283;2.5903,1.1824,.78;3.5275,.0145,.512;3.5884,-1.7648,-.7296;3.4546,-.2661,-1.6421;2.9547,2.0662,1.3126;3.5305,-.6419,1.4028;4.5615,.3707,.3893;-.7766,-.1783,-.3392;-1.4601,1.2036,-.4799;-3.3179,-.4045,-.3406;-1.2702,-.9105,.9328;-1.0569,-.7937,-1.2079;-3.0105,1.0446,-.5069;-1.1427,1.8402,.3625;-1.1,1.699,-1.3946;-2.8237,-1.0095,.9301;-3.524,-1.0323,-1.2106;-.8128,-1.9108,.963;-.902,-.3706,1.8208;-3.4359,1.4481,-1.4367;-3.4616,1.6129,.3263;-3.2387,-.4467,1.7853;-3.1545,-2.0519,1.0425; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0200111323 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7331,-.0653,-.3172;1.594,-.9556,-.8527;1.3396,1.0441,.3914;3.0915,-.7797,-.7323;1.2127,-1.8088,-1.4248;2.5944,1.1832,.7805;3.5262,.0113,.5121;3.5872,-1.7624,-.7374;3.4493,-.2591,-1.6422;2.9636,2.0673,1.3094;3.526,-.6466,1.4019;4.5615,.3639,.3904;-.7682,-.1775,-.337;-1.4546,1.1965,-.4807;-3.3494,-.4024,-.3322;-1.2673,-.9076,.9282;-1.0491,-.7956,-1.2075;-3.0063,1.0387,-.5122;-1.1429,1.8362,.3614;-1.0941,1.6927,-1.3948;-2.8223,-1.0118,.9245;-3.5582,-1.0301,-1.2011;-.8089,-1.9074,.9618;-.9059,-.3681,1.8191;-3.4234,1.4416,-1.4459;-3.4526,1.6221,.3136;-3.2313,-.4584,1.7891;-3.1444,-2.0569,1.0363; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0199881787 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.734,-.0616,-.3122;1.5946,-.9524,-.8502;1.3445,1.0501,.3948;3.0899,-.778,-.7354;1.2057,-1.8019,-1.4241;2.6006,1.1846,.7812;3.5251,.0071,.5122;3.589,-1.7589,-.7481;3.4429,-.2499,-1.6429;2.9768,2.0665,1.3088;3.5179,-.6536,1.3999;4.563,.353,.3937;-.7606,-.1789,-.3378;-1.4523,1.1898,-.4825;-3.3715,-.3988,-.3226;-1.2672,-.9058,.9248;-.995,-.7912,-1.209;-3.0048,1.0346,-.5184;-1.1386,1.8271,.3604;-1.0886,1.685,-1.3957;-2.8232,-1.0153,.9215;-3.6131,-1.0242,-1.1821;-.8061,-1.9041,.9625;-.9072,-.3617,1.8135;-3.4127,1.4285,-1.4601;-3.4524,1.6349,.2944;-3.2311,-.4762,1.7957;-3.1375,-2.0636,1.0251; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0199522333 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7449,-.0564,-.3071;1.5932,-.9504,-.8489;1.3474,1.0532,.3973;3.09,-.7748,-.737;1.2033,-1.7996,-1.4185;2.6051,1.1859,.782;3.5255,.0039,.513;3.5888,-1.7554,-.7605;3.4378,-.2384,-1.6423;2.9895,2.0685,1.303;3.5074,-.6617,1.3976;4.567,.341,.402;-.7621,-.1799,-.3373;-1.4502,1.1851,-.4855;-3.3844,-.3957,-.3153;-1.2665,-.9057,.9215;-1.0555,-.8121,-1.2181;-3.0027,1.0325,-.5244;-1.1467,1.8242,.3603;-1.0865,1.6855,-1.396;-2.8226,-1.0193,.9193;-3.6787,-1.0181,-1.1615;-.8039,-1.9029,.9693;-.9172,-.3569,1.812;-3.4002,1.4142,-1.4759;-3.4449,1.6552,.2757;-3.2229,-.4959,1.8075;-3.1281,-2.0716,1.0113; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0199014233 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7379,-.0556,-.3049;1.5972,-.946,-.8463;1.354,1.0566,.3994;3.0917,-.7712,-.7406;1.2058,-1.7981,-1.414;2.6125,1.1863,.782;3.5265,-.0008,.5147;3.5934,-1.7502,-.7694;3.4383,-.2286,-1.6423;2.9983,2.0698,1.3;3.4988,-.6689,1.3967;4.5706,.3312,.4113;-.7598,-.182,-.3385;-1.4506,1.1818,-.4877;-3.3969,-.3906,-.3054;-1.2677,-.9051,.9209;-1.017,-.804,-1.2132;-3.0023,1.031,-.533;-1.1502,1.8198,.3604;-1.0835,1.6849,-1.3955;-2.8232,-1.0253,.9179;-3.7491,-1.0092,-1.1381;-.8012,-1.9003,.9736;-.9206,-.3515,1.8091;-3.3981,1.401,-1.4896;-3.4467,1.6661,.2555;-3.2235,-.5144,1.813;-3.1277,-2.0784,.9986; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0198401589 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7488,-.0515,-.3011;1.5966,-.9444,-.8464;1.3563,1.0621,.4028;3.0928,-.768,-.7429;1.2044,-1.7918,-1.4185;2.6179,1.1856,.782;3.5279,-.0052,.516;3.5949,-1.7466,-.7772;3.4371,-.22,-1.6421;3.0068,2.0677,1.2995;3.4943,-.6757,1.3958;4.5735,.3225,.4163;-.7546,-.1824,-.3379;-1.4524,1.178,-.4906;-3.409,-.3862,-.296;-1.2704,-.9048,.9203;-1.0094,-.8062,-1.2131;-3.0028,1.0283,-.5419;-1.1488,1.8141,.3566;-1.0834,1.6809,-1.3975;-2.8243,-1.0307,.9161;-3.8423,-.9939,-1.1013;-.803,-1.8992,.9749;-.9223,-.3498,1.8072;-3.3956,1.3869,-1.5044;-3.452,1.6755,.2342;-3.2274,-.5325,1.8174;-3.1269,-2.0855,.9869; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0197841222 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7387,-.0508,-.2987;1.6008,-.9376,-.845;1.3647,1.06,.4036;3.0948,-.7643,-.7445;1.2079,-1.7875,-1.4148;2.6237,1.1862,.7836;3.5301,-.0079,.5178;3.5956,-1.7434,-.7839;3.4391,-.2124,-1.6412;3.0135,2.0697,1.2981;3.4904,-.681,1.3954;4.5771,.3167,.4228;-.7564,-.1841,-.3386;-1.4508,1.1756,-.4941;-3.4188,-.3823,-.2877;-1.2691,-.9049,.9194;-1.0197,-.8099,-1.2101;-3.001,1.0259,-.5509;-1.1589,1.8165,.3563;-1.0799,1.6816,-1.3988;-2.8232,-1.0356,.914;-3.9317,-.974,-1.0584;-.7995,-1.8984,.979;-.9283,-.3483,1.8089;-3.3895,1.3737,-1.5191;-3.4494,1.691,.2141;-3.2229,-.5501,1.8263;-3.1227,-2.0917,.9761; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0197365204 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7543,-.0482,-.2975;1.6002,-.9388,-.8471;1.3619,1.065,.4065;3.0967,-.7621,-.7459;1.2083,-1.7857,-1.4199;2.6263,1.1838,.7833;3.5317,-.0107,.5189;3.5985,-1.7405,-.7909;3.4391,-.2043,-1.6402;3.019,2.067,1.297;3.4872,-.6864,1.3945;4.5805,.3099,.428;-.7539,-.1828,-.3365;-1.4545,1.1744,-.495;-3.4254,-.3786,-.2809;-1.2724,-.9043,.9204;-1.0065,-.8077,-1.2094;-3.002,1.0241,-.5591;-1.1597,1.8121,.3539;-1.079,1.6789,-1.3985;-2.8236,-1.0407,.9128;-4.0188,-.9502,-1.0115;-.7983,-1.8954,.9809;-.9319,-.3451,1.8076;-3.3838,1.3573,-1.5358;-3.4574,1.6994,.1912;-3.2269,-.5688,1.83;-3.1189,-2.099,.9624; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196990705 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7407,-.0478,-.2958;1.6027,-.933,-.8463;1.3698,1.0622,.4074;3.0975,-.7595,-.7474;1.2083,-1.7776,-1.4232;2.63,1.1849,.7855;3.5325,-.0127,.5202;3.6014,-1.7367,-.797;3.4385,-.1976,-1.6394;3.0232,2.0659,1.3008;3.4841,-.6902,1.3939;4.5818,.3058,.4316;-.75,-.1848,-.3382;-1.4524,1.1721,-.4965;-3.4318,-.3752,-.2731;-1.2707,-.9026,.9202;-1.0111,-.8132,-1.2109;-3.0006,1.022,-.5676;-1.162,1.8087,.3558;-1.076,1.6801,-1.3979;-2.8227,-1.0448,.9113;-4.0912,-.9215,-.9586;-.7957,-1.8932,.9874;-.9334,-.3388,1.8057;-3.3745,1.3377,-1.5536;-3.4663,1.7151,.1639;-3.2323,-.5917,1.8374;-3.1126,-2.1056,.9465; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196605462 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7559,-.046,-.2949;1.6041,-.9332,-.8482;1.3684,1.0644,.4092;3.0996,-.7571,-.7487;1.2121,-1.78,-1.4209;2.6324,1.1825,.786;3.5343,-.0147,.5209;3.6005,-1.7352,-.8019;3.4408,-.1924,-1.6389;3.0266,2.0665,1.2977;3.4829,-.6945,1.3929;4.5845,.3024,.4357;-.7588,-.1839,-.3361;-1.4553,1.1716,-.4973;-3.4373,-.3723,-.2682;-1.2728,-.9018,.921;-1.0056,-.8109,-1.2056;-2.9995,1.0204,-.5764;-1.1778,1.8122,.3591;-1.0737,1.6838,-1.3941;-2.821,-1.0504,.9097;-4.1711,-.8926,-.9055;-.7927,-1.8893,.9933;-.9446,-.3351,1.81;-3.3671,1.3223,-1.5682;-3.4615,1.7284,.1417;-3.2249,-.611,1.8451;-3.1064,-2.1122,.9332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196446969 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7455,-.0461,-.2942;1.604,-.9305,-.8483;1.3711,1.0642,.4106;3.1002,-.7553,-.7501;1.2108,-1.7754,-1.4256;2.634,1.1822,.7871;3.5346,-.0165,.5219;3.6046,-1.7319,-.8077;3.4397,-.1858,-1.6382;3.0304,2.0635,1.3003;3.4799,-.6984,1.392;4.5861,.2976,.4389;-.7448,-.184,-.3369;-1.4555,1.1705,-.4967;-3.4418,-.368,-.26;-1.2728,-.8995,.9221;-1.0056,-.8145,-1.2112;-2.9996,1.0178,-.585;-1.1741,1.7985,.3618;-1.0691,1.6853,-1.3896;-2.8209,-1.0549,.9077;-4.2258,-.857,-.8469;-.788,-1.8842,.9995;-.9442,-.3251,1.8027;-3.3569,1.3005,-1.5888;-3.4772,1.7384,.1109;-3.2352,-.6363,1.8481;-3.0998,-2.1203,.9138; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196126572 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7537,-.0441,-.2934;1.6066,-.9286,-.8493;1.3742,1.0638,.412;3.1014,-.7533,-.7515;1.2124,-1.7721,-1.426;2.6366,1.1816,.7888;3.5357,-.0182,.5223;3.6051,-1.7295,-.8114;3.4402,-.1819,-1.6382;3.0321,2.0633,1.3018;3.479,-.7012,1.3912;4.5868,.296,.4411;-.7581,-.1855,-.337;-1.4556,1.1688,-.4963;-3.4471,-.3658,-.2551;-1.2729,-.897,.9224;-1.0036,-.8142,-1.2063;-2.9966,1.0163,-.5942;-1.1863,1.8013,.3689;-1.0678,1.6911,-1.3847;-2.818,-1.0601,.9064;-4.2993,-.822,-.7863;-.7863,-1.8804,1.0085;-.9513,-.3179,1.8056;-3.3465,1.2826,-1.6035;-3.4801,1.7516,.0833;-3.2359,-.6592,1.8535;-3.0918,-2.1261,.8983; 1 open 1 0 1 -466.039695438573 -466.088008818995 -0.048313380422 -466.146770955164 -0.058762136169 -466.153996034043 -0.007225078880 -466.155763035494 -0.001767001450 -466.156788787444 -0.001025751951 -466.157188022515 -0.000399235070 -466.157320908915 -0.000132886400 -466.157380790408 -0.000059881492 -466.157407050328 -0.000026259920 -466.157413734811 -0.000006684483 -466.157415894915 -0.000002160103 -466.157406262562 0.000009632353 -466.157406749942 -0.000000487380 -466.157406880704 -0.000000130762 -466.157406942435 -0.000000061731 -466.157407053454 -0.000000111019 -466.157407115599 -0.000000062145 -466.157407152423 -0.000000036825 -466.157407165960 -0.000000013536 -466.157407172159 -0.000000006199 -466.157407173780 -0.000000001621 -466.157407173916 -0.000000000136 -466.157407173961 -0.000000000045 -466.157407173980 -0.000000000019 -466.157407173992 -0.000000000012 -466.157407174004 -0.000000000012 -466.157407174004 0.000000000000 -466.157407174 28 0.5526 4.605538128224e+02 -2.423580610020e+03 8.235865867724e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.5526 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927547886. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.02D-01 1.67D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.33D-02 5.84D-02. 81 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.56D-03 1.29D-02. 81 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 8.00D-05 1.85D-03. 81 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.05D-06 1.16D-04. 81 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.10D-08 1.17D-05. 81 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.21D-10 9.75D-07. 47 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 9.57D-13 7.90D-08. 8 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.96D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 622 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 199.717 16.705 143.576 13.552 21.952 125.884 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 C C C C H C C H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.23623 -0.06772 -0.36808 0.02822 0.00481 0.01858 -0.04242 -0.00086 -0.00307 -0.00738 0.00348 0.00006 0.01383 0.07450 0.17531 0.07645 0.01834 -0.02277 -0.00040 -0.00023 -0.02401 -0.00421 -0.00036 -0.00027 0.00032 0.00289 0.00283 0.00039 132.78160 -38.06493 -206.89566 15.85993 10.74372 10.44123 -23.84390 -1.92573 -6.85717 -16.49942 7.78688 0.14264 7.77327 41.87460 98.54233 42.97339 40.98675 -12.80065 -0.90221 -0.51904 -13.49728 -9.40032 -0.79478 -0.59691 0.72480 6.45301 6.31994 0.88125 47.37978 -13.58251 -73.82552 5.65922 3.83363 3.72569 -8.50810 -0.68715 -2.44681 -5.88740 2.77855 0.05090 2.77370 14.94190 35.16235 15.33398 14.62509 -4.56759 -0.32193 -0.18521 -4.81617 -3.35427 -0.28360 -0.21299 0.25863 2.30259 2.25511 0.31445 44.29117 -12.69709 -69.01296 5.29030 3.58372 3.48282 -7.95347 -0.64235 -2.28731 -5.50361 2.59742 0.04758 2.59289 13.96786 32.87018 14.33438 13.67171 -4.26984 -0.30095 -0.17313 -4.50221 -3.13561 -0.26511 -0.19911 0.24177 2.15249 2.10810 0.29395 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 0.345627 0.068224 -0.100908 0.023278 0.006990 -0.114484 -0.005719 -0.000313 -0.000145 -0.014250 0.001108 -0.004374 -0.131513 -0.003374 0.434517 0.004431 0.004350 -0.004260 -0.015483 -0.002084 -0.004703 0.004071 -0.000041 -0.000962 -0.003014 -0.003763 -0.003241 -0.002921 -0.221599 0.018681 -0.119786 -0.012648 -0.003862 -0.005892 -0.022728 0.000924 0.000136 0.009080 -0.000650 0.000554 0.061093 0.025330 -0.234038 -0.013420 -0.001215 0.005149 0.010467 0.004955 -0.001224 -0.010431 0.000808 -0.004446 0.005216 0.005705 -0.003070 0.000841 -0.124027 -0.086904 0.220694 -0.010629 -0.003129 0.120376 0.028446 -0.000611 0.000009 0.005170 -0.000458 0.003820 0.070420 -0.021957 -0.200479 0.008989 -0.003135 -0.000889 0.005016 -0.002872 0.005927 0.006359 -0.000767 0.005408 -0.002201 -0.001943 0.006312 0.002080 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 0.055938 -0.007666 0.476449 0.006075 -0.009518 0.029018 0.045819 0.000239 0.000862 -0.000428 0.002421 -0.001526 -0.048344 0.011131 -0.044236 -0.012323 0.000064 -0.007132 0.004337 0.001614 0.000870 0.010654 -0.003196 -0.003624 -0.002426 -0.001953 -0.000529 -0.000047 0.080780 0.026046 0.167768 0.002748 -0.005194 -0.065529 0.008732 0.000223 0.000425 -0.005998 -0.000199 0.001027 -0.038016 -0.011057 -0.155144 0.018387 0.000338 -0.001102 -0.003229 -0.005409 -0.003843 0.010905 0.001753 0.004408 -0.000131 -0.000649 -0.000804 -0.000956 -0.101303 0.082903 -0.029032 0.001346 -0.003372 -0.086285 -0.014171 -0.000822 -0.001817 0.001028 0.003695 0.000373 -0.007693 -0.012768 0.009376 -0.018634 -0.004036 0.000529 0.002409 -0.002914 -0.002034 0.025986 -0.002323 0.003994 -0.003780 0.002347 -0.000632 -0.005295 -0.1403 0.826 0.5459 -0.0862 -0.5595 0.8243 0.9863 0.0686 0.1497 -0.2981 -0.0637 0.3618 -39.996 -8.551 48.547 -14.272 -3.051 17.323 -13.341 -2.852 16.194 1 C 13 -0.129 -0.4738 0.8712 -0.4724 0.8018 0.3661 0.8719 0.3643 0.3272 -0.1358 0.0611 0.0748 -18.229 8.192 10.037 -6.505 2.923 3.581 -6.081 2.733 3.348 2 C 13 0.7023 -0.6922 -0.166 -0.2386 -0.4486 0.8613 0.6707 0.5653 0.4802 -0.6102 0.1893 0.4208 -81.877 25.408 56.469 -29.216 9.066 20.15 -27.311 8.475 18.836 3 C 13 -0.1349 0.9511 -0.2779 -0.1245 0.2619 0.957 0.983 0.1637 0.0831 -0.0139 -0.0106 0.0245 -1.866 -1.425 3.291 -0.666 -0.508 1.174 -0.622 -0.475 1.098 4 C 13 0.4797 0.7126 0.5119 -0.1002 -0.5351 0.8388 0.8717 -0.4537 -0.1853 -0.0127 -4.0E-4 0.013 -6.771 -0.191 6.962 -2.416 -0.068 2.484 -2.259 -0.064 2.322 5 H 1 0.971 -0.0665 0.2294 -0.0424 0.8973 0.4394 -0.2351 -0.4364 0.8685 -0.132 -0.0495 0.1815 -17.707 -6.644 24.351 -6.318 -2.371 8.689 -5.906 -2.216 8.123 6 C 13 -0.626 0.7597 0.176 0.5727 0.2947 0.765 -0.5292 -0.5797 0.6195 -0.0638 0.0295 0.0342 -8.558 3.962 4.596 -3.054 1.414 1.64 -2.854 1.322 1.533 7 C 13 -0.3645 0.3893 0.8459 0.9275 0.0711 0.3669 0.0827 0.9184 -0.387 -0.0011 -2.0E-4 0.0013 -0.579 -0.11 0.689 -0.207 -0.039 0.246 -0.193 -0.037 0.23 8 H 1 -0.4141 0.6558 0.6313 0.894 0.1626 0.4175 0.1711 0.7372 -0.6536 -0.0022 2.0E-4 0.0019 -1.151 0.112 1.039 -0.411 0.04 0.371 -0.384 0.037 0.347 9 H 1 0.962 0.0052 0.2729 -0.2502 -0.3831 0.8892 -0.1092 0.9237 0.3672 -0.016 0.0064 0.0095 -8.512 3.423 5.09 -3.037 1.221 1.816 -2.839 1.142 1.698 10 H 1 -0.3128 0.721 -0.6183 0.7981 -0.1535 -0.5827 0.515 0.6757 0.5275 -0.0049 8.0E-4 0.0041 -2.597 0.42 2.177 -0.927 0.15 0.777 -0.866 0.14 0.726 11 H 1 0.954 0.2731 -0.1234 -0.2782 0.9602 -0.0256 0.1115 0.0587 0.992 -0.0049 0.001 0.004 -2.638 0.526 2.112 -0.941 0.188 0.754 -0.88 0.175 0.704 12 H 1 0.9586 0.2261 0.1734 -0.1816 0.9537 -0.2397 -0.2195 0.1982 0.9552 -0.1498 0.0722 0.0776 -20.101 9.693 10.408 -7.172 3.459 3.714 -6.705 3.233 3.472 13 C 13 0.3464 0.149 0.9262 0.8698 -0.4209 -0.2576 0.3514 0.8948 -0.2754 -0.0281 -0.0055 0.0336 -3.777 -0.736 4.513 -1.348 -0.263 1.61 -1.26 -0.246 1.505 14 C 13 0.1815 0.8122 0.5544 0.1472 -0.5799 0.8013 0.9723 -0.0638 -0.2248 -0.2375 -0.2358 0.4733 -31.873 -31.637 63.51 -11.373 -11.289 22.662 -10.632 -10.553 21.185 15 C 13 0.0957 0.8892 0.4473 0.8076 0.1933 -0.5571 0.5819 -0.4146 0.6997 -0.0241 -0.0112 0.0353 -3.237 -1.503 4.74 -1.155 -0.536 1.691 -1.08 -0.501 1.581 16 C 13 -0.0286 0.6192 0.7847 0.0664 0.7845 -0.6166 0.9974 -0.0345 0.0635 -0.0063 0.002 0.0044 -3.379 1.047 2.331 -1.206 0.374 0.832 -1.127 0.349 0.778 17 H 1 0.8789 0.4667 0.0991 -0.0405 -0.134 0.9901 -0.4753 0.8742 0.0989 -0.0082 -9.0E-4 0.0091 -1.096 -0.123 1.219 -0.391 -0.044 0.435 -0.366 -0.041 0.407 18 C 13 0.9721 -0.1691 0.1627 -0.203 -0.2577 0.9447 0.1178 0.9513 0.2849 -0.0168 0.0051 0.0117 -8.952 2.696 6.256 -3.194 0.962 2.232 -2.986 0.899 2.087 19 H 1 0.66 0.0857 0.7463 0.6412 -0.5819 -0.5002 0.3914 0.8087 -0.4391 -0.008 7.0E-4 0.0073 -4.263 0.358 3.905 -1.521 0.128 1.393 -1.422 0.12 1.303 20 H 1 0.9528 -0.0462 0.3002 -0.0293 0.9698 0.242 -0.3023 -0.2394 0.9226 -0.006 -0.0018 0.0077 -0.799 -0.236 1.035 -0.285 -0.084 0.369 -0.267 -0.079 0.345 21 C 13 -0.0744 0.8182 -0.5701 0.8839 -0.2106 -0.4176 0.4617 0.535 0.7075 -0.0295 -0.0036 0.0331 -15.744 -1.931 17.675 -5.618 -0.689 6.307 -5.252 -0.644 5.896 22 H 1 0.6521 0.7172 0.2457 -0.4875 0.1485 0.8604 -0.5806 0.6809 -0.4464 -0.0029 -0.0022 0.0051 -1.545 -1.153 2.698 -0.551 -0.411 0.963 -0.515 -0.385 0.9 23 H 1 0.5419 0.7529 -0.3736 0.7533 -0.6322 -0.1813 0.3726 0.1832 0.9097 -0.009 0.001 0.008 -4.821 0.543 4.278 -1.72 0.194 1.526 -1.608 0.181 1.427 24 H 1 0.6408 0.4059 0.6517 0.7385 -0.0938 -0.6677 -0.2099 0.9091 -0.3598 -0.0047 -0.0026 0.0073 -2.499 -1.381 3.88 -0.892 -0.493 1.384 -0.834 -0.461 1.294 25 H 1 0.9798 0.1679 0.1087 -0.0575 -0.284 0.9571 -0.1916 0.944 0.2686 -0.0042 -0.0026 0.0068 -2.225 -1.387 3.612 -0.794 -0.495 1.289 -0.742 -0.463 1.205 26 H 1 0.7597 0.6425 0.1006 -0.6454 0.7638 -0.004 -0.0794 -0.0619 0.9949 -0.0038 -0.0026 0.0064 -2.025 -1.398 3.423 -0.723 -0.499 1.221 -0.675 -0.466 1.142 27 H 1 -4.00762963e-01 -4.62754280e-01 -1.80868558e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 1 6 6 1 1 1 1 1 6 6 6 6 1 6 1 1 6 1 1 1 1 1 1 1 0.000000001 -0.000000091 -0.000000073 -0.000000349 0.000000036 -0.000000030 0.000000752 -0.000000021 -0.000000019 -0.000000538 0.000000622 -0.000000462 -0.000000251 -0.000000001 -0.000000280 -0.000000599 -0.000000892 -0.000000784 -0.000000551 0.000000098 -0.000000656 0.000000117 -0.000000599 -0.000000513 -0.000000077 -0.000000093 -0.000000395 0.000000411 0.000000139 0.000000006 0.000000192 -0.000000391 -0.000000145 0.000000534 -0.000000101 -0.000000529 0.000000441 -0.000000059 0.000000200 0.000000122 0.000000434 0.000000061 -0.000000395 -0.000000094 0.000000834 0.000000118 0.000000112 0.000000064 -0.000000232 0.000000084 0.000000042 0.000000219 0.000000027 0.000000399 0.000000063 -0.000000000 0.000000136 -0.000000200 0.000000005 0.000000408 0.000000062 0.000000319 -0.000000378 -0.000000199 0.000000083 0.000000209 0.000000135 -0.000000117 0.000000030 0.000000134 -0.000000140 0.000000018 -0.000000088 0.000000212 0.000000510 0.000000019 0.000000203 0.000000522 0.000000089 0.000000227 0.000000580 0.000000072 0.000000000 0.000000243 0.000000892 0.000000334 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -466.031695968127 -466.082222915996 -0.050526947869 -466.145818710858 -0.063595794863 -466.154267961953 -0.008449251094 -466.156677677655 -0.002409715702 -466.158226599480 -0.001548921825 -466.158777826350 -0.000551226870 -466.159004292443 -0.000226466093 -466.159150358931 -0.000146066488 -466.159216077876 -0.000065718945 -466.159241506978 -0.000025429102 -466.159251617886 -0.000010110908 -466.159256332229 -0.000004714343 -466.159258706610 -0.000002374381 -466.159246361129 0.000012345481 -466.159246882802 -0.000000521673 -466.159247054324 -0.000000171522 -466.159247141605 -0.000000087281 -466.159247372446 -0.000000230841 -466.159247544769 -0.000000172323 -466.159247623941 -0.000000079172 -466.159247637091 -0.000000013150 -466.159247643686 -0.000000006595 -466.159247648567 -0.000000004881 -466.159247651287 -0.000000002720 -466.159247652416 -0.000000001129 -466.159247652668 -0.000000000252 -466.159247652694 -0.000000000025 -466.159247652700 -0.000000000007 -466.159247652701 -0.000000000000 -466.159247653 30 0.3549 4.605627262666e+02 -2.424025591641e+03 8.237877694935e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.3549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.026629537120 -466.078778211527 -0.052148674407 -466.148314065231 -0.069535853704 -466.157178029122 -0.008863963891 -466.160318533758 -0.003140504636 -466.162135385619 -0.001816851861 -466.162763341291 -0.000627955672 -466.163064346127 -0.000301004836 -466.163265087706 -0.000200741579 -466.163386253411 -0.000121165705 -466.163456359369 -0.000070105958 -466.163508996488 -0.000052637120 -466.163538138297 -0.000029141809 -466.163551787305 -0.000013649008 -466.163556815531 -0.000005028226 -466.163559562893 -0.000002747361 -466.163561244323 -0.000001681431 -466.163562006658 -0.000000762335 -466.163535224127 0.000026782531 -466.163535569842 -0.000000345715 -466.163535592308 -0.000000022466 -466.163535606546 -0.000000014239 -466.163535617042 -0.000000010496 -466.163535624480 -0.000000007438 -466.163535638041 -0.000000013561 -466.163535650105 -0.000000012065 -466.163535657142 -0.000000007037 -466.163535661479 -0.000000004336 -466.163535664119 -0.000000002640 -466.163535666345 -0.000000002226 -466.163535667684 -0.000000001339 -466.163535668241 -0.000000000557 -466.163535668422 -0.000000000181 -466.163535668442 -0.000000000020 -466.163535668436 0.000000000006 -466.163535668 35 0.1914 4.605902221026e+02 -2.424531069232e+03 8.240131808745e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.1914 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.017958708708 -466.072091246812 -0.054132538105 -466.145600320042 -0.073509073229 -466.159592415267 -0.013992095225 -466.163610385541 -0.004017970274 -466.166802833310 -0.003192447768 -466.167520541242 -0.000717707933 -466.167868331680 -0.000347790437 -466.168075494735 -0.000207163056 -466.168221125553 -0.000145630818 -466.168366062050 -0.000144936497 -466.168517101973 -0.000151039923 -466.168604796436 -0.000087694463 -466.168629428381 -0.000024631945 -466.168639766725 -0.000010338344 -466.168647099723 -0.000007332997 -466.168653029670 -0.000005929947 -466.168660296895 -0.000007267225 -466.168662699774 -0.000002402879 -466.168663592652 -0.000000892877 -466.168659316428 0.000004276224 -466.168659609041 -0.000000292613 -466.168659617977 -0.000000008936 -466.168659620802 -0.000000002824 -466.168659622596 -0.000000001794 -466.168659623746 -0.000000001150 -466.168659625524 -0.000000001779 -466.168659627213 -0.000000001689 -466.168659629574 -0.000000002361 -466.168659633155 -0.000000003580 -466.168659637156 -0.000000004002 -466.168659641141 -0.000000003984 -466.168659644319 -0.000000003178 -466.168659646713 -0.000000002394 -466.168659648280 -0.000000001567 -466.168659648825 -0.000000000545 -466.168659648895 -0.000000000071 -466.168659648895 0.000000000001 -466.168659648898 -0.000000000003 -466.168659649 39 0.0649 4.606348578003e+02 -2.425022762240e+03 8.242259598472e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.0649 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.000515781222 -466.061774745326 -0.061258964104 -466.139872909569 -0.078098164242 -466.162226587663 -0.022353678094 -466.166902829190 -0.004676241527 -466.170980061376 -0.004077232186 -466.172134681685 -0.001154620309 -466.172627734583 -0.000493052898 -466.172886949134 -0.000259214551 -466.173028521476 -0.000141572342 -466.173179116704 -0.000150595228 -466.173282883735 -0.000103767032 -466.173331235797 -0.000048352062 -466.173354394298 -0.000023158501 -466.173386318271 -0.000031923974 -466.173436918209 -0.000050599938 -466.173474247487 -0.000037329277 -466.173497959507 -0.000023712020 -466.173514320707 -0.000016361200 -466.173525683747 -0.000011363040 -466.173533630311 -0.000007946564 -466.173523801497 0.000009828813 -466.173524095509 -0.000000294011 -466.173524121722 -0.000000026213 -466.173524192776 -0.000000071054 -466.173524215373 -0.000000022597 -466.173524240504 -0.000000025131 -466.173524282446 -0.000000041942 -466.173524367518 -0.000000085072 -466.173524533694 -0.000000166176 -466.173524720966 -0.000000187272 -466.173524896256 -0.000000175290 -466.173525209172 -0.000000312916 -466.173525679095 -0.000000469924 -466.173526264249 -0.000000585154 -466.173526453291 -0.000000189042 -466.173526500990 -0.000000047699 -466.173526504354 -0.000000003364 -466.173526504512 -0.000000000158 -466.173526504540 -0.000000000028 -466.173526504532 0.000000000008 -466.173526504540 -0.000000000009 -466.173526504536 0.000000000005 -466.173526504543 -0.000000000007 -466.173526505 44 -0.0000 4.606927690290e+02 -2.425363663178e+03 8.243596808640e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -465.998883534346 -466.061985767939 -0.063102233593 -466.142167961054 -0.080182193115 -466.165527162951 -0.023359201896 -466.170353921776 -0.004826758825 -466.174608387722 -0.004254465946 -466.175933419541 -0.001325031820 -466.176486303212 -0.000552883671 -466.176814149676 -0.000327846464 -466.176982057601 -0.000167907925 -466.177145937380 -0.000163879779 -466.177239024639 -0.000093087259 -466.177276277117 -0.000037252479 -466.177294213190 -0.000017936072 -466.177319928369 -0.000025715179 -466.177378303306 -0.000058374937 -466.177431255862 -0.000052952557 -466.177454747434 -0.000023491572 -466.177473459253 -0.000018711819 -466.177479215010 -0.000005755757 -466.177486341565 -0.000007126555 -466.177474923183 0.000011418382 -466.177475199078 -0.000000275895 -466.177475205522 -0.000000006444 -466.177475209752 -0.000000004230 -466.177475210989 -0.000000001237 -466.177475211928 -0.000000000939 -466.177475213102 -0.000000001174 -466.177475214378 -0.000000001276 -466.177475216794 -0.000000002416 -466.177475222177 -0.000000005383 -466.177475229123 -0.000000006946 -466.177475235804 -0.000000006681 -466.177475239441 -0.000000003637 -466.177475241732 -0.000000002291 -466.177475242809 -0.000000001077 -466.177475243262 -0.000000000453 -466.177475243350 -0.000000000088 -466.177475243346 0.000000000004 -466.177475243351 -0.000000000005 -466.177475243 40 0.0000 4.607515411517e+02 -2.425283656484e+03 8.242848764761e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -465.999627907068 -466.063326780109 -0.063698873041 -466.144523815664 -0.081197035554 -466.168116680048 -0.023592864384 -466.173060980244 -0.004944300196 -466.177371736928 -0.004310756683 -466.178781233026 -0.001409496098 -466.179320892679 -0.000539659653 -466.179666870988 -0.000345978309 -466.179837821453 -0.000170950465 -466.180004334359 -0.000166512906 -466.180091526511 -0.000087192152 -466.180125386169 -0.000033859659 -466.180142074278 -0.000016688109 -466.180166957896 -0.000024883618 -466.180226854498 -0.000059896601 -466.180278701458 -0.000051846960 -466.180298702631 -0.000020001173 -466.180312517852 -0.000013815221 -466.180315545763 -0.000003027911 -466.180310071667 0.000005474096 -466.180310393446 -0.000000321778 -466.180310400998 -0.000000007552 -466.180310404356 -0.000000003358 -466.180310404942 -0.000000000586 -466.180310405085 -0.000000000143 -466.180310405117 -0.000000000032 -466.180310405140 -0.000000000023 -466.180310405146 -0.000000000006 -466.180310405151 -0.000000000005 -466.180310405159 -0.000000000008 -466.180310405175 -0.000000000017 -466.180310405188 -0.000000000012 -466.180310405201 -0.000000000013 -466.180310405210 -0.000000000009 -466.180310405220 -0.000000000010 -466.180310405232 -0.000000000013 -466.180310405240 -0.000000000008 -466.180310405244 -0.000000000004 -466.180310405 39 0.0000 4.607836025989e+02 -2.424414532142e+03 8.238297053814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.000492585187 -466.064558341197 -0.064065756010 -466.147013745258 -0.082455404061 -466.169943402388 -0.022929657131 -466.174964816388 -0.005021413999 -466.179261729966 -0.004296913578 -466.180757598440 -0.001495868474 -466.181335342754 -0.000577744314 -466.181668851598 -0.000333508845 -466.181831983548 -0.000163131950 -466.181994514501 -0.000162530953 -466.182081708468 -0.000087193967 -466.182116762854 -0.000035054386 -466.182135362750 -0.000018599896 -466.182166957907 -0.000031595157 -466.182234539411 -0.000067581504 -466.182279448153 -0.000044908742 -466.182292603727 -0.000013155574 -466.182299305412 -0.000006701685 -466.182299828771 -0.000000523358 -466.182290577683 0.000009251088 -466.182290920686 -0.000000343003 -466.182290927842 -0.000000007156 -466.182290935007 -0.000000007165 -466.182290935845 -0.000000000838 -466.182290936090 -0.000000000246 -466.182290936175 -0.000000000085 -466.182290936198 -0.000000000023 -466.182290936226 -0.000000000027 -466.182290936236 -0.000000000011 -466.182290936252 -0.000000000016 -466.182290936283 -0.000000000032 -466.182290936332 -0.000000000048 -466.182290936391 -0.000000000059 -466.182290936416 -0.000000000025 -466.182290936418 -0.000000000002 -466.182290936418 0.000000000000 -466.182290936 37 0.0000 4.607875907084e+02 -2.422717556914e+03 8.229764173865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.001273176633 -466.065474319052 -0.064201142419 -466.148308186439 -0.082833867387 -466.171407693260 -0.023099506821 -466.176509457080 -0.005101763820 -466.180825148179 -0.004315691098 -466.182327978904 -0.001502830725 -466.182910876934 -0.000582898030 -466.183241616868 -0.000330739934 -466.183436207719 -0.000194590851 -466.183576618922 -0.000140411203 -466.183629766824 -0.000053147902 -466.183659542128 -0.000029775304 -466.183677925083 -0.000018382955 -466.183715835709 -0.000037910626 -466.183780856217 -0.000065020508 -466.183816136981 -0.000035280764 -466.183828200588 -0.000012063607 -466.183833262422 -0.000005061834 -466.183833463909 -0.000000201487 -466.183822476763 0.000010987146 -466.183822803490 -0.000000326727 -466.183822810792 -0.000000007302 -466.183822815466 -0.000000004674 -466.183822816060 -0.000000000594 -466.183822816265 -0.000000000204 -466.183822816328 -0.000000000063 -466.183822816346 -0.000000000018 -466.183822816353 -0.000000000007 -466.183822816362 -0.000000000009 -466.183822816 30 0.0000 4.607756259637e+02 -2.420526138984e+03 8.218849563003e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.001725394478 -466.066213793812 -0.064488399334 -466.149497378926 -0.083283585114 -466.172540037974 -0.023042659048 -466.177673495067 -0.005133457093 -466.181978951316 -0.004305456249 -466.183446874581 -0.001467923265 -466.184029068473 -0.000582193892 -466.184409318214 -0.000380249741 -466.184600573516 -0.000191255301 -466.184784763856 -0.000184190341 -466.184872956037 -0.000088192180 -466.184907698292 -0.000034742256 -466.184927065121 -0.000019366829 -466.184968196163 -0.000041131042 -466.185035384821 -0.000067188658 -466.185060402218 -0.000025017397 -466.185065130470 -0.000004728252 -466.185067192542 -0.000002062073 -466.185046126231 0.000021066311 -466.185046408038 -0.000000281806 -466.185046415884 -0.000000007846 -466.185046418622 -0.000000002738 -466.185046419445 -0.000000000823 -466.185046419769 -0.000000000324 -466.185046419944 -0.000000000175 -466.185046419992 -0.000000000049 -466.185046420004 -0.000000000011 -466.185046420028 -0.000000000024 -466.185046420069 -0.000000000041 -466.185046420153 -0.000000000083 -466.185046420219 -0.000000000067 -466.185046420280 -0.000000000060 -466.185046420288 -0.000000000009 -466.185046420290 -0.000000000001 -466.185046420 35 0.0000 4.607515676682e+02 -2.418318358257e+03 8.207918235008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.003300299494 -466.067605610488 -0.064305310995 -466.150503066205 -0.082897455717 -466.173625481090 -0.023122414885 -466.178760405864 -0.005134924774 -466.183047412999 -0.004287007136 -466.184531178803 -0.001483765803 -466.185112089476 -0.000580910673 -466.185488564465 -0.000376474989 -466.185681100543 -0.000192536079 -466.185868819063 -0.000187718519 -466.185961063627 -0.000092244564 -466.185998296565 -0.000037232938 -466.186019323642 -0.000021027077 -466.186063115214 -0.000043791572 -466.186129330191 -0.000066214977 -466.186153474448 -0.000024144257 -466.186157780945 -0.000004306497 -466.186159563355 -0.000001782410 -466.186127848525 0.000031714829 -466.186128198832 -0.000000350307 -466.186128209078 -0.000000010246 -466.186128212323 -0.000000003244 -466.186128213101 -0.000000000779 -466.186128213382 -0.000000000281 -466.186128213582 -0.000000000200 -466.186128213644 -0.000000000062 -466.186128213687 -0.000000000042 -466.186128213711 -0.000000000024 -466.186128213758 -0.000000000047 -466.186128213869 -0.000000000111 -466.186128213974 -0.000000000105 -466.186128214043 -0.000000000069 -466.186128214048 -0.000000000005 -466.186128214042 0.000000000006 -466.186128214 35 0.0000 4.607623844394e+02 -2.416430133362e+03 8.198416480899e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.003453116797 -466.067986505577 -0.064533388780 -466.150949692047 -0.082963186471 -466.174715756873 -0.023766064826 -466.179902583207 -0.005186826333 -466.184250241087 -0.004347657880 -466.185747850153 -0.001497609066 -466.186305558994 -0.000557708841 -466.186655471186 -0.000349912192 -466.186831135854 -0.000175664669 -466.187005463745 -0.000174327891 -466.187092877172 -0.000087413427 -466.187127345940 -0.000034468768 -466.187145951201 -0.000018605261 -466.187186355950 -0.000040404749 -466.187255779298 -0.000069423348 -466.187282473763 -0.000026694465 -466.187287454871 -0.000004981108 -466.187289331378 -0.000001876507 -466.187259582748 0.000029748630 -466.187259892664 -0.000000309916 -466.187259899196 -0.000000006532 -466.187259904482 -0.000000005286 -466.187259905194 -0.000000000713 -466.187259905502 -0.000000000307 -466.187259905676 -0.000000000174 -466.187259905750 -0.000000000074 -466.187259905804 -0.000000000054 -466.187259905861 -0.000000000057 -466.187259905946 -0.000000000085 -466.187259906092 -0.000000000146 -466.187259906238 -0.000000000146 -466.187259906308 -0.000000000070 -466.187259906330 -0.000000000023 -466.187259906339 -0.000000000009 -466.187259906340 -0.000000000000 -466.187259906339 0.000000000001 -466.187259906 37 0.0000 4.607353851799e+02 -2.414181478622e+03 8.187312422300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.005371720366 -466.069713811030 -0.064342090664 -466.152823780099 -0.083109969069 -466.175690282096 -0.022866501997 -466.180836832320 -0.005146550224 -466.185120475246 -0.004283642926 -466.186563035741 -0.001442560495 -466.187187553035 -0.000624517294 -466.187612051685 -0.000424498650 -466.187816205228 -0.000204153544 -466.188007784617 -0.000191579389 -466.188100105993 -0.000092321376 -466.188136509357 -0.000036403364 -466.188156479933 -0.000019970576 -466.188195357239 -0.000038877307 -466.188254550298 -0.000059193059 -466.188278606189 -0.000024055891 -466.188283160647 -0.000004554457 -466.188284603271 -0.000001442624 -466.188252097081 0.000032506190 -466.188252425306 -0.000000328225 -466.188252434073 -0.000000008767 -466.188252438686 -0.000000004613 -466.188252439709 -0.000000001024 -466.188252440100 -0.000000000391 -466.188252440291 -0.000000000191 -466.188252440351 -0.000000000060 -466.188252440380 -0.000000000028 -466.188252440400 -0.000000000020 -466.188252440428 -0.000000000028 -466.188252440474 -0.000000000047 -466.188252440532 -0.000000000058 -466.188252440587 -0.000000000055 -466.188252440603 -0.000000000016 -466.188252440599 0.000000000004 -466.188252441 35 0.0000 4.607351717316e+02 -2.412197809067e+03 8.177395764802e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.004281502377 -466.069101748115 -0.064820245738 -466.152796742081 -0.083694993966 -466.176566680935 -0.023769938854 -466.181808688205 -0.005242007271 -466.186241530194 -0.004432841989 -466.187796878528 -0.001555348334 -466.188348776828 -0.000551898300 -466.188646824186 -0.000298047358 -466.188793889480 -0.000147065295 -466.188949278023 -0.000155388543 -466.189028601831 -0.000079323808 -466.189057873079 -0.000029271248 -466.189072107452 -0.000014234373 -466.189099943648 -0.000027836197 -466.189151892119 -0.000051948470 -466.189185269039 -0.000033376921 -466.189195454887 -0.000010185848 -466.189199624656 -0.000004169769 -466.189200014098 -0.000000389443 -466.189162941278 0.000037072821 -466.189163299790 -0.000000358513 -466.189163308042 -0.000000008251 -466.189163310288 -0.000000002246 -466.189163310766 -0.000000000477 -466.189163310887 -0.000000000121 -466.189163310936 -0.000000000049 -466.189163310959 -0.000000000023 -466.189163310958 0.000000000001 -466.189163311 29 0.0000 4.607108644652e+02 -2.409923949026e+03 8.166155857266e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.007979267610 -466.072061889047 -0.064082621437 -466.154812369551 -0.082750480503 -466.177430861663 -0.022618492112 -466.182567710037 -0.005136848374 -466.186835447828 -0.004267737791 -466.188291959992 -0.001456512164 -466.188925124213 -0.000633164221 -466.189357021531 -0.000431897318 -466.189564039697 -0.000207018166 -466.189756490253 -0.000192450556 -466.189849220432 -0.000092730179 -466.189885486049 -0.000036265617 -466.189905049910 -0.000019563861 -466.189942133851 -0.000037083941 -466.190002663973 -0.000060530122 -466.190029772193 -0.000027108220 -466.190034601463 -0.000004829270 -466.190036148981 -0.000001547518 -466.189989798671 0.000046350310 -466.189990152432 -0.000000353762 -466.189990160762 -0.000000008330 -466.189990163394 -0.000000002631 -466.189990164211 -0.000000000817 -466.189990164577 -0.000000000366 -466.189990164822 -0.000000000245 -466.189990164915 -0.000000000093 -466.189990164981 -0.000000000066 -466.189990165044 -0.000000000063 -466.189990165160 -0.000000000116 -466.189990165404 -0.000000000244 -466.189990165524 -0.000000000120 -466.189990165583 -0.000000000059 -466.189990165589 -0.000000000006 -466.189990165591 -0.000000000003 -466.189990166 35 0.0000 4.607243453411e+02 -2.408178975134e+03 8.157376941580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.004926419369 -466.069951424704 -0.065025005335 -466.153701054923 -0.083749630219 -466.178064861868 -0.024363806945 -466.183358383258 -0.005293521390 -466.187874534878 -0.004516151620 -466.189475540859 -0.001601005981 -466.190023666274 -0.000548125416 -466.190290270601 -0.000266604326 -466.190444193924 -0.000153923323 -466.190565622764 -0.000121428840 -466.190607589038 -0.000041966273 -466.190625431577 -0.000017842540 -466.190634983050 -0.000009551472 -466.190651155625 -0.000016172575 -466.190688807466 -0.000037651841 -466.190731642727 -0.000042835262 -466.190747434531 -0.000015791803 -466.190754437746 -0.000007003215 -466.190755654693 -0.000001216948 -466.190712131585 0.000043523108 -466.190712506131 -0.000000374546 -466.190712513670 -0.000000007538 -466.190712515148 -0.000000001478 -466.190712515472 -0.000000000324 -466.190712515589 -0.000000000117 -466.190712515635 -0.000000000046 -466.190712515657 -0.000000000021 -466.190712515656 0.000000000001 -466.190712516 29 0.0000 4.606803863642e+02 -2.405760048740e+03 8.145518766815e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.008448874388 -466.072860866933 -0.064411992545 -466.155934930026 -0.083074063093 -466.178838994218 -0.022904064192 -466.184018374238 -0.005179380020 -466.188339920142 -0.004321545905 -466.189864083804 -0.001524163661 -466.190464393392 -0.000600309588 -466.190865174932 -0.000400781541 -466.191059402478 -0.000194227545 -466.191244836288 -0.000185433810 -466.191333147288 -0.000088311000 -466.191365530296 -0.000032383008 -466.191382047778 -0.000016517482 -466.191415431565 -0.000033383787 -466.191469669468 -0.000054237903 -466.191493830429 -0.000024160960 -466.191498451836 -0.000004621407 -466.191500016827 -0.000001564991 -466.191454901858 0.000045114969 -466.191455254449 -0.000000352591 -466.191455262944 -0.000000008495 -466.191455265572 -0.000000002628 -466.191455266434 -0.000000000862 -466.191455266811 -0.000000000377 -466.191455267035 -0.000000000224 -466.191455267126 -0.000000000091 -466.191455267178 -0.000000000052 -466.191455267239 -0.000000000062 -466.191455267324 -0.000000000085 -466.191455267533 -0.000000000208 -466.191455267667 -0.000000000134 -466.191455267733 -0.000000000066 -466.191455267741 -0.000000000008 -466.191455267742 -0.000000000001 -466.191455268 35 0.0000 4.607084613277e+02 -2.404330449197e+03 8.138241376576e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.006811821559 -466.071701652578 -0.064889831020 -466.155159141268 -0.083457488690 -466.179465496457 -0.024306355189 -466.184776050386 -0.005310553929 -466.189289252093 -0.004513201708 -466.190897457764 -0.001608205671 -466.191452943172 -0.000555485407 -466.191720016940 -0.000267073769 -466.191875311760 -0.000155294820 -466.191999060159 -0.000123748398 -466.192043714492 -0.000044654334 -466.192060975729 -0.000017261237 -466.192070961763 -0.000009986034 -466.192087847068 -0.000016885305 -466.192126461246 -0.000038614177 -466.192170459834 -0.000043998589 -466.192184754120 -0.000014294286 -466.192191745513 -0.000006991393 -466.192192697426 -0.000000951914 -466.192147054253 0.000045643174 -466.192147382942 -0.000000328689 -466.192147388980 -0.000000006038 -466.192147390079 -0.000000001098 -466.192147390498 -0.000000000420 -466.192147390637 -0.000000000138 -466.192147390720 -0.000000000083 -466.192147390764 -0.000000000044 -466.192147390786 -0.000000000022 -466.192147390808 -0.000000000022 -466.192147390827 -0.000000000019 -466.192147390881 -0.000000000054 -466.192147390966 -0.000000000085 -466.192147391014 -0.000000000048 -466.192147391035 -0.000000000021 -466.192147391040 -0.000000000005 -466.192147391049 -0.000000000009 -466.192147391046 0.000000000003 -466.192147391047 -0.000000000001 -466.192147391 39 0.0000 4.606769423126e+02 -2.402101008407e+03 8.127266309476e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.008441765717 -466.073202847350 -0.064761081633 -466.156660725748 -0.083457878397 -466.180135251143 -0.023474525395 -466.185395045975 -0.005259794832 -466.189816752548 -0.004421706574 -466.191414750264 -0.001597997716 -466.191992786690 -0.000578036426 -466.192306539151 -0.000313752462 -466.192464722982 -0.000158183831 -466.192629593962 -0.000164870980 -466.192711192884 -0.000081598922 -466.192739560958 -0.000028368074 -466.192752551763 -0.000012990805 -466.192777199105 -0.000024647342 -466.192824352629 -0.000047153523 -466.192858429303 -0.000034076674 -466.192867026800 -0.000008597497 -466.192869740455 -0.000002713655 -466.192869978219 -0.000000237764 -466.192816895140 0.000053083080 -466.192817284928 -0.000000389788 -466.192817292287 -0.000000007359 -466.192817297401 -0.000000005114 -466.192817298250 -0.000000000849 -466.192817298409 -0.000000000160 -466.192817298474 -0.000000000065 -466.192817298491 -0.000000000018 -466.192817298505 -0.000000000014 -466.192817298512 -0.000000000007 -466.192817299 30 0.0000 4.606795344374e+02 -2.400275363625e+03 8.118136742675e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.008096810196 -466.073011778861 -0.064914968666 -466.156405431896 -0.083393653034 -466.180702613022 -0.024297181126 -466.186031337149 -0.005328724127 -466.190548519393 -0.004517182245 -466.192175403919 -0.001626884526 -466.192738254989 -0.000562851069 -466.193005726616 -0.000267471628 -466.193148935922 -0.000143209306 -466.193266633384 -0.000117697462 -466.193329087074 -0.000062453690 -466.193352878319 -0.000023791245 -466.193363033403 -0.000010155083 -466.193377087417 -0.000014054014 -466.193414143753 -0.000037056336 -466.193456424209 -0.000042280456 -466.193470623763 -0.000014199554 -466.193477336885 -0.000006713122 -466.193478253118 -0.000000916233 -466.193425779465 0.000052473653 -466.193426183766 -0.000000404300 -466.193426192393 -0.000000008628 -466.193426195713 -0.000000003320 -466.193426196533 -0.000000000820 -466.193426196696 -0.000000000163 -466.193426196770 -0.000000000074 -466.193426196803 -0.000000000034 -466.193426196822 -0.000000000019 -466.193426196834 -0.000000000012 -466.193426196842 -0.000000000008 -466.193426196856 -0.000000000014 -466.193426196877 -0.000000000021 -466.193426196929 -0.000000000052 -466.193426196949 -0.000000000020 -466.193426196958 -0.000000000009 -466.193426196962 -0.000000000004 -466.193426196969 -0.000000000007 -466.193426196971 -0.000000000002 -466.193426197 39 0.0000 4.606738361787e+02 -2.398339824970e+03 8.108490780463e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.009412876824 -466.074171453999 -0.064758577175 -466.157537147978 -0.083365693979 -466.181276240712 -0.023739092733 -466.186574240064 -0.005297999352 -466.191044374236 -0.004470134172 -466.192672663709 -0.001628289473 -466.193263466589 -0.000590802880 -466.193548007528 -0.000284540939 -466.193696750996 -0.000148743468 -466.193826437818 -0.000129686822 -466.193896997869 -0.000070560051 -466.193923152060 -0.000026154192 -466.193934216996 -0.000011064935 -466.193951294407 -0.000017077411 -466.193990492457 -0.000039198051 -466.194030092399 -0.000039599942 -466.194041961291 -0.000011868892 -466.194047046510 -0.000005085219 -466.194047546315 -0.000000499804 -466.193991171766 0.000056374548 -466.193991509067 -0.000000337300 -466.193991515520 -0.000000006454 -466.193991516744 -0.000000001223 -466.193991517094 -0.000000000350 -466.193991517195 -0.000000000101 -466.193991517253 -0.000000000058 -466.193991517270 -0.000000000017 -466.193991517272 -0.000000000002 -466.193991517 29 0.0000 4.606616388516e+02 -2.396308551258e+03 8.098413234282e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.009152971011 -466.074088834721 -0.064935863710 -466.157463621800 -0.083374787079 -466.181763292094 -0.024299670294 -466.187106446541 -0.005343154447 -466.191633686183 -0.004527239643 -466.193276396218 -0.001642710035 -466.193835703619 -0.000559307401 -466.194101110228 -0.000265406609 -466.194229473469 -0.000128363240 -466.194363287699 -0.000133814230 -466.194435098204 -0.000071810506 -466.194458854269 -0.000023756065 -466.194468172715 -0.000009318445 -466.194480080661 -0.000011907946 -466.194513719938 -0.000033639277 -466.194557098526 -0.000043378588 -466.194572628105 -0.000015529579 -466.194578950962 -0.000006322857 -466.194579801131 -0.000000850169 -466.194528935345 0.000050865786 -466.194529274664 -0.000000339319 -466.194529281649 -0.000000006985 -466.194529283093 -0.000000001444 -466.194529283467 -0.000000000374 -466.194529283590 -0.000000000123 -466.194529283656 -0.000000000067 -466.194529283696 -0.000000000040 -466.194529283717 -0.000000000021 -466.194529283727 -0.000000000010 -466.194529283741 -0.000000000013 -466.194529283768 -0.000000000027 -466.194529283810 -0.000000000042 -466.194529283847 -0.000000000037 -466.194529283868 -0.000000000021 -466.194529283872 -0.000000000004 -466.194529283884 -0.000000000013 -466.194529283883 0.000000000001 -466.194529283881 0.000000000002 -466.194529284 39 0.0000 4.606619838792e+02 -2.394454383926e+03 8.089143767179e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.010309779230 -466.075054298304 -0.064744519073 -466.158274550837 -0.083220252534 -466.182260593798 -0.023986042961 -466.187590081405 -0.005329487606 -466.192099177545 -0.004509096141 -466.193742751222 -0.001643573676 -466.194319516837 -0.000576765615 -466.194590987271 -0.000271470434 -466.194729458589 -0.000138471318 -466.194856609801 -0.000127151212 -466.194926552857 -0.000069943056 -466.194950840047 -0.000024287190 -466.194960583430 -0.000009743383 -466.194973448758 -0.000012865328 -466.195009019623 -0.000035570864 -466.195051621287 -0.000042601664 -466.195065627529 -0.000014006242 -466.195071686302 -0.000006058774 -466.195072402894 -0.000000716592 -466.195022252328 0.000050150567 -466.195022585288 -0.000000332960 -466.195022592129 -0.000000006841 -466.195022594267 -0.000000002139 -466.195022594766 -0.000000000499 -466.195022594927 -0.000000000161 -466.195022595009 -0.000000000082 -466.195022595055 -0.000000000046 -466.195022595071 -0.000000000015 -466.195022595084 -0.000000000013 -466.195022595097 -0.000000000013 -466.195022595131 -0.000000000034 -466.195022595183 -0.000000000052 -466.195022595244 -0.000000000061 -466.195022595246 -0.000000000002 -466.195022595259 -0.000000000013 -466.195022595262 -0.000000000003 -466.195022595263 -0.000000000001 -466.195022595264 -0.000000000001 -466.195022595 39 0.0000 4.606511131541e+02 -2.392426665636e+03 8.079072004006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.010247415079 -466.075122112421 -0.064874697342 -466.158354696443 -0.083232584022 -466.182674405535 -0.024319709092 -466.188029108966 -0.005354703431 -466.192570635135 -0.004541526169 -466.194219450392 -0.001648815257 -466.194765163971 -0.000545713579 -466.195037836623 -0.000272672652 -466.195168736882 -0.000130900259 -466.195310204767 -0.000141467885 -466.195383850554 -0.000073645787 -466.195407123080 -0.000023272526 -466.195415863201 -0.000008740121 -466.195426418812 -0.000010555611 -466.195457501984 -0.000031083173 -466.195501009266 -0.000043507281 -466.195516919971 -0.000015910706 -466.195523247225 -0.000006327254 -466.195524384205 -0.000001136980 -466.195478299404 0.000046084801 -466.195478601353 -0.000000301949 -466.195478607450 -0.000000006098 -466.195478609035 -0.000000001585 -466.195478609498 -0.000000000463 -466.195478609643 -0.000000000144 -466.195478609740 -0.000000000097 -466.195478609777 -0.000000000038 -466.195478609798 -0.000000000021 -466.195478609803 -0.000000000005 -466.195478609815 -0.000000000012 -466.195478609849 -0.000000000034 -466.195478609893 -0.000000000044 -466.195478609925 -0.000000000032 -466.195478609944 -0.000000000020 -466.195478609960 -0.000000000016 -466.195478609964 -0.000000000004 -466.195478609958 0.000000000006 -466.195478609968 -0.000000000010 -466.195478610 39 0.0000 4.606481122717e+02 -2.390531998557e+03 8.069618203928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.011257148563 -466.075928664768 -0.064671516205 -466.158981290672 -0.083052625904 -466.183099123622 -0.024117832950 -466.188446391291 -0.005347267670 -466.192978298172 -0.004531906880 -466.194625655874 -0.001647357702 -466.195173705651 -0.000548049777 -466.195447026911 -0.000273321260 -466.195579053937 -0.000132027026 -466.195721164822 -0.000142110885 -466.195795627292 -0.000074462470 -466.195819271547 -0.000023644255 -466.195828208463 -0.000008936916 -466.195839070074 -0.000010861611 -466.195870879471 -0.000031809396 -466.195914238656 -0.000043359186 -466.195929842262 -0.000015603606 -466.195936701779 -0.000006859517 -466.195937833064 -0.000001131284 -466.195895538609 0.000042294454 -466.195895842954 -0.000000304345 -466.195895848963 -0.000000006009 -466.195895850373 -0.000000001409 -466.195895850789 -0.000000000416 -466.195895850937 -0.000000000148 -466.195895851029 -0.000000000092 -466.195895851083 -0.000000000054 -466.195895851113 -0.000000000030 -466.195895851149 -0.000000000035 -466.195895851177 -0.000000000028 -466.195895851293 -0.000000000117 -466.195895851415 -0.000000000121 -466.195895851477 -0.000000000062 -466.195895851496 -0.000000000019 -466.195895851507 -0.000000000011 -466.195895851509 -0.000000000002 -466.195895851517 -0.000000000008 -466.195895852 38 0.0000 4.606406754179e+02 -2.388546531938e+03 8.059738205707e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.011308643896 -466.076071091426 -0.064762447530 -466.159074524410 -0.083003432984 -466.183437324596 -0.024362800186 -466.188800209061 -0.005362884465 -466.193354929772 -0.004554720711 -466.195008455799 -0.001653526027 -466.195539140965 -0.000530685166 -466.195826883637 -0.000287742672 -466.195961252571 -0.000134368934 -466.196103450410 -0.000142197840 -466.196176776261 -0.000073325851 -466.196199285593 -0.000022509331 -466.196207493706 -0.000008208114 -466.196216952846 -0.000009459139 -466.196244838772 -0.000027885927 -466.196286580767 -0.000041741995 -466.196303226959 -0.000016646192 -466.196310620989 -0.000007394030 -466.196311952373 -0.000001331385 -466.196272608321 0.000039344052 -466.196272922024 -0.000000313702 -466.196272928456 -0.000000006432 -466.196272930091 -0.000000001635 -466.196272930569 -0.000000000478 -466.196272930737 -0.000000000169 -466.196272930833 -0.000000000096 -466.196272930883 -0.000000000049 -466.196272930908 -0.000000000026 -466.196272930928 -0.000000000020 -466.196272930944 -0.000000000016 -466.196272931008 -0.000000000065 -466.196272931096 -0.000000000088 -466.196272931151 -0.000000000055 -466.196272931178 -0.000000000026 -466.196272931190 -0.000000000012 -466.196272931195 -0.000000000005 -466.196272931203 -0.000000000008 -466.196272931199 0.000000000003 -466.196272931 39 0.0000 4.606375914202e+02 -2.386701265004e+03 8.050528854773e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -466.048472140907 -466.095216149624 -0.046744008716 -466.150880954140 -0.055664804517 -466.157345936670 -0.006464982530 -466.158533815527 -0.001187878856 -466.159230123049 -0.000696307522 -466.159443850977 -0.000213727928 -466.159534948745 -0.000091097768 -466.159579274382 -0.000044325637 -466.159602077674 -0.000022803292 -466.159614009325 -0.000011931651 -466.159619837031 -0.000005827706 -466.159622226567 -0.000002389536 -466.159610254595 0.000011971971 -466.159610685241 -0.000000430645 -466.159610758268 -0.000000073027 -466.159610790076 -0.000000031808 -466.159610836722 -0.000000046646 -466.159610864549 -0.000000027827 -466.159610883072 -0.000000018522 -466.159610886793 -0.000000003721 -466.159610888396 -0.000000001603 -466.159610889134 -0.000000000738 -466.159610889362 -0.000000000228 -466.159610889409 -0.000000000047 -466.159610889410 -0.000000000002 -466.159610889424 -0.000000000014 -466.159610889 27 0.7350 4.605500852238e+02 -2.423162241947e+03 8.233963500882e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.7350 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.056504060200 -466.102711701103 -0.046207640904 -466.157230640246 -0.054518939143 -466.164156921317 -0.006926281071 -466.165206617801 -0.001049696484 -466.165820675270 -0.000614057469 -466.165964069641 -0.000143394371 -466.166025357805 -0.000061288164 -466.166063036018 -0.000037678213 -466.166089540221 -0.000026504203 -466.166104193517 -0.000014653295 -466.166110190054 -0.000005996538 -466.166111494451 -0.000001304397 -466.166092779391 0.000018715060 -466.166093119753 -0.000000340362 -466.166093144871 -0.000000025118 -466.166093154657 -0.000000009786 -466.166093163195 -0.000000008538 -466.166093167788 -0.000000004593 -466.166093170786 -0.000000002998 -466.166093171586 -0.000000000800 -466.166093171979 -0.000000000393 -466.166093172249 -0.000000000270 -466.166093172336 -0.000000000087 -466.166093172363 -0.000000000027 -466.166093172359 0.000000000005 -466.166093172 26 0.8567 4.605484191976e+02 -2.422807829436e+03 8.232309178580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.8567 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.063500303489 -466.109952563374 -0.046452259885 -466.164999253495 -0.055046690121 -466.173631099058 -0.008631845563 -466.174842245377 -0.001211146319 -466.175526390697 -0.000684145321 -466.175672413193 -0.000146022496 -466.175732435391 -0.000060022198 -466.175767733518 -0.000035298127 -466.175793689048 -0.000025955530 -466.175806494629 -0.000012805581 -466.175811950021 -0.000005455391 -466.175801477373 0.000010472648 -466.175801943306 -0.000000465933 -466.175802025699 -0.000000082393 -466.175802065345 -0.000000039646 -466.175802116772 -0.000000051426 -466.175802141056 -0.000000024284 -466.175802153076 -0.000000012020 -466.175802157017 -0.000000003941 -466.175802159449 -0.000000002432 -466.175802160564 -0.000000001115 -466.175802160808 -0.000000000244 -466.175802160838 -0.000000000030 -466.175802160834 0.000000000004 -466.175802161 25 0.9251 4.605442074560e+02 -2.422538791272e+03 8.231017426869e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.9251 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.069852720978 -466.116796605501 -0.046943884523 -466.173392246123 -0.056595640622 -466.184628838689 -0.011236592566 -466.186139891453 -0.001511052764 -466.187020392179 -0.000880500726 -466.187189078696 -0.000168686517 -466.187256539431 -0.000067460735 -466.187285583530 -0.000029044099 -466.187306547480 -0.000020963950 -466.187318297101 -0.000011749621 -466.187323518670 -0.000005221569 -466.187324702137 -0.000001183466 -466.187318998415 0.000005703722 -466.187319370566 -0.000000372151 -466.187319404359 -0.000000033793 -466.187319415790 -0.000000011431 -466.187319427810 -0.000000012021 -466.187319433399 -0.000000005589 -466.187319436597 -0.000000003198 -466.187319437460 -0.000000000863 -466.187319437951 -0.000000000490 -466.187319438268 -0.000000000318 -466.187319438376 -0.000000000108 -466.187319438395 -0.000000000019 -466.187319438403 -0.000000000008 -466.187319438 26 0.9629 4.605344718394e+02 -2.422347442830e+03 8.230084120295e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.9629 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.076119507950 -466.123374479970 -0.047254972020 -466.181813932991 -0.058439453020 -466.196151812510 -0.014337879519 -466.198045781807 -0.001893969297 -466.199161599599 -0.001115817792 -466.199345833941 -0.000184234342 -466.199413533255 -0.000067699314 -466.199440143961 -0.000026610706 -466.199458363687 -0.000018219727 -466.199470955689 -0.000012592001 -466.199475894741 -0.000004939053 -466.199477068294 -0.000001173553 -466.199468195231 0.000008873063 -466.199468570473 -0.000000375242 -466.199468604731 -0.000000034258 -466.199468617742 -0.000000013010 -466.199468632725 -0.000000014983 -466.199468640268 -0.000000007543 -466.199468644520 -0.000000004252 -466.199468645527 -0.000000001007 -466.199468646127 -0.000000000600 -466.199468646512 -0.000000000385 -466.199468646618 -0.000000000106 -466.199468646628 -0.000000000009 -466.199468647 25 0.9845 4.605221851479e+02 -2.422255010424e+03 8.229620634122e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.9845 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.082588246683 -466.129738455780 -0.047150209097 -466.189824450004 -0.060085994224 -466.207418252457 -0.017593802453 -466.209771251750 -0.002352999293 -466.211105571886 -0.001334320136 -466.211298799951 -0.000193228065 -466.211361233477 -0.000062433525 -466.211389680500 -0.000028447023 -466.211409580546 -0.000019900046 -466.211422535454 -0.000012954908 -466.211427297706 -0.000004762252 -466.211411207807 0.000016089899 -466.211411955703 -0.000000747896 -466.211412118875 -0.000000163172 -466.211412202204 -0.000000083329 -466.211412325070 -0.000000122865 -466.211412371745 -0.000000046675 -466.211412396141 -0.000000024397 -466.211412403850 -0.000000007709 -466.211412407287 -0.000000003437 -466.211412408418 -0.000000001131 -466.211412408710 -0.000000000292 -466.211412408753 -0.000000000042 -466.211412408758 -0.000000000005 -466.211412409 25 0.9976 4.605107780850e+02 -2.422270986216e+03 8.229668904867e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.9976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.089284153739 -466.135923655649 -0.046639501909 -466.197058080468 -0.061134424820 -466.217830838938 -0.020772758470 -466.220688118069 -0.002857279131 -466.222212921215 -0.001524803146 -466.222412561083 -0.000199639868 -466.222471678758 -0.000059117675 -466.222503030140 -0.000031351382 -466.222523884836 -0.000020854696 -466.222536480396 -0.000012595561 -466.222541245224 -0.000004764827 -466.222533447079 0.000007798145 -466.222534038349 -0.000000591270 -466.222534202967 -0.000000164618 -466.222534289530 -0.000000086563 -466.222534464979 -0.000000175450 -466.222534517043 -0.000000052063 -466.222534536117 -0.000000019075 -466.222534541778 -0.000000005661 -466.222534545386 -0.000000003608 -466.222534546183 -0.000000000796 -466.222534546305 -0.000000000123 -466.222534546313 -0.000000000007 -466.222534546306 0.000000000007 -466.222534546 25 1.0056 4.605038345454e+02 -2.422416428467e+03 8.230324253818e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.095969611255 -466.141871664828 -0.045902053572 -466.203586080144 -0.061714415317 -466.227117019774 -0.023530939630 -466.230457509019 -0.003340489245 -466.232118157497 -0.001660648478 -466.232322986426 -0.000204828928 -466.232380912991 -0.000057926565 -466.232414012751 -0.000033099760 -466.232435531350 -0.000021518599 -466.232447615569 -0.000012084219 -466.232452697215 -0.000005081645 -466.232452483457 0.000000213757 -466.232453145060 -0.000000661603 -466.232453332609 -0.000000187549 -466.232453422579 -0.000000089970 -466.232453605442 -0.000000182863 -466.232453667946 -0.000000062503 -466.232453690874 -0.000000022928 -466.232453696980 -0.000000006106 -466.232453700419 -0.000000003440 -466.232453701386 -0.000000000967 -466.232453701517 -0.000000000131 -466.232453701531 -0.000000000014 -466.232453701533 -0.000000000002 -466.232453702 25 1.0108 4.605041760503e+02 -2.422697879048e+03 8.231608805392e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.102170256750 -466.147394345425 -0.045224088675 -466.209569022277 -0.062174676852 -466.235100829900 -0.025531807624 -466.238836433456 -0.003735603555 -466.240571244624 -0.001734811168 -466.240778395876 -0.000207151252 -466.240835829644 -0.000057433768 -466.240869788030 -0.000033958386 -466.240891581675 -0.000021793644 -466.240903173540 -0.000011591865 -466.240908511506 -0.000005337966 -466.240902915251 0.000005596255 -466.240903610340 -0.000000695089 -466.240903808554 -0.000000198214 -466.240903905520 -0.000000096965 -466.240904092311 -0.000000186792 -466.240904157040 -0.000000064728 -466.240904180509 -0.000000023470 -466.240904186513 -0.000000006004 -466.240904189565 -0.000000003051 -466.240904190502 -0.000000000938 -466.240904190636 -0.000000000134 -466.240904190664 -0.000000000028 -466.240904190664 0.000000000000 -466.240904191 25 1.0143 4.605145703424e+02 -2.423130039266e+03 8.233586759412e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.107661058621 -466.152404720440 -0.044743661819 -466.215231333235 -0.062826612795 -466.241755027198 -0.026523693964 -466.245766566001 -0.004011538802 -466.247523059666 -0.001756493665 -466.247727138381 -0.000204078715 -466.247783960254 -0.000056821873 -466.247818170173 -0.000034209919 -466.247840036303 -0.000021866130 -466.247851295855 -0.000011259552 -466.247856693470 -0.000005397615 -466.247832451939 0.000024241531 -466.247833133413 -0.000000681473 -466.247833330675 -0.000000197263 -466.247833425451 -0.000000094776 -466.247833605194 -0.000000179743 -466.247833667168 -0.000000061974 -466.247833692508 -0.000000025340 -466.247833697880 -0.000000005372 -466.247833700942 -0.000000003062 -466.247833701761 -0.000000000818 -466.247833701902 -0.000000000141 -466.247833701922 -0.000000000021 -466.247833701924 -0.000000000001 -466.247833702 25 1.0166 4.605358457657e+02 -2.423704249214e+03 8.236213596381e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0166 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.112309419138 -466.156880702101 -0.044571282963 -466.220882345733 -0.064001643633 -466.247184869840 -0.026302524107 -466.251314382410 -0.004129512569 -466.253034510227 -0.001720127818 -466.253229842457 -0.000195332229 -466.253285550976 -0.000055708520 -466.253319531865 -0.000033980889 -466.253341446007 -0.000021914141 -466.253352533788 -0.000011087781 -466.253357841280 -0.000005307492 -466.253325672878 0.000032168402 -466.253326304848 -0.000000631970 -466.253326492587 -0.000000187739 -466.253326585046 -0.000000092460 -466.253326762781 -0.000000177734 -466.253326816532 -0.000000053751 -466.253326837541 -0.000000021009 -466.253326842494 -0.000000004953 -466.253326845115 -0.000000002621 -466.253326845859 -0.000000000744 -466.253326845966 -0.000000000107 -466.253326845979 -0.000000000013 -466.253326846 24 1.0182 4.605669606659e+02 -2.424386733618e+03 8.239333703497e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0182 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.115997313017 -466.160673287227 -0.044675974210 -466.226289027973 -0.065615740746 -466.251497610338 -0.025208582365 -466.255626426649 -0.004128816311 -466.257275238089 -0.001648811440 -466.257457426832 -0.000182188743 -466.257511659346 -0.000054232514 -466.257545185677 -0.000033526331 -466.257567081637 -0.000021895960 -466.257577952050 -0.000010870414 -466.257583023352 -0.000005071302 -466.257567955427 0.000015067925 -466.257568575444 -0.000000620017 -466.257568752975 -0.000000177530 -466.257568840502 -0.000000087527 -466.257569002973 -0.000000162471 -466.257569053630 -0.000000050657 -466.257569072642 -0.000000019012 -466.257569077134 -0.000000004492 -466.257569079419 -0.000000002285 -466.257569080121 -0.000000000702 -466.257569080218 -0.000000000096 -466.257569080223 -0.000000000006 -466.257569080 24 1.0193 4.606033251359e+02 -2.425099513261e+03 8.242585211552e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0193 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.118619298601 -466.163543234845 -0.044923936244 -466.230928015041 -0.067384780196 -466.254788466422 -0.023860451381 -466.258873798499 -0.004085332077 -466.260444935862 -0.001571137363 -466.260613918754 -0.000168982892 -466.260666799956 -0.000052881202 -466.260699893023 -0.000033093066 -466.260721819426 -0.000021926404 -466.260732472333 -0.000010652907 -466.260737294238 -0.000004821905 -466.260718191495 0.000019102743 -466.260718744912 -0.000000553416 -466.260718911218 -0.000000166306 -466.260718994814 -0.000000083596 -466.260719161433 -0.000000166619 -466.260719202810 -0.000000041377 -466.260719217799 -0.000000014990 -466.260719221913 -0.000000004114 -466.260719224025 -0.000000002112 -466.260719224555 -0.000000000530 -466.260719224613 -0.000000000058 -466.260719224620 -0.000000000007 -466.260719225 24 1.0202 4.606385436697e+02 -2.425738106238e+03 8.245481668775e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0202 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.120140604785 -466.165329111479 -0.045188506695 -466.234390274548 -0.069061163068 -466.257143176402 -0.022752901854 -466.261193511263 -0.004050334861 -466.262694760216 -0.001501248953 -466.262852885481 -0.000158125265 -466.262904899421 -0.000052013940 -466.262937808153 -0.000032908733 -466.262959930435 -0.000022122282 -466.262970417924 -0.000010487489 -466.262974987412 -0.000004569488 -466.262937697700 0.000037289711 -466.262938237033 -0.000000539333 -466.262938397444 -0.000000160411 -466.262938478622 -0.000000081177 -466.262938638715 -0.000000160093 -466.262938677808 -0.000000039093 -466.262938691703 -0.000000013895 -466.262938695558 -0.000000003855 -466.262938697501 -0.000000001944 -466.262938697949 -0.000000000448 -466.262938698006 -0.000000000056 -466.262938698005 0.000000000000 -466.262938698 24 1.0209 4.606689482827e+02 -2.426178775352e+03 8.247428251089e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0209 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.120351899047 -466.165556687440 -0.045204788393 -466.235734811568 -0.070178124128 -466.258481061027 -0.022746249459 -466.262644739465 -0.004163678439 -466.264151083941 -0.001506344476 -466.264306808243 -0.000155724302 -466.264359181286 -0.000052373043 -466.264392422076 -0.000033240789 -466.264414934290 -0.000022512215 -466.264425507668 -0.000010573377 -466.264430004322 -0.000004496654 -466.264403605781 0.000026398541 -466.264404148379 -0.000000542598 -466.264404309791 -0.000000161412 -466.264404392158 -0.000000082367 -466.264404552535 -0.000000160377 -466.264404590769 -0.000000038234 -466.264404603772 -0.000000013003 -466.264404607739 -0.000000003968 -466.264404609545 -0.000000001805 -466.264404610019 -0.000000000474 -466.264404610079 -0.000000000060 -466.264404610080 -0.000000000001 -466.264404610 24 1.0217 4.606846516483e+02 -2.426194619122e+03 8.247356636900e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0217 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.119315373356 -466.164042865933 -0.044727492577 -466.234095723661 -0.070052857729 -466.258688476720 -0.024592753059 -466.263190029001 -0.004501552281 -466.264800778722 -0.001610749721 -466.264967222276 -0.000166443554 -466.265020996150 -0.000053773874 -466.265055107813 -0.000034111663 -466.265077912029 -0.000022804216 -466.265088826818 -0.000010914789 -466.265093439337 -0.000004612519 -466.265077145403 0.000016293934 -466.265077694249 -0.000000548847 -466.265077862041 -0.000000167791 -466.265077948254 -0.000000086213 -466.265078114503 -0.000000166249 -466.265078154073 -0.000000039570 -466.265078168075 -0.000000014002 -466.265078172080 -0.000000004005 -466.265078173890 -0.000000001810 -466.265078174358 -0.000000000468 -466.265078174420 -0.000000000062 -466.265078174427 -0.000000000007 -466.265078174 24 1.0221 4.607092243564e+02 -2.426042370482e+03 8.246428377422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0221 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.117018462536 -466.160318671418 -0.043300208882 -466.227687955294 -0.067369283876 -466.257706677523 -0.030018722229 -466.263186698711 -0.005480021188 -466.265271900622 -0.002085201911 -466.265477512112 -0.000205611490 -466.265537878631 -0.000060366520 -466.265575647725 -0.000037769094 -466.265599806121 -0.000024158396 -466.265611799155 -0.000011993034 -466.265616932425 -0.000005133270 -466.265595969673 0.000020962752 -466.265596547510 -0.000000577837 -466.265596735892 -0.000000188383 -466.265596832029 -0.000000096136 -466.265597015042 -0.000000183014 -466.265597068663 -0.000000053620 -466.265597086517 -0.000000017854 -466.265597090714 -0.000000004197 -466.265597092867 -0.000000002153 -466.265597093488 -0.000000000621 -466.265597093565 -0.000000000078 -466.265597093583 -0.000000000017 -466.265597094 24 1.0229 4.606706348974e+02 -2.425329771867e+03 8.243143054472e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0229 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.116092080739 -466.158250787050 -0.042158706311 -466.222724941591 -0.064474154541 -466.257572675917 -0.034847734326 -466.263808603540 -0.006235927623 -466.266165926011 -0.002357322470 -466.266397040112 -0.000231114102 -466.266461142155 -0.000064102043 -466.266501384213 -0.000040242058 -466.266525559435 -0.000024175222 -466.266538229119 -0.000012669684 -466.266543527561 -0.000005298442 -466.266528783719 0.000014743842 -466.266529362929 -0.000000579210 -466.266529563549 -0.000000200620 -466.266529668579 -0.000000105030 -466.266529874354 -0.000000205775 -466.266529932975 -0.000000058621 -466.266529950185 -0.000000017210 -466.266529954526 -0.000000004341 -466.266529956771 -0.000000002245 -466.266529957377 -0.000000000605 -466.266529957467 -0.000000000090 -466.266529957472 -0.000000000005 -466.266529957 24 1.0232 4.606768285133e+02 -2.424719893574e+03 8.240057680663e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0232 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.112925969698 -466.151956978054 -0.039031008356 -466.200252363167 -0.048295385112 -466.253621368319 -0.053369005152 -466.262702850705 -0.009081482387 -466.266542196531 -0.003839345826 -466.266892536718 -0.000350340187 -466.266980615571 -0.000088078853 -466.267031599584 -0.000050984013 -466.267057134858 -0.000025535275 -466.267072930206 -0.000015795347 -466.267078237486 -0.000005307280 -466.267069265815 0.000008971671 -466.267069908753 -0.000000642938 -466.267070139888 -0.000000231135 -466.267070262812 -0.000000122924 -466.267070509729 -0.000000246917 -466.267070597472 -0.000000087744 -466.267070615277 -0.000000017805 -466.267070619913 -0.000000004636 -466.267070622588 -0.000000002675 -466.267070623276 -0.000000000688 -466.267070623360 -0.000000000084 -466.267070623378 -0.000000000018 -466.267070623 24 1.0239 4.606727750326e+02 -2.423881456664e+03 8.235958780428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0239 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.112366251586 -466.149986359908 -0.037620108322 -466.188869721525 -0.038883361617 -466.251071830102 -0.062202108577 -466.262237346866 -0.011165516764 -466.266908816243 -0.004671469377 -466.267308016934 -0.000399200691 -466.267408317465 -0.000100300530 -466.267462718228 -0.000054400764 -466.267487382416 -0.000024664188 -466.267504666478 -0.000017284062 -466.267509779867 -0.000005113389 -466.267496856273 0.000012923595 -466.267497525677 -0.000000669404 -466.267497773518 -0.000000247841 -466.267497907261 -0.000000133743 -466.267498183530 -0.000000276269 -466.267498287691 -0.000000104161 -466.267498305131 -0.000000017440 -466.267498309584 -0.000000004454 -466.267498312262 -0.000000002678 -466.267498312944 -0.000000000682 -466.267498313013 -0.000000000068 -466.267498313022 -0.000000000010 -466.267498313 24 1.0242 4.606575287043e+02 -2.423314862159e+03 8.233227289905e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.109999301567 -466.144283039062 -0.034283737495 -466.131971580288 0.012311458774 -466.210376513342 -0.078404933054 -466.253720049551 -0.043343536210 -466.265266327941 -0.011546278390 -466.267278301060 -0.002011973119 -466.267739357224 -0.000461056164 -466.267815774530 -0.000076417306 -466.267857304567 -0.000041530036 -466.267885245578 -0.000027941011 -466.267898953761 -0.000013708183 -466.267904202055 -0.000005248295 -466.267887832975 0.000016369081 -466.267888458090 -0.000000625115 -466.267888675034 -0.000000216945 -466.267888785714 -0.000000110680 -466.267889009961 -0.000000224247 -466.267889094983 -0.000000085022 -466.267889113294 -0.000000018311 -466.267889117959 -0.000000004665 -466.267889120332 -0.000000002372 -466.267889121027 -0.000000000696 -466.267889121137 -0.000000000110 -466.267889121150 -0.000000000013 -466.267889121 25 1.0251 4.606550552627e+02 -2.422526835251e+03 8.229388513583e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0251 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.109952252001 -466.142943722188 -0.032991470188 -466.105393206465 0.037550515723 -466.217042610798 -0.111649404333 -466.253880994202 -0.036838383404 -466.265761236681 -0.011880242479 -466.267753886803 -0.001992650122 -466.268174667080 -0.000420780277 -466.268249230340 -0.000074563260 -466.268289233254 -0.000040002914 -466.268317719347 -0.000028486093 -466.268330193335 -0.000012473988 -466.268335110380 -0.000004917045 -466.268310856799 0.000024253582 -466.268311501500 -0.000000644701 -466.268311723736 -0.000000222236 -466.268311839564 -0.000000115828 -466.268312070197 -0.000000230633 -466.268312161942 -0.000000091746 -466.268312181595 -0.000000019652 -466.268312186290 -0.000000004695 -466.268312188709 -0.000000002419 -466.268312189426 -0.000000000716 -466.268312189528 -0.000000000102 -466.268312189542 -0.000000000014 -466.268312190 25 1.0249 4.606462206680e+02 -2.422285721932e+03 8.228212145708e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0249 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.108535893866 -466.139517332163 -0.030981438297 -466.038198018475 0.101319313688 -466.216351280295 -0.178153261821 -466.252417092856 -0.036065812561 -466.265873822497 -0.013456729640 -466.268206205459 -0.002332382962 -466.268496120920 -0.000289915462 -466.268567255975 -0.000071135055 -466.268616378483 -0.000049122508 -466.268643770136 -0.000027391653 -466.268658061019 -0.000014290884 -466.268663490368 -0.000005429348 -466.268649928720 0.000013561647 -466.268650574517 -0.000000645796 -466.268650788092 -0.000000213575 -466.268650908900 -0.000000120808 -466.268651144891 -0.000000235991 -466.268651223384 -0.000000078493 -466.268651240756 -0.000000017372 -466.268651245166 -0.000000004411 -466.268651247824 -0.000000002658 -466.268651248431 -0.000000000607 -466.268651248540 -0.000000000109 -466.268651248552 -0.000000000012 -466.268651249 25 1.0257 4.606443662337e+02 -2.421611943876e+03 8.224944849475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0257 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.108338590382 -466.137440252034 -0.029101661652 -465.984950112199 0.152490139835 -466.210431176578 -0.225481064379 -466.249225573673 -0.038794397095 -466.265125881344 -0.015900307671 -466.268590048884 -0.003464167540 -466.268945461834 -0.000355412951 -466.269045012615 -0.000099550780 -466.269099200831 -0.000054188216 -466.269133638008 -0.000034437177 -466.269144002369 -0.000010364362 -466.269152886822 -0.000008884453 -466.269156213477 -0.000003326655 -466.269143905179 0.000012308297 -466.269144469239 -0.000000564059 -466.269144635154 -0.000000165916 -466.269144717240 -0.000000082086 -466.269144882723 -0.000000165483 -466.269144947172 -0.000000064449 -466.269144964241 -0.000000017069 -466.269144968157 -0.000000003916 -466.269144970179 -0.000000002021 -466.269144970624 -0.000000000445 -466.269144970668 -0.000000000044 -466.269144970669 -0.000000000001 -466.269144971 26 1.0257 4.606432036898e+02 -2.421534524695e+03 8.224511046811e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0257 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -466.107492725933 -466.135455704681 -0.027962978749 -465.938861617631 0.196594087050 -466.202565472749 -0.263703855118 -466.244420330841 -0.041854858092 -466.261212049930 -0.016791719090 -466.268834305127 -0.007622255197 -466.269286173132 -0.000451868005 -466.269448200318 -0.000162027186 -466.269504477764 -0.000056277447 -466.269554092058 -0.000049614294 -466.269564162577 -0.000010070519 -466.269573196801 -0.000009034224 -466.269577899044 -0.000004702242 -466.269561004289 0.000016894755 -466.269561618051 -0.000000613762 -466.269561799376 -0.000000181325 -466.269561902463 -0.000000103087 -466.269562063713 -0.000000161250 -466.269562165445 -0.000000101732 -466.269562186125 -0.000000020680 -466.269562190347 -0.000000004222 -466.269562192696 -0.000000002349 -466.269562193258 -0.000000000562 -466.269562193321 -0.000000000063 -466.269562193329 -0.000000000008 -466.269562193 26 1.0259 4.606379462522e+02 -2.421067974607e+03 8.222264082182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0259 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 0.000 142.485 -1.277 130.259 4.245 11.970 120.028 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 C C C C H C C H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 -0.00452 -0.04927 -0.49424 0.00802 -0.00222 0.01616 -0.06022 -0.00035 -0.00152 -0.01490 0.00385 0.00006 -0.01075 0.02355 0.19477 0.03351 0.00152 -0.04237 -0.00162 0.00006 -0.04218 -0.01411 0.00003 -0.00064 0.00450 0.02598 0.02604 0.00378 -2.53996 -27.69463 -277.80892 4.50659 -4.95189 9.08371 -33.84870 -0.78803 -3.40486 -33.30646 8.60320 0.13782 -6.04182 13.23540 109.47830 18.83772 3.39408 -23.81740 -3.62353 0.12933 -23.70955 -31.53729 0.06410 -1.42738 10.05535 58.05821 58.20747 8.44684 -0.90632 -9.88213 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