Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 (5D, 7F) def2SVP 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1444,-.0087,-.2358;1.0162,-1.2734,-.3858;.7025,.4352,1.1341;1.0504,.8114,-.9732;1.6669,-.7931,.9594;2.0242,-.3857,-1.1772;.68,-2.2986,-.5921;1.71,1.3224,.3395;.1514,.6694,2.0543;2.6636,.0877,.1742;1.9403,-1.4686,1.7766;2.589,-.6447,-2.0824;2.0417,2.3429,.572;3.7431,.1207,.362;-1.843,-.1282,-.5362;-2.5028,1.1602,-.1103;-2.4661,-1.0112,.5198;-1.8348,-.4313,-1.5836;-3.4243,.0073,.0263;-2.7163,1.908,-.881;-2.0878,1.6024,.8107;-2.0507,-.8784,1.532;-2.6553,-2.0615,.2722;-4.2533,-.2041,-.6493; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542767.1.houk_pod_xgold.q/Gau-27440.inp" -scrdir="/work/9542767.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 D-TS-BCB-cubene-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 1 0 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 (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 24 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. -10.30608 -10.30487 -10.30443 -10.30193 -10.30015 -10.30012 -10.27270 -1.07035 -1.00616 -0.83722 -0.81999 -0.81787 -0.78125 -0.68942 -0.66363 -0.64916 -0.64585 -0.61061 -0.60656 -0.59338 -0.53621 -0.53269 -0.52982 -0.52340 -0.50826 -0.50348 -0.45715 -0.44567 -0.43496 -0.41381 -0.40503 -0.36893 -0.36104 -0.35236 -0.34546 -0.32477 -0.23922 0.02021 0.12922 0.13486 0.13791 0.14950 0.15731 0.17758 0.18765 0.19050 0.20335 0.20895 0.21266 0.21842 0.22905 0.22956 0.24112 0.25943 0.26518 0.27452 0.27546 0.28426 0.29800 0.31617 0.35690 0.37418 0.38855 0.39056 0.43769 0.44729 0.45328 0.47764 0.48188 0.50098 0.51007 0.52917 0.54846 0.55166 0.56180 0.57039 0.58136 0.58943 0.60978 0.62957 0.63730 0.64455 0.65247 0.66041 0.66797 0.68015 0.69226 0.70559 0.71482 0.72162 0.72899 0.74077 0.74272 0.74978 0.75423 0.76063 0.76524 0.77505 0.77630 0.78218 0.78529 0.80319 0.81761 0.82448 0.83025 0.84310 0.86161 0.86679 0.87667 0.90129 0.91317 0.93471 0.97210 1.00795 1.04470 1.06715 1.09865 1.11761 1.12308 1.14796 1.16795 1.19349 1.20831 1.24342 1.34871 1.36229 1.46756 1.49020 1.51832 1.51988 1.55068 1.56457 1.60184 1.62297 1.63145 1.63831 1.64452 1.67489 1.69581 1.71826 1.72801 1.75104 1.75793 1.76107 1.77754 1.79173 1.79263 1.79938 1.80603 1.82158 1.83162 1.84565 1.87335 1.88659 1.88956 1.89738 1.91159 1.93075 1.94378 1.95487 1.96635 1.98754 1.99801 2.02074 2.04041 2.04888 2.06171 2.08497 2.10191 2.10955 2.11477 2.12335 2.14896 2.17943 2.18393 2.20251 2.20935 2.22035 2.25110 2.27648 2.28036 2.28634 2.29968 2.31663 2.33134 2.34148 2.34789 2.36455 2.40991 2.44309 2.46931 2.51891 2.54004 2.56538 2.56813 2.58577 2.61822 2.63353 2.64515 2.70253 2.71958 2.72430 2.73475 2.75805 2.77356 2.80265 2.82538 2.90407 2.92147 2.94467 2.95267 2.96010 2.96885 2.98746 3.01415 3.01720 3.03491 3.04754 3.07923 3.08499 3.22494 3.32983 3.56909 -10.33300 -10.32129 -10.31987 -10.31695 -10.31055 -10.30594 -10.30563 -10.30446 -10.30399 -10.29990 -10.29984 -10.26721 -1.06916 -1.01062 -0.83627 -0.82110 -0.81396 -0.78281 -0.69393 -0.66673 -0.64847 -0.64540 -0.61113 -0.60617 -0.59306 -0.53513 -0.53275 -0.52842 -0.52297 -0.51024 -0.50777 -0.45795 -0.44906 -0.43821 -0.41185 -0.39824 -0.36882 -0.36019 -0.35025 -0.34220 -0.33122 -0.22326 0.01720 0.12947 0.13263 0.13866 0.14999 0.15768 0.17738 0.18361 0.19083 0.20303 0.20895 0.21284 0.21833 0.22649 0.22903 0.24109 0.25898 0.26452 0.27370 0.27743 0.28380 0.29858 0.31485 0.35450 0.37477 0.38880 0.39090 0.44092 0.44790 0.45451 0.47760 0.48186 0.50036 0.51025 0.53179 0.54896 0.55196 0.56174 0.57338 0.58388 0.59156 0.59276 0.62894 0.63677 0.64563 0.65218 0.66222 0.66838 0.67986 0.69243 0.70625 0.71490 0.72153 0.72870 0.74077 0.74252 0.75003 0.75386 0.75995 0.76548 0.77473 0.77622 0.78248 0.78459 0.80368 0.81736 0.82447 0.83047 0.84319 0.86322 0.86723 0.87475 0.90313 0.91343 0.93410 0.97205 1.00783 1.04520 1.06381 1.10051 1.11812 1.12342 1.14810 1.16915 1.19282 1.20648 1.24419 1.34759 1.36153 1.47057 1.48968 1.51528 1.51867 1.55089 1.56493 1.60224 1.62338 1.63194 1.63821 1.64512 1.67490 1.69635 1.71922 1.72480 1.74964 1.75700 1.76041 1.77697 1.79193 1.79215 1.80074 1.80598 1.82162 1.83085 1.84537 1.87290 1.88745 1.89002 1.89565 1.91204 1.93079 1.94385 1.95486 1.96716 1.98646 1.99718 2.02002 2.04068 2.04886 2.06161 2.08392 2.10245 2.10934 2.11414 2.12153 2.15169 2.18100 2.18510 2.20140 2.20892 2.21945 2.25259 2.27661 2.28060 2.28744 2.29747 2.31730 2.33107 2.34274 2.34855 2.36367 2.41025 2.44087 2.46573 2.52093 2.53988 2.56680 2.56936 2.58463 2.62111 2.63290 2.64627 2.70348 2.71776 2.72312 2.73579 2.75877 2.77009 2.80262 2.82459 2.90646 2.92058 2.94431 2.95145 2.95948 2.96768 2.98773 3.01574 3.01916 3.03386 3.04884 3.07839 3.08515 3.22545 3.32773 3.57018 -0.8008 -1.4398 0.7873 1.8260 -67.7087 -70.3671 -71.6447 -0.2895 4.8450 1.9140 2.1982 -0.4603 -1.7379 -0.2895 4.8450 1.9140 6.4168 -4.8997 5.2316 -5.3825 -4.1538 -12.1912 -3.2495 -5.1407 3.4945 2.2980 -1834.2552 -403.3848 -329.9629 14.6253 62.8966 2.2279 4.7103 9.2199 6.8796 -369.7643 -361.8051 -126.6977 -1.1035 10.5050 -9.2910 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;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0649,-.0506,-.2445;.9405,-1.2463,-.3517;.5931,.3934,1.11;.9791,.8205,-.9755;1.5864,-.8049,.9956;1.9665,-.356,-1.127;.6571,-2.2722,-.62;1.6185,1.295,.3442;.0458,.6855,2.0158;2.6079,.0894,.2285;1.8431,-1.4831,1.8168;2.5206,-.6536,-2.0252;1.8936,2.3202,.6202;3.6855,.1379,.43;-1.5239,-.1561,-.5651;-2.4505,1.0631,-.2815;-2.4334,-1.0374,.3451;-1.6211,-.4702,-1.6173;-3.4017,.1067,.3716;-2.8055,1.6272,-1.1586;-1.9933,1.7937,.4117;-1.9678,-1.2657,1.3264;-2.7803,-1.9952,-.0804;-4.4509,.1868,.6738; 0.000000 1.565893 0.000000 1.570016 2.223970 0.000000 1.543784 2.159290 2.163558 0.000000 2.198542 1.557984 1.560625 2.626036 0.000000 2.235775 1.564103 2.729870 1.543426 2.202598 0.000000 2.365971 1.097625 3.178481 3.129733 2.372123 2.375582 0.000000 2.234123 2.720735 1.565567 1.541284 2.198854 2.238604 3.818278 0.000000 2.379736 3.183947 1.097846 3.136433 2.373908 3.827668 4.008672 2.374726 0.000000 2.717954 2.213847 2.220134 2.153372 1.559429 1.564324 3.178525 1.563859 3.180290 0.000000 3.153028 2.360776 2.362886 3.721597 1.095565 3.154613 2.822686 3.152302 2.823606 2.362338 0.000000 3.196752 2.376659 3.826356 2.377208 3.165550 1.096492 2.840232 3.197603 4.924152 2.374569 3.988461 0.000000 3.194412 3.817454 2.375660 2.373088 3.162475 3.196882 4.915004 1.096727 2.834468 2.374835 3.987385 4.029213 0.000000 3.815252 3.172123 3.176562 3.125065 2.369606 2.371356 4.010326 2.370342 4.007722 1.097357 2.818737 2.830471 2.830040 0.000000 1.497473 2.703168 2.754926 2.717924 3.539826 3.540940 3.039331 3.578715 3.135800 4.214439 4.332544 4.328616 4.383616 5.311699 0.000000 2.633029 4.103323 3.412992 3.507545 4.627840 4.715804 4.571236 4.123407 3.413462 5.176457 5.414904 5.540718 4.611387 6.246030 1.557428 0.000000 2.632697 3.451414 3.433946 4.103804 4.078701 4.689396 3.465163 4.675292 3.450513 5.167015 4.544552 5.505230 5.483802 6.231326 1.559640 2.192043 0.000000 2.117119 2.960742 3.617541 2.973024 4.150573 3.622766 3.071216 4.178314 4.160909 4.648061 4.981955 4.165815 5.014518 5.720263 1.102296 2.196099 2.198291 0.000000 3.396805 4.605234 4.072548 4.638486 5.108913 5.592599 4.807931 5.159002 3.863078 6.011300 5.667775 6.433967 5.744678 7.087472 2.114878 1.498639 1.499087 2.731051 0.000000 3.340915 4.789688 4.268441 3.874003 5.463017 5.167855 5.242682 4.684119 4.369591 5.796033 6.335361 5.858437 5.072099 6.846545 2.274905 1.101587 3.082182 2.451976 2.238026 0.000000 2.747832 4.293164 3.022851 3.421460 4.461742 4.761146 4.961896 3.646672 2.821121 4.910052 5.237275 5.683540 3.927900 5.915228 2.230746 1.106090 2.865877 3.062685 2.197988 1.775743 0.000000 2.750497 3.357779 3.059044 4.282009 3.599191 4.724994 3.419335 4.514869 2.887420 4.896851 3.848500 5.635029 5.316761 5.893528 2.237439 2.870816 1.109856 3.068913 2.202498 3.904581 3.193281 0.000000 3.343862 3.805084 4.301414 4.781468 4.652158 5.129738 3.490521 5.509557 4.423445 5.785645 5.023711 5.803564 6.399871 6.827679 2.279390 3.082514 1.103924 2.455857 2.237879 3.779490 3.900865 1.780823 0.000000 4.487378 5.672087 5.067024 5.710255 6.126626 6.687350 5.814848 6.178573 4.719070 7.073498 6.611289 7.522819 6.693798 8.140180 3.196904 2.383715 2.382660 3.699778 1.094824 2.853027 2.948012 2.949766 2.849664 0.000000 2.5935649 0.7392433 0.7109783 Grimme-D2 -0.0165162750 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= 240 240 240 240 240 MxSgAt= 24 MxSgA2= 24. 0 forward 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1444,-.0087,-.2358;1.0162,-1.2734,-.3858;.7025,.4352,1.1341;1.0504,.8114,-.9732;1.6669,-.7931,.9594;2.0242,-.3857,-1.1772;.68,-2.2986,-.5921;1.71,1.3224,.3395;.1514,.6694,2.0543;2.6636,.0877,.1742;1.9403,-1.4686,1.7766;2.589,-.6447,-2.0824;2.0417,2.3429,.572;3.7431,.1207,.362;-1.843,-.1282,-.5362;-2.5028,1.1602,-.1103;-2.4661,-1.0112,.5198;-1.8348,-.4313,-1.5836;-3.4243,.0073,.0263;-2.7163,1.908,-.881;-2.0878,1.6024,.8107;-2.0507,-.8784,1.532;-2.6553,-2.0615,.2722;-4.2533,-.2041,-.6493; 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;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1444,-.0087,-.2358;1.0161,-1.2734,-.3858;.7025,.4352,1.1341;1.0504,.8114,-.9732;1.6669,-.7931,.9594;2.0242,-.3857,-1.1772;.68,-2.2986,-.5921;1.71,1.3224,.3395;.1514,.6694,2.0544;2.6636,.0877,.1743;1.9403,-1.4686,1.7766;2.5889,-.6447,-2.0824;2.0417,2.3429,.572;3.7431,.1207,.362;-1.843,-.1282,-.5362;-2.5028,1.1602,-.1103;-2.4661,-1.0112,.5198;-1.8348,-.4313,-1.5836;-3.4243,.0073,.0263;-2.7163,1.908,-.881;-2.0878,1.6024,.8107;-2.0507,-.8784,1.532;-2.6554,-2.0615,.2722;-4.2533,-.2041,-.6493; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0165139929 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.142,-.0123,-.2247;.9883,-1.2851,-.3784;.674,.4299,1.1472;1.0192,.8006,-.961;1.6376,-.8005,.968;1.9952,-.3966,-1.1676;.6503,-2.311,-.5779;1.6805,1.3147,.3518;.1224,.6567,2.0687;2.6337,.0793,.1838;1.9067,-1.4769,1.7853;2.5599,-.652,-2.0744;2.0132,2.3362,.5805;3.7127,.1115,.3726;-1.9067,-.1389,-.5301;-2.5295,1.1559,-.0962;-2.493,-1.0213,.5357;-1.8512,-.4403,-1.5754;-3.4393,-.004,.0264;-2.7458,1.8997,-.8699;-2.1111,1.5986,.8227;-2.0744,-.8898,1.5463;-2.6857,-2.0699,.2838;-4.2817,-.2113,-.6339; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0165096758 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1665,-.0087,-.2227;.9892,-1.2887,-.3809;.6743,.433,1.1507;1.0189,.7997,-.9597;1.6368,-.7994,.9666;1.9949,-.399,-1.1687;.6477,-2.314,-.5747;1.6798,1.3161,.3542;.1198,.6533,2.0715;2.6321,.0796,.1831;1.9022,-1.4766,1.784;2.5594,-.6509,-2.0767;2.0131,2.3383,.5791;3.7105,.1108,.3728;-1.9435,-.1415,-.5353;-2.5273,1.1608,-.0921;-2.4913,-1.0233,.542;-1.8387,-.4408,-1.5771;-3.4286,-.007,.0161;-2.7462,1.9007,-.8684;-2.107,1.6027,.8258;-2.0707,-.8915,1.5515;-2.6871,-2.0703,.2864;-4.2868,-.2091,-.6247; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0164908157 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1796,-.0104,-.2181;.9919,-1.2913,-.3813;.6769,.4345,1.1537;1.0279,.8039,-.962;1.6375,-.7996,.967;1.9973,-.4005,-1.1709;.6428,-2.3139,-.5738;1.682,1.3191,.3561;.1136,.6519,2.0698;2.6314,.08,.1825;1.9033,-1.4766,1.7842;2.5623,-.6508,-2.0785;2.0158,2.341,.5795;3.7095,.1102,.3726;-1.9826,-.1454,-.5449;-2.5255,1.1662,-.0873;-2.4898,-1.0257,.5494;-1.8257,-.4424,-1.5814;-3.4243,-.0103,.0052;-2.7456,1.9054,-.8639;-2.1022,1.6035,.8314;-2.0659,-.8895,1.5572;-2.6878,-2.0721,.2939;-4.3112,-.2028,-.5993; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0164621463 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1964,-.0078,-.2174;.9961,-1.2935,-.3823;.6806,.4368,1.1564;1.0344,.8038,-.9601;1.6398,-.7994,.9674;2.0011,-.4027,-1.1722;.6413,-2.3134,-.5748;1.6854,1.3216,.359;.1112,.6532,2.0681;2.6322,.0804,.1823;1.9083,-1.4758,1.7844;2.5676,-.6515,-2.0791;2.0208,2.343,.5813;3.7103,.1102,.3721;-2.0206,-.1502,-.558;-2.5257,1.1683,-.0827;-2.4902,-1.0254,.555;-1.8243,-.4439,-1.5856;-3.4267,-.0128,-.0023;-2.7463,1.9115,-.8553;-2.0965,1.595,.8373;-2.0602,-.8794,1.5582;-2.6889,-2.0731,.3054;-4.3412,-.1948,-.5682; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0164223305 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2064,-.0075,-.2156;1.0016,-1.2944,-.3827;.6857,.4387,1.1581;1.0449,.8056,-.9597;1.6436,-.7991,.9681;2.0073,-.4042,-1.173;.6418,-2.3129,-.574;1.6912,1.3241,.3617;.111,.653,2.0672;2.6354,.0806,.1828;1.9128,-1.4752,1.7849;2.5752,-.6515,-2.0796;2.0283,2.3452,.5831;3.7132,.1097,.3728;-2.0533,-.156,-.5741;-2.5288,1.167,-.0794;-2.4935,-1.0232,.5578;-1.8187,-.4471,-1.5958;-3.4373,-.014,-.0046;-2.7515,1.9202,-.8419;-2.086,1.5792,.8417;-2.0501,-.8636,1.554;-2.6948,-2.074,.323;-4.3839,-.183,-.5222; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0163522473 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2177,-.0053,-.2163;1.0081,-1.2946,-.3834;.692,.4408,1.1593;1.0542,.8051,-.957;1.6487,-.7985,.9685;2.0146,-.4054,-1.1728;.6482,-2.312,-.5762;1.6984,1.3254,.3643;.1172,.6569,2.067;2.6408,.0806,.1837;1.9194,-1.4742,1.7853;2.5838,-.6525,-2.0782;2.0367,2.3457,.5859;3.7187,.1094,.3737;-2.0878,-.1614,-.5889;-2.5346,1.1644,-.0769;-2.4991,-1.0204,.5591;-1.8451,-.4501,-1.6041;-3.4492,-.0142,-.0033;-2.7599,1.9249,-.8313;-2.0803,1.5623,.8435;-2.0442,-.8482,1.5469;-2.7022,-2.0731,.3353;-4.4022,-.1771,-.4995; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0162888051 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2209,-.0045,-.2162;1.0149,-1.294,-.3835;.6986,.4423,1.1598;1.0644,.8056,-.9555;1.6539,-.7978,.969;2.0231,-.4058,-1.1722;.6535,-2.3117,-.5751;1.7064,1.3267,.3664;.1223,.6571,2.0676;2.6472,.0804,.1855;1.9232,-1.4738,1.7858;2.5944,-.6516,-2.0769;2.0474,2.3467,.5872;3.7249,.1082,.3764;-2.1085,-.1664,-.6036;-2.5423,1.1597,-.0777;-2.5066,-1.0176,.5566;-1.8559,-.4553,-1.6199;-3.4652,-.0134,.0019;-2.7744,1.9321,-.8182;-2.0685,1.5434,.8403;-2.0327,-.8336,1.5346;-2.7164,-2.0732,.3519;-4.4609,-.1607,-.4361; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0162055994 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.231,-.0028,-.2168;1.0217,-1.2933,-.3842;.7052,.4442,1.16;1.0736,.8047,-.9527;1.6593,-.797,.9692;2.0314,-.4062,-1.1714;.6616,-2.3108,-.5762;1.7145,1.3276,.3683;.1295,.6596,2.0675;2.6541,.0801,.1871;1.9267,-1.4735,1.7863;2.6035,-.6511,-2.0754;2.0562,2.347,.5884;3.7315,.1076,.3786;-2.1433,-.1708,-.6152;-2.5501,1.1583,-.0778;-2.5139,-1.017,.5563;-1.8817,-.4592,-1.6307;-3.4771,-.0123,.0082;-2.7878,1.9323,-.8144;-2.0644,1.5362,.8349;-2.0278,-.8298,1.5265;-2.7284,-2.0722,.3561;-4.4572,-.1591,-.4291; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0161045843 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2343,-.0018,-.2182;1.0293,-1.2923,-.3844;.7124,.4458,1.1601;1.0836,.8048,-.9509;1.6654,-.7965,.97;2.0406,-.4061,-1.1699;.6718,-2.3101,-.5787;1.7235,1.328,.37;.1386,.6642,2.0679;2.6619,.0797,.1895;1.9332,-1.4728,1.7872;2.6163,-.6511,-2.0719;2.0686,2.3463,.5912;3.7396,.1062,.3819;-2.163,-.1748,-.6267;-2.5608,1.1549,-.0805;-2.5239,-1.0163,.5529;-1.9436,-.4641,-1.6418;-3.4907,-.0107,.0164;-2.8086,1.9332,-.8094;-2.0585,1.5261,.8255;-2.0209,-.8256,1.5133;-2.7469,-2.0715,.362;-4.5007,-.1475,-.3831; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0160279611 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2425,0,-.2183;1.0367,-1.2916,-.3851;.7195,.4475,1.1602;1.0936,.8039,-.9483;1.671,-.7956,.9701;2.0499,-.4064,-1.1692;.6767,-2.3093,-.5776;1.7322,1.3291,.3717;.1427,.6635,2.0672;2.6693,.0793,.1914;1.9345,-1.473,1.7876;2.6244,-.65,-2.0719;2.0763,2.3477,.5912;3.7462,.1053,.3846;-2.1926,-.1784,-.6363;-2.5702,1.1534,-.084;-2.5323,-1.0174,.5498;-1.947,-.4698,-1.66;-3.5071,-.0085,.0273;-2.823,1.9334,-.8093;-2.0533,1.5237,.8152;-2.015,-.8286,1.5037;-2.76,-2.0725,.3635;-4.5133,-.1422,-.3604; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0159219886 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.249,.001,-.2196;1.0443,-1.2905,-.3853;.7266,.449,1.16;1.1043,.8042,-.9468;1.6771,-.7951,.9708;2.0594,-.4063,-1.1679;.685,-2.3078,-.5786;1.7415,1.3296,.3734;.1496,.6657,2.0663;2.6776,.0788,.1938;1.9392,-1.4729,1.7886;2.6359,-.6495,-2.0696;2.0871,2.3478,.5928;3.7546,.1038,.3883;-2.2194,-.182,-.6457;-2.5819,1.1523,-.087;-2.5431,-1.0187,.5473;-2.0003,-.473,-1.666;-3.5179,-.0071,.035;-2.8436,1.9323,-.8092;-2.0507,1.5208,.8036;-2.0109,-.8315,1.4926;-2.7783,-2.0727,.3641;-4.5404,-.1338,-.3255; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0150396357 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3099,.0141,-.2363;1.1141,-1.282,-.3929;.7861,.4616,1.1522;1.1997,.8025,-.9353;1.7265,-.7912,.9744;2.1498,-.4072,-1.1563;.7569,-2.2982,-.5943;1.8214,1.3335,.3857;.1997,.6847,2.0511;2.7478,.073,.2172;1.9691,-1.4724,1.7953;2.7417,-.6484,-2.048;2.1759,2.3478,.607;3.8217,.09,.427;-2.434,-.2045,-.7047;-2.6921,1.1393,-.116;-2.6373,-1.0281,.521;-2.3182,-.5051,-1.7435;-3.6425,.0066,.1188;-3.0168,1.9269,-.8043;-2.0607,1.4948,.7076;-2.0049,-.8514,1.3995;-2.9194,-2.0764,.375;-4.6968,-.093,-.122; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0149615931 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.316,.0157,-.2395;1.1222,-1.2806,-.3938;.7922,.4628,1.1507;1.2119,.803,-.9347;1.7315,-.7909,.9748;2.161,-.4071,-1.1546;.7643,-2.2968,-.5955;1.8309,1.3337,.3871;.2043,.6858,2.0488;2.7562,.072,.2207;1.9702,-1.4727,1.7962;2.7541,-.6481,-2.0454;2.1858,2.3477,.6085;3.8294,.0876,.4329;-2.4577,-.2075,-.7132;-2.7068,1.139,-.1186;-2.6497,-1.0298,.5195;-2.3532,-.5084,-1.7525;-3.6552,.0078,.129;-3.0386,1.9247,-.805;-2.0544,1.4947,.6967;-1.9931,-.8538,1.39;-2.937,-2.0769,.3754;-4.7194,-.0884,-.0932; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148375004 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.324,.0179,-.2426;1.1307,-1.2793,-.3955;.7993,.4644,1.1484;1.2247,.8031,-.9346;1.737,-.7907,.975;2.1729,-.4074,-1.1531;.773,-2.295,-.599;1.8413,1.3338,.388;.21,.6891,2.0451;2.7652,.0706,.2239;1.9727,-1.473,1.7969;2.7681,-.6491,-2.0423;2.1969,2.3472,.6106;3.838,.0849,.4389;-2.4806,-.2086,-.7138;-2.7227,1.1372,-.121;-2.6627,-1.0306,.517;-2.3899,-.5108,-1.7551;-3.6713,.008,.1356;-3.06,1.9252,-.8032;-2.069,1.4916,.6886;-2.0069,-.8554,1.3818;-2.9526,-2.0782,.378;-4.7306,-.088,-.0842; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147466461 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3331,.0203,-.2463;1.1389,-1.2782,-.3972;.8056,.4663,1.1467;1.2375,.8031,-.9337;1.7416,-.7903,.9751;2.1846,-.4079,-1.1518;.7797,-2.2934,-.6012;1.8511,1.3343,.3896;.2135,.6908,2.0417;2.7731,.0694,.2273;1.9735,-1.4732,1.7974;2.7817,-.6492,-2.0397;2.2078,2.3473,.6121;3.8452,.0821,.445;-2.5061,-.2112,-.7206;-2.7377,1.1362,-.1227;-2.6747,-1.0315,.5161;-2.4215,-.5136,-1.761;-3.6855,.0084,.144;-3.0795,1.9238,-.8023;-2.0718,1.4894,.6798;-2.0046,-.8561,1.3733;-2.967,-2.0783,.3798;-4.7532,-.0849,-.0587; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0165193497 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0903,-.0223,-.2268;.9874,-1.2787,-.373;.6744,.4235,1.1411;1.0251,.8051,-.9652;1.6396,-.8028,.971;1.9967,-.3918,-1.1665;.6531,-2.3032,-.586;1.6829,1.3131,.3474;.1237,.665,2.0602;2.6369,.079,.185;1.9173,-1.4773,1.7881;2.5614,-.6545,-2.0701;2.0136,2.3326,.5837;3.7169,.1129,.3717;-1.8359,-.1346,-.5221;-2.5327,1.1475,-.1041;-2.4957,-1.0182,.5242;-1.875,-.4394,-1.5716;-3.4658,.0014,.0464;-2.7433,1.8992,-.8719;-2.1211,1.5891,.8189;-2.0835,-.8841,1.5378;-2.6816,-2.0702,.2809;-4.2815,-.2139,-.6445; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0165258008 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0657,-.0267,-.2283;.9867,-1.2759,-.3707;.6743,.4207,1.1383;1.0273,.8068,-.9668;1.6404,-.8037,.9722;1.9973,-.3897,-1.1659;.6548,-2.2997,-.5896;1.6839,1.3122,.3455;.1246,.6689,2.0563;2.6384,.0789,.1855;1.9212,-1.4775,1.7892;2.5614,-.6558,-2.0683;2.0129,2.3309,.585;3.7188,.1134,.3713;-1.7997,-.1324,-.518;-2.5338,1.1428,-.1081;-2.4966,-1.0163,.5182;-1.8832,-.4382,-1.5677;-3.4799,.0042,.0567;-2.7415,1.8988,-.873;-2.127,1.5844,.8172;-2.0889,-.8813,1.5338;-2.6792,-2.0702,.2794;-4.2821,-.215,-.649; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0165681039 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0036,-.0369,-.2347;.9811,-1.2667,-.3648;.6708,.4124,1.1283;1.0281,.8101,-.9708;1.6415,-.8053,.9744;1.9973,-.3826,-1.1618;.6653,-2.2918,-.5993;1.6856,1.307,.339;.1311,.6798,2.0468;2.6441,.0784,.1874;1.9256,-1.4782,1.7911;2.5548,-.66,-2.0644;2.0044,2.3263,.5882;3.725,.1134,.3725;-1.6898,-.126,-.5016;-2.5337,1.1245,-.1203;-2.4968,-1.007,.4977;-1.8672,-.4307,-1.5445;-3.5204,.0126,.0874;-2.733,1.893,-.8777;-2.1508,1.5752,.8116;-2.1114,-.8774,1.5239;-2.6694,-2.0672,.2714;-4.2886,-.2167,-.6555; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0165926132 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0247,-.0394,-.2366;.9776,-1.263,-.363;.6685,.4092,1.1238;1.0259,.8107,-.9721;1.6413,-.8056,.9747;1.9963,-.3798,-1.1595;.6707,-2.2898,-.6026;1.6853,1.3042,.3364;.1345,.6834,2.0439;2.6465,.0781,.1883;1.9243,-1.4789,1.7915;2.5497,-.6616,-2.0633;1.9988,2.3244,.5889;3.7274,.1131,.3735;-1.6535,-.1235,-.4942;-2.532,1.1166,-.1245;-2.4955,-1.0024,.4898;-1.846,-.4277,-1.5351;-3.5319,.0153,.0973;-2.7286,1.8879,-.8807;-2.1608,1.5744,.8092;-2.121,-.8783,1.5212;-2.665,-2.0643,.2658;-4.2941,-.2158,-.6525; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0167258611 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0575,-.0413,-.2294;.9594,-1.249,-.3577;.657,.3991,1.1076;1.0068,.8124,-.9775;1.6357,-.8068,.9751;1.9831,-.369,-1.1495;.6801,-2.2786,-.6165;1.6774,1.2913,.3251;.1402,.696,2.0297;2.6529,.076,.1921;1.9019,-1.4853,1.7932;2.5149,-.6688,-2.0603;1.9647,2.3158,.5898;3.7341,.1118,.3764;-1.5612,-.116,-.4647;-2.5149,1.0877,-.1424;-2.481,-.9873,.459;-1.7306,-.4197,-1.5087;-3.552,.0238,.1261;-2.6979,1.8474,-.9153;-2.191,1.5874,.7887;-2.1512,-.9015,1.5106;-2.6378,-2.0479,.2151;-4.359,-.195,-.5806; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0167788135 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0571,-.0394,-.2208;.952,-1.2457,-.3553;.6547,.3983,1.1082;.998,.8143,-.9782;1.632,-.8081,.9767;1.9743,-.3665,-1.1482;.6663,-2.2724,-.6175;1.6724,1.2895,.3227;.1361,.6971,2.0286;2.6499,.0752,.1921;1.8942,-1.4884,1.7943;2.5021,-.6699,-2.0601;1.9575,2.314,.5893;3.7313,.1119,.3736;-1.5455,-.1163,-.4607;-2.5038,1.082,-.1544;-2.4722,-.9895,.4464;-1.7121,-.4213,-1.5093;-3.5452,.0276,.1373;-2.6887,1.8283,-.9402;-2.18,1.6038,.7649;-2.1422,-.9287,1.5001;-2.6332,-2.0457,.1851;-4.4051,-.1752,-.5129; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0168126305 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0536,-.0373,-.2146;.9467,-1.244,-.353;.6539,.3994,1.1124;.9918,.8157,-.9767;1.6293,-.8088,.9785;1.9663,-.3661,-1.1491;.6544,-2.2683,-.6182;1.6687,1.2896,.3231;.1357,.7017,2.0319;2.6449,.0746,.1903;1.8948,-1.4898,1.7945;2.4927,-.6717,-2.0607;1.9552,2.3134,.5903;3.7271,.1119,.3679;-1.5425,-.1173,-.459;-2.4951,1.0795,-.1678;-2.4657,-.9953,.4346;-1.671,-.4219,-1.507;-3.5344,.0317,.1489;-2.6811,1.8081,-.9708;-2.1743,1.6253,.7398;-2.1386,-.9613,1.4915;-2.63,-2.0455,.1494;-4.4518,-.1509,-.4316; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0168331976 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0608,-.0361,-.2105;.9412,-1.2434,-.3499;.6525,.4005,1.1177;.9868,.8181,-.9749;1.6276,-.8084,.9798;1.9606,-.3655,-1.1489;.6398,-2.2671,-.6082;1.6671,1.2904,.3246;.135,.696,2.0402;2.641,.0745,.1893;1.8954,-1.4896,1.7948;2.4881,-.6687,-2.0614;1.9609,2.3136,.5892;3.7231,.1111,.3643;-1.5262,-.1205,-.4667;-2.4891,1.0778,-.18;-2.4616,-1.0011,.4244;-1.703,-.4282,-1.5199;-3.5256,.0367,.1643;-2.6903,1.7954,-.9895;-2.1452,1.6415,.708;-2.1127,-.9921,1.4749;-2.644,-2.0457,.1286;-4.4721,-.1305,-.3634; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0168488951 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0505,-.0353,-.2093;.9404,-1.2426,-.348;.6518,.4014,1.1204;.9855,.8185,-.9724;1.6267,-.8081,.9813;1.9571,-.3657,-1.1493;.6357,-2.2649,-.6069;1.6652,1.291,.3264;.1362,.6998,2.0428;2.6386,.0744,.1888;1.8961,-1.4893,1.7961;2.4816,-.6694,-2.0623;1.9589,2.3134,.5917;3.7216,.1112,.3614;-1.541,-.1222,-.4705;-2.485,1.0767,-.1897;-2.4583,-1.0056,.4164;-1.6561,-.4282,-1.5176;-3.5174,.0405,.1757;-2.6909,1.773,-1.0179;-2.1382,1.6623,.6828;-2.1068,-1.024,1.4658;-2.6469,-2.0422,.0932;-4.5086,-.1055,-.2798; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0168530913 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.062,-.0349,-.2061;.9367,-1.2419,-.3463;.6509,.402,1.1228;.9815,.8192,-.9702;1.6252,-.8077,.9822;1.953,-.3653,-1.149;.6352,-2.2654,-.607;1.664,1.2911,.3276;.135,.7025,2.0445;2.6362,.0745,.1878;1.8977,-1.4886,1.796;2.4779,-.67,-2.0624;1.9582,2.3138,.5935;3.7191,.1108,.3595;-1.5207,-.1237,-.4736;-2.4829,1.0749,-.2016;-2.4575,-1.0106,.4062;-1.6448,-.4315,-1.527;-3.5091,.0454,.1906;-2.7,1.758,-1.0377;-2.1357,1.6812,.6587;-2.1043,-1.0526,1.456;-2.6569,-2.0405,.0693;-4.5267,-.0826,-.2021; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0168524532 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0497,-.0341,-.2032;.9364,-1.2423,-.3441;.6501,.4031,1.1267;.9806,.8213,-.9691;1.625,-.8075,.9843;1.9502,-.3651,-1.1483;.6321,-2.2642,-.6041;1.6625,1.2918,.3298;.134,.7027,2.0479;2.6347,.0746,.1885;1.8961,-1.4891,1.798;2.4725,-.6697,-2.0626;1.9562,2.3143,.5951;3.718,.1107,.3588;-1.5336,-.1271,-.4839;-2.4793,1.0742,-.2139;-2.4545,-1.0165,.3962;-1.6579,-.4351,-1.5356;-3.5049,.0513,.2097;-2.7091,1.7394,-1.0617;-2.1187,1.698,.6263;-2.0882,-1.0836,1.4388;-2.6685,-2.0377,.0405;-4.5366,-.0596,-.1253; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0168537522 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0656,-.0356,-.2068;.9354,-1.2408,-.3425;.6479,.4022,1.1264;.9795,.8202,-.9663;1.6234,-.8068,.9852;1.9501,-.364,-1.1474;.6307,-2.2637,-.5997;1.6613,1.2921,.3307;.1339,.7,2.0501;2.6336,.0753,.1896;1.8958,-1.4876,1.7993;2.4754,-.6674,-2.0605;1.9574,2.314,.5965;3.7167,.1122,.3605;-1.5222,-.1286,-.488;-2.4801,1.0726,-.2196;-2.4557,-1.018,.391;-1.6339,-.437,-1.5406;-3.4887,.0537,.2156;-2.722,1.7271,-1.0713;-2.1065,1.709,.6042;-2.0767,-1.1034,1.4268;-2.6822,-2.0326,.0271;-4.577,-.0288,-.0197; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0168744276 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0575,-.035,-.2042;.9342,-1.2413,-.3422;.6458,.4025,1.1278;.9786,.8212,-.9662;1.6222,-.8063,.986;1.9492,-.3639,-1.1464;.6287,-2.2639,-.5984;1.6595,1.2924,.3324;.13,.6992,2.0504;2.6318,.076,.1908;1.8956,-1.4864,1.8001;2.4761,-.666,-2.059;1.9558,2.3141,.5986;3.7147,.1137,.3622;-1.5256,-.1307,-.4932;-2.4762,1.0719,-.233;-2.4526,-1.0243,.3802;-1.6254,-.4395,-1.5465;-3.4928,.061,.2399;-2.7338,1.7082,-1.0976;-2.0967,1.7357,.5732;-2.0673,-1.1415,1.416;-2.6956,-2.031,-.0035;-4.5429,-.0138,.028; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0168469299 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0565,-.0347,-.2031;.9337,-1.2414,-.3414;.6445,.403,1.1292;.9768,.822,-.9657;1.6211,-.8062,.9872;1.9477,-.3637,-1.1452;.6319,-2.2646,-.6022;1.6576,1.2923,.3337;.1262,.7023,2.0495;2.6308,.0764,.192;1.8928,-1.4873,1.8012;2.4726,-.6675,-2.0586;1.9493,2.3152,.6006;3.7138,.1137,.3649;-1.5242,-.1327,-.4996;-2.4778,1.0706,-.2387;-2.4547,-1.0261,.3753;-1.6277,-.4424,-1.5546;-3.4756,.0631,.2452;-2.7408,1.6901,-1.1126;-2.0975,1.745,.5512;-2.068,-1.1602,1.4032;-2.7031,-2.024,-.0247;-4.5877,.0197,.1422; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0168793994 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0659,-.0372,-.2078;.935,-1.2406,-.3408;.6401,.4018,1.1279;.9779,.8205,-.9634;1.6186,-.8056,.9887;1.9497,-.3622,-1.1436;.6331,-2.2637,-.6004;1.6548,1.2931,.3352;.1227,.7006,2.0495;2.6293,.0778,.1955;1.8901,-1.4866,1.8028;2.4767,-.6652,-2.0559;1.9475,2.3158,.6019;3.7121,.116,.3684;-1.5238,-.1357,-.5088;-2.4722,1.0688,-.2495;-2.4494,-1.0293,.3661;-1.6216,-.4453,-1.5618;-3.4747,.0709,.2695;-2.7502,1.6809,-1.1224;-2.0785,1.7529,.5262;-2.0492,-1.1779,1.3875;-2.7138,-2.0211,-.0358;-4.562,.0372,.1991; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0168898153 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0583,-.0373,-.2088;.933,-1.2416,-.3408;.6347,.4013,1.1287;.9748,.8231,-.9663;1.6151,-.8055,.9901;1.9485,-.3617,-1.1413;.6331,-2.2655,-.599;1.6501,1.2926,.3369;.1149,.6967,2.0491;2.6262,.0788,.1983;1.8843,-1.4862,1.8052;2.4781,-.6637,-2.0524;1.9407,2.3157,.6046;3.7084,.1181,.3751;-1.5228,-.1388,-.5176;-2.4747,1.0691,-.2556;-2.4529,-1.0326,.3627;-1.6144,-.4496,-1.572;-3.4522,.0748,.2803;-2.7704,1.6638,-1.1381;-2.065,1.7731,.4988;-2.0368,-1.2076,1.3773;-2.736,-2.0156,-.055;-4.5539,.0666,.2958; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0169055151 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0647,-.0397,-.2135;.9358,-1.2413,-.342;.6305,.4009,1.1261;.9782,.8204,-.9633;1.612,-.8048,.991;1.9523,-.3609,-1.1398;.6376,-2.2648,-.6046;1.6473,1.294,.3387;.1062,.6987,2.0435;2.6247,.0806,.2025;1.8807,-1.4851,1.8065;2.4841,-.6634,-2.0493;1.9357,2.3171,.6076;3.7064,.1212,.3811;-1.5245,-.1425,-.5277;-2.4663,1.064,-.2659;-2.445,-1.0329,.3522;-1.6146,-.4535,-1.5815;-3.4591,.0827,.3052;-2.77,1.6598,-1.1399;-2.0595,1.7645,.4846;-2.0315,-1.207,1.3622;-2.7358,-2.0128,-.057;-4.5532,.0904,.373; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0169378221 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0668,-.0416,-.2191;.9355,-1.2421,-.3429;.6234,.3993,1.1242;.9758,.8211,-.9658;1.6075,-.8049,.9922;1.9537,-.3597,-1.1372;.641,-2.2667,-.6059;1.6421,1.2936,.3399;.0943,.6956,2.0399;2.6217,.0819,.207;1.8736,-1.4847,1.8091;2.4917,-.6601,-2.0442;1.9283,2.3174,.6104;3.7026,.1244,.3912;-1.5235,-.1444,-.534;-2.4695,1.0671,-.2679;-2.4484,-1.036,.3536;-1.6106,-.457,-1.5885;-3.433,.0858,.3126;-2.7857,1.6426,-1.1586;-2.0369,1.7891,.4585;-2.0098,-1.2375,1.3548;-2.7529,-2.0084,-.0782;-4.5201,.1148,.4501; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0169656795 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0634,-.0437,-.2246;.9365,-1.2433,-.3449;.6151,.3978,1.1211;.9771,.8217,-.9685;1.6018,-.8048,.9934;1.9566,-.3587,-1.1342;.6444,-2.2681,-.608;1.6353,1.2941,.3414;.0827,.6917,2.0348;2.6177,.0841,.2129;1.8656,-1.4845,1.8112;2.4972,-.6587,-2.0396;1.9184,2.318,.6132;3.6979,.1275,.4008;-1.524,-.1486,-.5453;-2.4608,1.0638,-.2763;-2.4411,-1.0366,.3467;-1.6125,-.461,-1.5987;-3.4309,.0934,.3357;-2.7929,1.6398,-1.155;-2.029,1.7852,.4431;-2.0019,-1.2423,1.3426;-2.7617,-2.004,-.0746;-4.508,.1388,.5289; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0170169363 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0708,-.0479,-.2349;.9386,-1.2441,-.3487;.604,.3958,1.1153;.9784,.8186,-.9685;1.5937,-.8044,.9938;1.9617,-.3573,-1.1315;.6499,-2.2698,-.6147;1.6273,1.2951,.3432;.0646,.6887,2.0259;2.613,.0867,.2203;1.8546,-1.4834,1.8131;2.5091,-.6551,-2.0335;1.9076,2.3196,.6165;3.6919,.1328,.4142;-1.5254,-.152,-.5546;-2.4561,1.0652,-.278;-2.4356,-1.0371,.348;-1.6171,-.466,-1.6073;-3.4111,.0989,.3504;-2.801,1.6296,-1.1633;-2.0078,1.7974,.4252;-1.9819,-1.2549,1.336;-2.7689,-1.9993,-.0802;-4.4745,.1611,.5975; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0170589592 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= 240 240 240 240 240 MxSgAt= 24 MxSgA2= 24. 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0649,-.0506,-.2445;.9405,-1.2463,-.3517;.5931,.3934,1.11;.9791,.8205,-.9755;1.5864,-.8049,.9956;1.9665,-.356,-1.127;.6571,-2.2722,-.62;1.6185,1.295,.3442;.0458,.6855,2.0158;2.6079,.0894,.2285;1.8431,-1.4831,1.8168;2.5206,-.6536,-2.0252;1.8936,2.3202,.6202;3.6855,.1379,.43;-1.5239,-.1561,-.5651;-2.4505,1.0631,-.2815;-2.4334,-1.0374,.3451;-1.6211,-.4702,-1.6173;-3.4017,.1067,.3716;-2.8055,1.6272,-1.1586;-1.9933,1.7937,.4117;-1.9678,-1.2657,1.3264;-2.7803,-1.9952,-.0804;-4.4509,.1868,.6738; 1 open 1 0 1 -463.512432814486 -463.552592274688 -0.040159460202 -463.605835966062 -0.053243691373 -463.610235485639 -0.004399519577 -463.612214390682 -0.001978905043 -463.613012037925 -0.000797647243 -463.613569431270 -0.000557393345 -463.613864980342 -0.000295549072 -463.614122069741 -0.000257089399 -463.614236739738 -0.000114669997 -463.614262244206 -0.000025504468 -463.614277278884 -0.000015034678 -463.614279864093 -0.000002585209 -463.614280943399 -0.000001079306 -463.614277505599 0.000003437800 -463.614279634251 -0.000002128652 -463.614279656105 -0.000000021854 -463.614279664191 -0.000000008087 -463.614279667289 -0.000000003098 -463.614279668691 -0.000000001402 -463.614279670086 -0.000000001396 -463.614279670823 -0.000000000737 -463.614279671371 -0.000000000548 -463.614279671910 -0.000000000540 -463.614279672415 -0.000000000504 -463.614279672673 -0.000000000258 -463.614279672699 -0.000000000026 -463.614279672696 0.000000000003 -463.614279673 28 0.2984 4.582462493818e+02 -2.416024710378e+03 8.220382939343e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 0.2984 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958117. 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= 26106 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 2.08D-14 1.33D-09 XBig12= 2.67D-01 1.60D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.08D-14 1.33D-09 XBig12= 3.30D-02 7.22D-02. 69 vectors produced by pass 2 Test12= 2.08D-14 1.33D-09 XBig12= 2.77D-03 1.18D-02. 69 vectors produced by pass 3 Test12= 2.08D-14 1.33D-09 XBig12= 6.13D-05 8.42D-04. 69 vectors produced by pass 4 Test12= 2.08D-14 1.33D-09 XBig12= 7.20D-07 1.03D-04. 69 vectors produced by pass 5 Test12= 2.08D-14 1.33D-09 XBig12= 9.46D-09 9.69D-06. 69 vectors produced by pass 6 Test12= 2.08D-14 1.33D-09 XBig12= 1.20D-10 9.89D-07. 49 vectors produced by pass 7 Test12= 2.08D-14 1.33D-09 XBig12= 1.17D-12 1.18D-07. 15 vectors produced by pass 8 Test12= 2.08D-14 1.33D-09 XBig12= 9.78D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.55D-16 Solved reduced A of dimension 547 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 205.771 12.239 127.779 -19.063 -4.320 125.749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C H C H C H H H H C C C H C H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 13 1 1 1 1 1 -0.17142 0.02470 0.02268 0.18814 -0.00185 -0.00706 -0.00148 -0.00851 -0.00189 0.03325 0.00056 0.00023 0.00044 0.00434 -0.03392 0.00147 0.00332 -0.00303 -0.06037 -0.00006 -0.00373 -0.00385 -0.00009 0.00440 -96.35512 13.88195 12.75068 105.75401 -1.04095 -3.97099 -3.31227 -4.78184 -4.23459 18.68852 1.24506 0.52254 0.97579 9.69346 -19.06868 0.82714 1.86664 -6.78180 -33.93333 -0.13641 -8.32784 -8.59351 -0.19873 9.82350 -34.38190 4.95343 4.54976 37.73566 -0.37144 -1.41695 -1.18190 -1.70628 -1.51101 6.66853 0.44427 0.18645 0.34819 3.45887 -6.80418 0.29514 0.66606 -2.41992 -12.10825 -0.04867 -2.97158 -3.06638 -0.07091 3.50527 -32.14061 4.63052 4.25317 35.27574 -0.34722 -1.32458 -1.10485 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0.38 0.718 22 H 1 -0.1581 0.9864 -0.044 0.987 0.1565 -0.0374 0.03 0.0493 0.9983 -0.0049 0.0015 0.0034 -2.591 0.787 1.804 -0.925 0.281 0.644 -0.864 0.263 0.602 23 H 1 -3.15060607e-01 -5.66463432e-01 3.09744476e-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 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 1 6 1 1 1 1 1 0.000000046 -0.000000469 -0.000000338 -0.000000429 -0.000001266 0.000001562 -0.000000557 0.000001230 0.000000347 0.000000652 -0.000001691 -0.000001209 -0.000000424 0.000000371 0.000001424 -0.000000507 -0.000001952 0.000001089 -0.000000463 -0.000000960 0.000003043 0.000000215 0.000000030 -0.000001522 0.000000247 0.000002422 -0.000001253 0.000000450 -0.000000471 -0.000000023 -0.000000562 0.000001749 0.000002042 0.000000354 -0.000003533 0.000000782 0.000000609 0.000000201 -0.000002796 0.000000059 -0.000000588 0.000000295 0.000000056 -0.000000191 0.000000885 0.000000408 0.000000689 -0.000002411 -0.000000196 0.000001764 0.000000676 0.000000092 -0.000001807 -0.000000247 -0.000000586 0.000000451 -0.000000723 0.000000660 -0.000000719 -0.000002589 0.000000465 0.000001529 -0.000002154 -0.000000360 0.000002335 0.000000865 -0.000000631 0.000000615 0.000002243 0.000000402 0.000000261 0.000000012 0.000003533 0.000001244 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -463.498174630901 -463.541861131744 -0.043686500843 -463.602632408834 -0.060771277090 -463.608319179137 -0.005686770302 -463.611668264861 -0.003349085724 -463.612982616563 -0.001314351702 -463.614116356645 -0.001133740082 -463.614887061005 -0.000770704360 -463.615626263258 -0.000739202253 -463.615930477193 -0.000304213936 -463.616110302837 -0.000179825644 -463.616238488478 -0.000128185641 -463.616318694216 -0.000080205738 -463.616343708560 -0.000025014343 -463.616352024348 -0.000008315788 -463.616354903130 -0.000002878782 -463.616356009388 -0.000001106257 -463.616356431850 -0.000000422463 -463.616356483788 -0.000000051938 -463.616356642827 -0.000000159038 -463.616346417527 0.000010225299 -463.616348165272 -0.000001747745 -463.616348180988 -0.000000015716 -463.616348188139 -0.000000007151 -463.616348188772 -0.000000000633 -463.616348188851 -0.000000000079 -463.616348188873 -0.000000000022 -463.616348188881 -0.000000000008 -463.616348188889 -0.000000000008 -463.616348188901 -0.000000000012 -463.616348188907 -0.000000000006 -463.616348188918 -0.000000000011 -463.616348188928 -0.000000000010 -463.616348188960 -0.000000000032 -463.616348188992 -0.000000000032 -463.616348189001 -0.000000000009 -463.616348188996 0.000000000004 -463.616348189005 -0.000000000009 -463.616348189 38 -0.0000 4.582891909265e+02 -2.416873578653e+03 8.223980946286e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.484732098967 -463.532509496442 -0.047777397474 -463.600792829953 -0.068283333512 -463.608459809908 -0.007666979955 -463.612240131586 -0.003780321679 -463.614756954414 -0.002516822828 -463.616301678955 -0.001544724541 -463.617559749401 -0.001258070446 -463.618559906421 -0.001000157020 -463.618787262260 -0.000227355839 -463.619022492254 -0.000235229994 -463.619116760906 -0.000094268652 -463.619127383444 -0.000010622538 -463.619128595906 -0.000001212462 -463.619128526154 0.000000069753 -463.619128002551 0.000000523602 -463.619128529552 -0.000000527001 -463.619104908543 0.000023621009 -463.619106812636 -0.000001904093 -463.619106828054 -0.000000015418 -463.619106833029 -0.000000004975 -463.619106833567 -0.000000000538 -463.619106833634 -0.000000000067 -463.619106833667 -0.000000000033 -463.619106833677 -0.000000000011 -463.619106833701 -0.000000000023 -463.619106833724 -0.000000000023 -463.619106833753 -0.000000000030 -463.619106833779 -0.000000000025 -463.619106833789 -0.000000000010 -463.619106833793 -0.000000000005 -463.619106833782 0.000000000011 -463.619106834 32 -0.0000 4.583505494450e+02 -2.417341603498e+03 8.225730132449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.480240068453 -463.529896851271 -0.049656782817 -463.601854067297 -0.071957216026 -463.610464780726 -0.008610713429 -463.614505779116 -0.004040998389 -463.617294081547 -0.002788302431 -463.619013518714 -0.001719437167 -463.620374961829 -0.001361443116 -463.621329361366 -0.000954399536 -463.621523384944 -0.000194023579 -463.621711611018 -0.000188226074 -463.621756804776 -0.000045193758 -463.621760707599 -0.000003902823 -463.621761702900 -0.000000995301 -463.621761931521 -0.000000228621 -463.621761378720 0.000000552801 -463.621719919404 0.000041459316 -463.621721627788 -0.000001708384 -463.621721645433 -0.000000017645 -463.621721660165 -0.000000014732 -463.621721661737 -0.000000001572 -463.621721662132 -0.000000000395 -463.621721662220 -0.000000000089 -463.621721662225 -0.000000000005 -463.621721662234 -0.000000000009 -463.621721662242 -0.000000000008 -463.621721662229 0.000000000013 -463.621721662 27 0.0000 4.583319349375e+02 -2.416098845939e+03 8.219440131154e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.474325617922 -463.526431338145 -0.052105720223 -463.602146435010 -0.075715096865 -463.612027143270 -0.009880708260 -463.616388569101 -0.004361425831 -463.619353164724 -0.002964595622 -463.621307592766 -0.001954428042 -463.622761928751 -0.001454335986 -463.623638093842 -0.000876165091 -463.623799219384 -0.000161125542 -463.623923690198 -0.000124470813 -463.623941600513 -0.000017910316 -463.623943188583 -0.000001588070 -463.623943871192 -0.000000682609 -463.623893064126 0.000050807066 -463.623894695616 -0.000001631490 -463.623894710989 -0.000000015374 -463.623894717713 -0.000000006724 -463.623894718582 -0.000000000869 -463.623894718868 -0.000000000286 -463.623894718957 -0.000000000089 -463.623894718980 -0.000000000023 -463.623894719003 -0.000000000023 -463.623894718998 0.000000000005 -463.623894719 24 0.0000 4.583498687661e+02 -2.415042711750e+03 8.213900884125e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.473502342433 -463.526423739537 -0.052921397104 -463.603229833505 -0.076806093968 -463.613603821567 -0.010373988062 -463.618087866063 -0.004484044496 -463.621050206601 -0.002962340538 -463.623117292287 -0.002067085686 -463.624584539299 -0.001467247012 -463.625441685031 -0.000857145732 -463.625600519126 -0.000158834096 -463.625698960315 -0.000098441188 -463.625709564369 -0.000010604054 -463.625710936817 -0.000001372448 -463.625711654537 -0.000000717720 -463.625711900045 -0.000000245508 -463.625711190001 0.000000710044 -463.625710928709 0.000000261292 -463.625711266506 -0.000000337797 -463.625647395339 0.000063871167 -463.625648906661 -0.000001511322 -463.625648919350 -0.000000012689 -463.625648928779 -0.000000009429 -463.625648929716 -0.000000000937 -463.625648929898 -0.000000000181 -463.625648929924 -0.000000000026 -463.625648929928 -0.000000000004 -463.625648929931 -0.000000000003 -463.625648930 27 0.0000 4.583208177578e+02 -2.413055177974e+03 8.204044466716e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.471594997614 -463.525622748610 -0.054027750996 -463.603887562808 -0.078264814199 -463.614824000333 -0.010936437524 -463.619490946036 -0.004666945703 -463.622490140203 -0.002999194167 -463.624717328815 -0.002227188611 -463.626165880921 -0.001448552106 -463.626972463716 -0.000806582796 -463.627118758499 -0.000146294782 -463.627187971280 -0.000069212781 -463.627194887995 -0.000006916715 -463.627195623773 -0.000000735778 -463.627134769178 0.000060854595 -463.627136204044 -0.000001434866 -463.627136221867 -0.000000017823 -463.627136233136 -0.000000011269 -463.627136235106 -0.000000001970 -463.627136235851 -0.000000000745 -463.627136236178 -0.000000000327 -463.627136236268 -0.000000000090 -463.627136236308 -0.000000000040 -463.627136236332 -0.000000000024 -463.627136236359 -0.000000000027 -463.627136236403 -0.000000000044 -463.627136236400 0.000000000003 -463.627136236401 -0.000000000000 -463.627136236 27 -0.0000 4.583481376504e+02 -2.411500786697e+03 8.196031326465e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.473038311484 -463.527032310701 -0.053993999217 -463.604998995043 -0.077966684342 -463.615996293191 -0.010997298148 -463.620637242375 -0.004640949184 -463.623602488856 -0.002965246480 -463.625821001145 -0.002218512289 -463.627245468420 -0.001424467275 -463.628072415426 -0.000826947006 -463.628222435947 -0.000150020521 -463.628296018819 -0.000073582873 -463.628303443318 -0.000007424499 -463.628304430546 -0.000000987228 -463.628267489181 0.000036941365 -463.628268827470 -0.000001338289 -463.628268846740 -0.000000019270 -463.628268853602 -0.000000006861 -463.628268855239 -0.000000001638 -463.628268855690 -0.000000000451 -463.628268855895 -0.000000000205 -463.628268855939 -0.000000000044 -463.628268855959 -0.000000000020 -463.628268855963 -0.000000000004 -463.628268855979 -0.000000000016 -463.628268855995 -0.000000000016 -463.628268855995 0.000000000000 -463.628268855992 0.000000000003 -463.628268856 27 -0.0000 4.582927455094e+02 -2.409098302426e+03 8.184359163083e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.472060939561 -463.526774757430 -0.054713817869 -463.605679989244 -0.078905231813 -463.617001932554 -0.011321943310 -463.621801981463 -0.004800048910 -463.624791843222 -0.002989861759 -463.627128188215 -0.002336344993 -463.628516418344 -0.001388230129 -463.629290559815 -0.000774141471 -463.629435263939 -0.000144704125 -463.629490772516 -0.000055508576 -463.629496402855 -0.000005630340 -463.629496861109 -0.000000458254 -463.629474210833 0.000022650276 -463.629475440389 -0.000001229556 -463.629475456570 -0.000000016181 -463.629475464043 -0.000000007473 -463.629475465341 -0.000000001298 -463.629475465775 -0.000000000435 -463.629475465977 -0.000000000202 -463.629475466033 -0.000000000055 -463.629475466048 -0.000000000016 -463.629475466058 -0.000000000010 -463.629475466062 -0.000000000003 -463.629475466073 -0.000000000012 -463.629475466069 0.000000000004 -463.629475466084 -0.000000000015 -463.629475466 27 -0.0000 4.583317599971e+02 -2.407596743519e+03 8.176539827226e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.473636996580 -463.528186537237 -0.054549540657 -463.606658513068 -0.078471975831 -463.617974952060 -0.011316438993 -463.622748620153 -0.004773668093 -463.625701448582 -0.002952828429 -463.628016864148 -0.002315415566 -463.629397044304 -0.001380180157 -463.630197128553 -0.000800084249 -463.630352343597 -0.000155215043 -463.630411319821 -0.000058976225 -463.630416984849 -0.000005665027 -463.630417481227 -0.000000496379 -463.630417241843 0.000000239384 -463.630416644320 0.000000597523 -463.630402865296 0.000013779024 -463.630403974909 -0.000001109613 -463.630403986634 -0.000000011726 -463.630403996966 -0.000000010331 -463.630403997666 -0.000000000700 -463.630403997886 -0.000000000221 -463.630403997922 -0.000000000036 -463.630403997919 0.000000000003 -463.630403997919 0.000000000000 -463.630403997915 0.000000000004 -463.630403998 25 0.0000 4.583115368599e+02 -2.405308477481e+03 8.165254383203e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.473262294997 -463.528288989641 -0.055026694644 -463.607332538413 -0.079043548772 -463.618862089624 -0.011529551211 -463.623720139477 -0.004858049853 -463.626685199692 -0.002965060215 -463.629061781707 -0.002376582014 -463.630454161535 -0.001392379829 -463.631242305720 -0.000788144185 -463.631384196365 -0.000141890645 -463.631436296469 -0.000052100104 -463.631441613970 -0.000005317502 -463.631441848837 -0.000000234867 -463.631441327727 0.000000521110 -463.631440330548 0.000000997179 -463.631439103620 0.000001226928 -463.631440227856 -0.000001124236 -463.631440240788 -0.000000012932 -463.631440246438 -0.000000005650 -463.631440246882 -0.000000000444 -463.631440246947 -0.000000000065 -463.631440246961 -0.000000000015 -463.631440246963 -0.000000000001 -463.631440246970 -0.000000000007 -463.631440247 24 0.0000 4.582998520930e+02 -2.403219059345e+03 8.154822809904e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.474251995193 -463.529241445172 -0.054989449979 -463.608033320113 -0.078791874941 -463.619643890541 -0.011610570429 -463.624546238927 -0.004902348386 -463.627504890833 -0.002958651905 -463.629933682140 -0.002428791307 -463.631324821725 -0.001391139585 -463.632111834919 -0.000787013194 -463.632260760505 -0.000148925586 -463.632309520286 -0.000048759782 -463.632314396286 -0.000004876000 -463.632314563263 -0.000000166976 -463.632314131349 0.000000431913 -463.632317921019 -0.000003789669 -463.632318958223 -0.000001037205 -463.632318970549 -0.000000012326 -463.632318976637 -0.000000006088 -463.632318977158 -0.000000000521 -463.632318977321 -0.000000000163 -463.632318977352 -0.000000000032 -463.632318977355 -0.000000000002 -463.632318977365 -0.000000000011 -463.632318977374 -0.000000000009 -463.632318977375 -0.000000000001 -463.632318977375 0.000000000000 -463.632318977386 -0.000000000011 -463.632318977381 0.000000000004 -463.632318977 28 -0.0000 4.583054185580e+02 -2.401134299731e+03 8.144343994670e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.474860795031 -463.529895895687 -0.055035100656 -463.608779570696 -0.078883675009 -463.620403491862 -0.011623921165 -463.625322911553 -0.004919419691 -463.628250224545 -0.002927312993 -463.630673361952 -0.002423137407 -463.632077067969 -0.001403706016 -463.632865257227 -0.000788189258 -463.633023822255 -0.000158565028 -463.633073636585 -0.000049814330 -463.633078485124 -0.000004848539 -463.633078665241 -0.000000180116 -463.633078401615 0.000000263626 -463.633090520248 -0.000012118633 -463.633091463702 -0.000000943454 -463.633091475915 -0.000000012213 -463.633091482790 -0.000000006876 -463.633091483352 -0.000000000561 -463.633091483532 -0.000000000180 -463.633091483578 -0.000000000047 -463.633091483590 -0.000000000011 -463.633091483609 -0.000000000020 -463.633091483625 -0.000000000016 -463.633091483631 -0.000000000006 -463.633091483633 -0.000000000002 -463.633091483640 -0.000000000006 -463.633091483639 0.000000000000 -463.633091484 28 -0.0000 4.582889681888e+02 -2.398745220361e+03 8.132494456610e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.474347039680 -463.529731291728 -0.055384252048 -463.608704227286 -0.078972935558 -463.620604766434 -0.011900539148 -463.625626124331 -0.005021357897 -463.628640232901 -0.003014108570 -463.631172416912 -0.002532184010 -463.632527077679 -0.001354660767 -463.633301243285 -0.000774165606 -463.633443539165 -0.000142295880 -463.633485124788 -0.000041585623 -463.633489415415 -0.000004290627 -463.633489505372 -0.000000089957 -463.633506631667 -0.000017126295 -463.633507554484 -0.000000922817 -463.633507570232 -0.000000015748 -463.633507577892 -0.000000007660 -463.633507579189 -0.000000001296 -463.633507579544 -0.000000000356 -463.633507579727 -0.000000000183 -463.633507579770 -0.000000000043 -463.633507579772 -0.000000000002 -463.633507579775 -0.000000000003 -463.633507580 23 0.0000 4.583031259924e+02 -2.397246137766e+03 8.124856116281e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.476239637646 -463.531148951051 -0.054909313405 -463.609855883257 -0.078706932205 -463.621399114685 -0.011543231428 -463.626353825670 -0.004954710985 -463.629238436350 -0.002884610681 -463.631668463116 -0.002430026766 -463.633062779720 -0.001394316604 -463.633857805478 -0.000795025759 -463.634010686348 -0.000152880870 -463.634064022139 -0.000053335791 -463.634069435031 -0.000005412892 -463.634069527374 -0.000000092343 -463.634069137427 0.000000389947 -463.634099160870 -0.000030023443 -463.634099983959 -0.000000823090 -463.634099996356 -0.000000012397 -463.634100002984 -0.000000006628 -463.634100003514 -0.000000000530 -463.634100003687 -0.000000000173 -463.634100003733 -0.000000000046 -463.634100003741 -0.000000000008 -463.634100003741 0.000000000000 -463.634100003749 -0.000000000008 -463.634100003754 -0.000000000005 -463.634100003752 0.000000000003 -463.634100003751 0.000000000000 -463.634100003752 -0.000000000001 -463.634100004 28 -0.0000 4.582583127060e+02 -2.394761600255e+03 8.112770434167e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.476236041253 -463.531382123875 -0.055146082622 -463.610141227377 -0.078759103502 -463.621841607418 -0.011700380041 -463.626885759499 -0.005044152080 -463.629837531414 -0.002951771916 -463.632342441915 -0.002504910501 -463.633692506052 -0.001350064137 -463.634476503074 -0.000783997021 -463.634628268271 -0.000151765197 -463.634672265206 -0.000043996935 -463.634676517450 -0.000004252245 -463.634696797190 -0.000020279740 -463.634697646978 -0.000000849788 -463.634697667207 -0.000000020229 -463.634697690839 -0.000000023632 -463.634697693891 -0.000000003052 -463.634697695526 -0.000000001635 -463.634697696113 -0.000000000587 -463.634697696193 -0.000000000080 -463.634697696216 -0.000000000023 -463.634697696240 -0.000000000024 -463.634697696270 -0.000000000031 -463.634697696295 -0.000000000025 -463.634697696303 -0.000000000008 -463.634697696299 0.000000000004 -463.634697696 26 -0.0000 4.582978253539e+02 -2.393741919060e+03 8.107373399887e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.476062108520 -463.531435681907 -0.055373573387 -463.610514300816 -0.079078618908 -463.622368576084 -0.011854275268 -463.627461671461 -0.005093095377 -463.630418537724 -0.002956866263 -463.632936876804 -0.002518339079 -463.634287199905 -0.001350323101 -463.635055333793 -0.000768133889 -463.635200388808 -0.000145055015 -463.635243708343 -0.000043319535 -463.635247691397 -0.000003983054 -463.635248208292 -0.000000516895 -463.635274442340 -0.000026234048 -463.635275334813 -0.000000892473 -463.635275347963 -0.000000013150 -463.635275358863 -0.000000010900 -463.635275360424 -0.000000001561 -463.635275361034 -0.000000000610 -463.635275361293 -0.000000000259 -463.635275361358 -0.000000000065 -463.635275361370 -0.000000000012 -463.635275361381 -0.000000000011 -463.635275361387 -0.000000000007 -463.635275361397 -0.000000000010 -463.635275361412 -0.000000000015 -463.635275361409 0.000000000004 -463.635275361 27 -0.0000 4.582733081798e+02 -2.391395844043e+03 8.095777610373e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.478017542023 -463.532906867644 -0.054889325621 -463.611210316606 -0.078303448962 -463.622894140243 -0.011683823636 -463.627990075527 -0.005095935284 -463.630914634767 -0.002924559240 -463.633424448517 -0.002509813750 -463.634751557030 -0.001327108513 -463.635526827946 -0.000775270916 -463.635681701111 -0.000154873165 -463.635729638122 -0.000047937011 -463.635734444838 -0.000004806716 -463.635735142153 -0.000000697315 -463.635777875657 -0.000042733504 -463.635778773434 -0.000000897777 -463.635778787247 -0.000000013813 -463.635778796984 -0.000000009737 -463.635778798487 -0.000000001503 -463.635778799054 -0.000000000567 -463.635778799332 -0.000000000278 -463.635778799394 -0.000000000062 -463.635778799397 -0.000000000004 -463.635778799401 -0.000000000003 -463.635778799403 -0.000000000002 -463.635778799406 -0.000000000003 -463.635778799409 -0.000000000003 -463.635778799420 -0.000000000010 -463.635778799 27 -0.0000 4.582693481104e+02 -2.389413144932e+03 8.085845651278e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.476893921411 -463.532296506606 -0.055402585195 -463.611285323779 -0.078988817173 -463.623197222093 -0.011911898315 -463.628372701702 -0.005175479609 -463.631354187630 -0.002981485928 -463.633912436194 -0.002558248564 -463.635230787012 -0.001318350818 -463.635985794376 -0.000755007364 -463.636133847077 -0.000148052701 -463.636175670841 -0.000041823764 -463.636179551533 -0.000003880692 -463.636180116322 -0.000000564789 -463.636226631560 -0.000046515238 -463.636227568506 -0.000000936946 -463.636227582290 -0.000000013784 -463.636227591518 -0.000000009228 -463.636227593023 -0.000000001505 -463.636227593575 -0.000000000552 -463.636227593842 -0.000000000267 -463.636227593916 -0.000000000074 -463.636227593922 -0.000000000006 -463.636227593943 -0.000000000020 -463.636227593949 -0.000000000006 -463.636227593966 -0.000000000018 -463.636227593973 -0.000000000006 -463.636227593972 0.000000000000 -463.636227594 27 -0.0000 4.582849454656e+02 -2.387361320718e+03 8.075467366321e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.479092619376 -463.533868793940 -0.054776174564 -463.612003131413 -0.078134337473 -463.623661713015 -0.011658581603 -463.628821316841 -0.005159603825 -463.631724184383 -0.002902867543 -463.634254424653 -0.002530240270 -463.635574433468 -0.001320008814 -463.636351615342 -0.000777181875 -463.636511083420 -0.000159468078 -463.636557192818 -0.000046109397 -463.636562199925 -0.000005007107 -463.636562567974 -0.000000368049 -463.636612338728 -0.000049770755 -463.636613270310 -0.000000931582 -463.636613285691 -0.000000015381 -463.636613292772 -0.000000007080 -463.636613294387 -0.000000001615 -463.636613294845 -0.000000000459 -463.636613295054 -0.000000000209 -463.636613295110 -0.000000000056 -463.636613295130 -0.000000000020 -463.636613295138 -0.000000000008 -463.636613295138 0.000000000000 -463.636613295149 -0.000000000011 -463.636613295152 -0.000000000003 -463.636613295155 -0.000000000002 -463.636613295 27 -0.0000 4.582495837227e+02 -2.384979835051e+03 8.063766654589e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.478127699140 -463.533357794933 -0.055230095793 -463.612058950980 -0.078701156047 -463.623871222400 -0.011812271420 -463.629080417855 -0.005209195455 -463.632056615394 -0.002976197539 -463.634639523473 -0.002582908079 -463.635949042696 -0.001309519223 -463.636710492660 -0.000761449964 -463.636859966303 -0.000149473644 -463.636900139399 -0.000040173096 -463.636904189434 -0.000004050035 -463.636955819436 -0.000051630002 -463.636956780577 -0.000000961141 -463.636956803161 -0.000000022583 -463.636956819009 -0.000000015849 -463.636956822561 -0.000000003552 -463.636956823807 -0.000000001246 -463.636956824383 -0.000000000576 -463.636956824453 -0.000000000070 -463.636956824467 -0.000000000013 -463.636956824487 -0.000000000020 -463.636956824498 -0.000000000012 -463.636956824510 -0.000000000012 -463.636956824523 -0.000000000013 -463.636956824521 0.000000000002 -463.636956825 26 -0.0000 4.582855355185e+02 -2.383175411671e+03 8.054490249497e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.479261296603 -463.534169963249 -0.054908666645 -463.612507952626 -0.078337989378 -463.624206468179 -0.011698515553 -463.629450356436 -0.005243888257 -463.632375544577 -0.002925188142 -463.634955620663 -0.002580076085 -463.636253348940 -0.001297728277 -463.637013317424 -0.000759968484 -463.637171270810 -0.000157953385 -463.637214303155 -0.000043032346 -463.637218386020 -0.000004082865 -463.637263790586 -0.000045404566 -463.637264836143 -0.000001045557 -463.637264859738 -0.000000023595 -463.637264876398 -0.000000016659 -463.637264880272 -0.000000003874 -463.637264881483 -0.000000001211 -463.637264882107 -0.000000000624 -463.637264882187 -0.000000000080 -463.637264882211 -0.000000000024 -463.637264882241 -0.000000000030 -463.637264882284 -0.000000000043 -463.637264882311 -0.000000000027 -463.637264882323 -0.000000000013 -463.637264882312 0.000000000011 -463.637264882 26 -0.0000 4.582460789601e+02 -2.380804561475e+03 8.042875726402e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.479720831693 -463.534586984092 -0.054866152399 -463.612837298627 -0.078250314534 -463.624472398130 -0.011635099504 -463.629717969494 -0.005245571364 -463.632664281316 -0.002946311822 -463.635257667754 -0.002593386437 -463.636544572068 -0.001286904315 -463.637295631065 -0.000751058996 -463.637454219866 -0.000158588801 -463.637497601801 -0.000043381935 -463.637501863043 -0.000004261241 -463.637546160167 -0.000044297124 -463.637547246879 -0.000001086712 -463.637547271069 -0.000000024191 -463.637547287997 -0.000000016927 -463.637547291837 -0.000000003841 -463.637547293090 -0.000000001252 -463.637547293695 -0.000000000605 -463.637547293758 -0.000000000063 -463.637547293770 -0.000000000012 -463.637547293777 -0.000000000007 -463.637547293800 -0.000000000023 -463.637547293815 -0.000000000015 -463.637547293825 -0.000000000010 -463.637547293823 0.000000000002 -463.637547294 26 -0.0000 4.582672886228e+02 -2.378919004726e+03 8.033283494916e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.479494207361 -463.534479093260 -0.054984885899 -463.612930671684 -0.078451578424 -463.624656730032 -0.011726058347 -463.629972248611 -0.005315518580 -463.632925673192 -0.002953424581 -463.635537176557 -0.002611503364 -463.636819017703 -0.001281841146 -463.637560589073 -0.000741571371 -463.637714664128 -0.000154075055 -463.637753969599 -0.000039305471 -463.637757929976 -0.000003960378 -463.637788063820 -0.000030133843 -463.637789372718 -0.000001308898 -463.637789396957 -0.000000024239 -463.637789413494 -0.000000016537 -463.637789417072 -0.000000003577 -463.637789418320 -0.000000001249 -463.637789418922 -0.000000000601 -463.637789418983 -0.000000000062 -463.637789418987 -0.000000000004 -463.637789419004 -0.000000000016 -463.637789419008 -0.000000000004 -463.637789419022 -0.000000000014 -463.637789419022 0.000000000000 -463.637789419036 -0.000000000015 -463.637789419 26 -0.0000 4.582534401781e+02 -2.376787706123e+03 8.022693975274e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.480713948834 -463.535380047084 -0.054666098250 -463.613379260115 -0.077999213031 -463.624917227398 -0.011537967282 -463.630195897315 -0.005278669917 -463.633128747433 -0.002932850119 -463.635739161079 -0.002610413645 -463.637021191486 -0.001282030408 -463.637771826835 -0.000750635348 -463.637932567011 -0.000160740176 -463.637973945832 -0.000041378821 -463.637978182420 -0.000004236588 -463.638003645196 -0.000025462776 -463.638005115804 -0.000001470607 -463.638005141260 -0.000000025457 -463.638005158425 -0.000000017165 -463.638005162341 -0.000000003916 -463.638005163839 -0.000000001498 -463.638005164542 -0.000000000703 -463.638005164601 -0.000000000059 -463.638005164623 -0.000000000022 -463.638005164642 -0.000000000019 -463.638005164658 -0.000000000016 -463.638005164686 -0.000000000028 -463.638005164686 0.000000000000 -463.638005164690 -0.000000000005 -463.638005165 26 -0.0000 4.582587596139e+02 -2.374762804108e+03 8.012503882420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.479881243016 -463.534841613493 -0.054960370476 -463.613287843048 -0.078446229556 -463.624982804469 -0.011694961421 -463.630350566877 -0.005367762408 -463.633315800668 -0.002965233791 -463.635967135897 -0.002651335229 -463.637244516304 -0.001277380407 -463.637977198879 -0.000732682574 -463.638128025543 -0.000150826664 -463.638163651244 -0.000035625701 -463.638167306253 -0.000003655010 -463.638182888937 -0.000015582683 -463.638184380541 -0.000001491604 -463.638184404845 -0.000000024305 -463.638184420930 -0.000000016085 -463.638184424597 -0.000000003666 -463.638184426160 -0.000000001563 -463.638184426857 -0.000000000697 -463.638184426925 -0.000000000068 -463.638184426949 -0.000000000024 -463.638184426962 -0.000000000013 -463.638184427005 -0.000000000043 -463.638184427020 -0.000000000016 -463.638184427032 -0.000000000012 -463.638184427019 0.000000000014 -463.638184427 26 -0.0000 4.582512946154e+02 -2.372757821514e+03 8.002508558969e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.525740348094 -463.563549219286 -0.037808871191 -463.610855289595 -0.047306070309 -463.615135007457 -0.004279717862 -463.616113210059 -0.000978202602 -463.616641546770 -0.000528336711 -463.616797323987 -0.000155777217 -463.616852598539 -0.000055274552 -463.616893154623 -0.000040556084 -463.616907625049 -0.000014470427 -463.616909258618 -0.000001633568 -463.616910000408 -0.000000741791 -463.616910725597 -0.000000725188 -463.616910790101 -0.000000064505 -463.616904411396 0.000006378705 -463.616906572877 -0.000002161481 -463.616906590835 -0.000000017958 -463.616906596445 -0.000000005610 -463.616906597653 -0.000000001209 -463.616906597894 -0.000000000240 -463.616906597999 -0.000000000106 -463.616906598037 -0.000000000038 -463.616906598043 -0.000000000006 -463.616906598050 -0.000000000007 -463.616906598050 0.000000000000 -463.616906598052 -0.000000000002 -463.616906598051 0.000000000001 -463.616906598 27 0.6418 4.582088336221e+02 -2.415224224633e+03 8.216944418861e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 0.6418 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.538317327297 -463.574769633531 -0.036452306234 -463.618469073175 -0.043699439644 -463.623249383868 -0.004780310693 -463.623914563876 -0.000665180008 -463.624204401506 -0.000289837630 -463.624234506692 -0.000030105186 -463.624239974168 -0.000005467476 -463.624242167426 -0.000002193257 -463.624242766097 -0.000000598671 -463.624223146084 0.000019620013 -463.624225393144 -0.000002247059 -463.624225424073 -0.000000030929 -463.624225439227 -0.000000015154 -463.624225445863 -0.000000006636 -463.624225448802 -0.000000002939 -463.624225450833 -0.000000002031 -463.624225451109 -0.000000000276 -463.624225451141 -0.000000000032 -463.624225451151 -0.000000000010 -463.624225451154 -0.000000000003 -463.624225451 21 0.8310 4.581630658852e+02 -2.414559988080e+03 8.214073585846e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 0.8310 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.550807309945 -463.586465550381 -0.035658240436 -463.628421628569 -0.041956078188 -463.633623153587 -0.005201525018 -463.634243518906 -0.000620365318 -463.634496710825 -0.000253191919 -463.634522777492 -0.000026066667 -463.634528371956 -0.000005594464 -463.634530473519 -0.000002101564 -463.634531542525 -0.000001069006 -463.634532341742 -0.000000799217 -463.634533042331 -0.000000700589 -463.634486352235 0.000046690097 -463.634488626361 -0.000002274126 -463.634488645519 -0.000000019159 -463.634488650654 -0.000000005135 -463.634488651572 -0.000000000918 -463.634488651707 -0.000000000135 -463.634488651747 -0.000000000040 -463.634488651757 -0.000000000010 -463.634488651764 -0.000000000007 -463.634488652 21 0.9214 4.581164206751e+02 -2.414144584542e+03 8.212349708100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 0.9214 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.563665796387 -463.598669910901 -0.035004114514 -463.639625742635 -0.040955831735 -463.644878424389 -0.005252681754 -463.645525360016 -0.000646935627 -463.645773500781 -0.000248140765 -463.645804031528 -0.000030530747 -463.645811312939 -0.000007281411 -463.645813548745 -0.000002235806 -463.645814018085 -0.000000469340 -463.645746808953 0.000067209132 -463.645749102844 -0.000002293891 -463.645749124696 -0.000000021852 -463.645749134101 -0.000000009405 -463.645749135501 -0.000000001400 -463.645749135781 -0.000000000279 -463.645749135893 -0.000000000113 -463.645749135917 -0.000000000024 -463.645749135921 -0.000000000004 -463.645749135933 -0.000000000011 -463.645749136 20 0.9636 4.580738836410e+02 -2.414043165177e+03 8.212118266588e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 0.9636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.577346499946 -463.611389527630 -0.034043027684 -463.650821135071 -0.039431607441 -463.655727443696 -0.004906308626 -463.656341301793 -0.000613858097 -463.656548069762 -0.000206767969 -463.656573274376 -0.000025204614 -463.656578542913 -0.000005268537 -463.656579415402 -0.000000872489 -463.656578954222 0.000000461181 -463.656578614937 0.000000339285 -463.656578920417 -0.000000305481 -463.656579093776 -0.000000173359 -463.656579425220 -0.000000331443 -463.656505706699 0.000073718521 -463.656507975645 -0.000002268946 -463.656507996326 -0.000000020681 -463.656508000048 -0.000000003722 -463.656508000926 -0.000000000878 -463.656508001026 -0.000000000100 -463.656508001053 -0.000000000026 -463.656508001059 -0.000000000007 -463.656508001059 0.000000000000 -463.656508001 23 0.9843 4.580425180632e+02 -2.414337175891e+03 8.213770670923e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 0.9843 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.592185751379 -463.624505541613 -0.032319790234 -463.660912839198 -0.036407297585 -463.665158255838 -0.004245416640 -463.665649860765 -0.000491604927 -463.665800892241 -0.000151031476 -463.665818828878 -0.000017936637 -463.665822526703 -0.000003697825 -463.665823677956 -0.000001151252 -463.665823766342 -0.000000088386 -463.665823220480 0.000000545862 -463.665822477958 0.000000742521 -463.665745812326 0.000076665632 -463.665747848319 -0.000002035993 -463.665747871082 -0.000000022763 -463.665747874899 -0.000000003817 -463.665747875944 -0.000000001045 -463.665747876052 -0.000000000108 -463.665747876080 -0.000000000028 -463.665747876078 0.000000000002 -463.665747876076 0.000000000002 -463.665747876 21 0.9949 4.580295646089e+02 -2.415121291012e+03 8.217750965197e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 0.9949 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.607127649845 -463.636890432337 -0.029762782492 -463.668981671216 -0.032091238879 -463.672414299718 -0.003432628502 -463.672755301728 -0.000341002010 -463.672862745242 -0.000107443514 -463.672875925098 -0.000013179856 -463.672878110055 -0.000002184957 -463.672879192115 -0.000001082060 -463.672879535152 -0.000000343037 -463.672805747078 0.000073788074 -463.672807648931 -0.000001901853 -463.672807672183 -0.000000023252 -463.672807675887 -0.000000003704 -463.672807676930 -0.000000001043 -463.672807677077 -0.000000000147 -463.672807677108 -0.000000000032 -463.672807677113 -0.000000000005 -463.672807677110 0.000000000003 -463.672807677 19 1.0006 4.580433171102e+02 -2.416539481309e+03 8.224740216479e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0006 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.617017259326 -463.644898730484 -0.027881471158 -463.674380552922 -0.029481822437 -463.677115081355 -0.002734528434 -463.677386362809 -0.000271281454 -463.677472726329 -0.000086363520 -463.677484079210 -0.000011352881 -463.677485726730 -0.000001647520 -463.677486576383 -0.000000849652 -463.677486596459 -0.000000020076 -463.677486359327 0.000000237132 -463.677427459450 0.000058899878 -463.677429420412 -0.000001960962 -463.677429443815 -0.000000023403 -463.677429447550 -0.000000003735 -463.677429448546 -0.000000000997 -463.677429448675 -0.000000000128 -463.677429448689 -0.000000000014 -463.677429448701 -0.000000000012 -463.677429448699 0.000000000002 -463.677429449 20 1.0036 4.580932497064e+02 -2.418806132987e+03 8.235770777336e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0036 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.620421526315 -463.647934257528 -0.027512731214 -463.677406542052 -0.029472284524 -463.679714243916 -0.002307701864 -463.679985425743 -0.000271181827 -463.680059917067 -0.000074491324 -463.680070911015 -0.000010993948 -463.680072399044 -0.000001488029 -463.680073032043 -0.000000632999 -463.680031774294 0.000041257749 -463.680034057876 -0.000002283582 -463.680034081762 -0.000000023886 -463.680034086640 -0.000000004878 -463.680034087767 -0.000000001127 -463.680034087936 -0.000000000169 -463.680034087971 -0.000000000035 -463.680034087984 -0.000000000013 -463.680034087989 -0.000000000005 -463.680034088 18 1.0050 4.581705533016e+02 -2.421760570317e+03 8.250121428519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.621508238722 -463.649150400215 -0.027642161494 -463.679049420763 -0.029899020548 -463.681221937254 -0.002172516490 -463.681501294435 -0.000279357182 -463.681565595585 -0.000064301149 -463.681576203814 -0.000010608230 -463.681578116631 -0.000001912817 -463.681578813083 -0.000000696452 -463.681578940594 -0.000000127511 -463.681555019909 0.000023920686 -463.681557577995 -0.000002558086 -463.681557603277 -0.000000025282 -463.681557607476 -0.000000004199 -463.681557608513 -0.000000001037 -463.681557608632 -0.000000000119 -463.681557608669 -0.000000000037 -463.681557608670 -0.000000000001 -463.681557608678 -0.000000000008 -463.681557609 19 1.0056 4.582169087182e+02 -2.424101409825e+03 8.261615409006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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 -463.616102610516 -463.645792064361 -0.029689453845 -463.679682775391 -0.033890711030 -463.682083024349 -0.002400248958 -463.682479614473 -0.000396590124 -463.682544151746 -0.000064537273 -463.682555026284 -0.000010874538 -463.682557168962 -0.000002142677 -463.682558092681 -0.000000923719 -463.682558879032 -0.000000786351 -463.682559697418 -0.000000818386 -463.682560446263 -0.000000748845 -463.682533617936 0.000026828327 -463.682536281236 -0.000002663300 -463.682536305358 -0.000000024123 -463.682536309722 -0.000000004364 -463.682536310694 -0.000000000972 -463.682536310818 -0.000000000124 -463.682536310847 -0.000000000029 -463.682536310858 -0.000000000011 -463.682536310853 0.000000000005 -463.682536311 21 1.0058 4.582524838626e+02 -2.425636368358e+03 8.269203294687e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0058 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.615445260761 -463.645480864797 -0.030035604036 -463.680224463821 -0.034743599024 -463.682673295662 -0.002448831841 -463.683105891822 -0.000432596160 -463.683169774864 -0.000063883042 -463.683180587844 -0.000010812979 -463.683182853114 -0.000002265270 -463.683183604150 -0.000000751036 -463.683183751998 -0.000000147848 -463.683145401396 0.000038350602 -463.683148216356 -0.000002814960 -463.683148241398 -0.000000025042 -463.683148246154 -0.000000004756 -463.683148247202 -0.000000001047 -463.683148247353 -0.000000000151 -463.683148247397 -0.000000000044 -463.683148247397 -0.000000000000 -463.683148247405 -0.000000000008 -463.683148247 19 1.0064 4.582333983392e+02 -2.426064468590e+03 8.271468012307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.607393087661 -463.639949286616 -0.032556198956 -463.680141045781 -0.040191759165 -463.683080531620 -0.002939485839 -463.683714858515 -0.000634326895 -463.683789257316 -0.000074398801 -463.683801258890 -0.000012001574 -463.683802684517 -0.000001425627 -463.683802231817 0.000000452700 -463.683802007544 0.000000224273 -463.683774631255 0.000027376289 -463.683777680866 -0.000003049611 -463.683777708910 -0.000000028044 -463.683777715796 -0.000000006886 -463.683777717493 -0.000000001696 -463.683777717835 -0.000000000342 -463.683777717940 -0.000000000105 -463.683777717960 -0.000000000020 -463.683777717972 -0.000000000012 -463.683777718 19 1.0061 4.582698987389e+02 -2.426772626239e+03 8.274928877613e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0061 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.606456540346 -463.639358371823 -0.032901831477 -463.680704062071 -0.041345690248 -463.683715418074 -0.003011356003 -463.684406296658 -0.000690878584 -463.684477951815 -0.000071655157 -463.684489745146 -0.000011793332 -463.684491404048 -0.000001658902 -463.684491023516 0.000000380533 -463.684490950625 0.000000072891 -463.684474926868 0.000016023757 -463.684477913140 -0.000002986272 -463.684477939138 -0.000000025998 -463.684477945620 -0.000000006482 -463.684477947061 -0.000000001441 -463.684477947342 -0.000000000281 -463.684477947448 -0.000000000106 -463.684477947468 -0.000000000020 -463.684477947464 0.000000000004 -463.684477947 19 1.0069 4.582602015819e+02 -2.427200613534e+03 8.277171598143e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0069 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.605458316584 -463.638769510940 -0.033311194357 -463.681025231483 -0.042255720542 -463.684118295757 -0.003093064274 -463.684844974220 -0.000726678463 -463.684919272037 -0.000074297817 -463.684931262944 -0.000011990908 -463.684932643414 -0.000001380469 -463.684931907863 0.000000735551 -463.684931142929 0.000000764934 -463.684931115410 0.000000027519 -463.684923133768 0.000007981642 -463.684926207746 -0.000003073978 -463.684926233896 -0.000000026150 -463.684926239750 -0.000000005854 -463.684926240915 -0.000000001165 -463.684926241097 -0.000000000182 -463.684926241155 -0.000000000058 -463.684926241169 -0.000000000013 -463.684926241173 -0.000000000004 -463.684926241 20 1.0067 4.582678833038e+02 -2.427050387150e+03 8.276451324079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0067 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.591414603799 -463.627714827270 -0.036300223471 -463.679129137334 -0.051414310064 -463.683618443742 -0.004489306408 -463.684901903897 -0.001283460155 -463.685008557091 -0.000106653195 -463.685024025824 -0.000015468733 -463.685027022007 -0.000002996183 -463.685027044226 -0.000000022219 -463.685027147115 -0.000000102889 -463.685001888059 0.000025259056 -463.685004375339 -0.000002487280 -463.685004399418 -0.000000024079 -463.685004404840 -0.000000005422 -463.685004406003 -0.000000001163 -463.685004406205 -0.000000000202 -463.685004406270 -0.000000000065 -463.685004406293 -0.000000000023 -463.685004406297 -0.000000000004 -463.685004406288 0.000000000009 -463.685004406 20 1.0074 4.582604858876e+02 -2.427657451707e+03 8.279559812186e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.610227209101 -463.642334590274 -0.032107381173 -463.682091370955 -0.039756780681 -463.684855865266 -0.002764494311 -463.685483507615 -0.000627642349 -463.685547791373 -0.000064283758 -463.685558340144 -0.000010548771 -463.685559644049 -0.000001303905 -463.685558830550 0.000000813499 -463.685558051939 0.000000778610 -463.685558045592 0.000000006347 -463.685558602630 -0.000000557038 -463.685528029232 0.000030573398 -463.685530736587 -0.000002707356 -463.685530760448 -0.000000023860 -463.685530765438 -0.000000004990 -463.685530766442 -0.000000001004 -463.685530766571 -0.000000000129 -463.685530766601 -0.000000000030 -463.685530766608 -0.000000000007 -463.685530766607 0.000000000001 -463.685530767 21 1.0073 4.582731480677e+02 -2.427488413599e+03 8.278695290867e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.584767178323 -463.622036887497 -0.037269709174 -463.678434079516 -0.056397192019 -463.683877662849 -0.005443583333 -463.685594979608 -0.001717316759 -463.685724401704 -0.000129422096 -463.685741916454 -0.000017514750 -463.685745533278 -0.000003616824 -463.685745324860 0.000000208417 -463.685745286498 0.000000038362 -463.685712408152 0.000032878347 -463.685714914746 -0.000002506595 -463.685714939129 -0.000000024383 -463.685714944898 -0.000000005770 -463.685714946145 -0.000000001247 -463.685714946371 -0.000000000225 -463.685714946443 -0.000000000072 -463.685714946459 -0.000000000017 -463.685714946466 -0.000000000006 -463.685714946464 0.000000000002 -463.685714946 20 1.0077 4.582530041855e+02 -2.427712853027e+03 8.279984534502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0077 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.599899643997 -463.634814179542 -0.034914535545 -463.681731563318 -0.046917383776 -463.685393084099 -0.003661520781 -463.686359385244 -0.000966301145 -463.686438754962 -0.000079369717 -463.686451247390 -0.000012492428 -463.686453281642 -0.000002034252 -463.686452940888 0.000000340754 -463.686452711437 0.000000229451 -463.686453091792 -0.000000380355 -463.686430855849 0.000022235944 -463.686433423909 -0.000002568060 -463.686433447761 -0.000000023852 -463.686433452489 -0.000000004728 -463.686433453497 -0.000000001009 -463.686433453635 -0.000000000138 -463.686433453669 -0.000000000034 -463.686433453672 -0.000000000003 -463.686433453680 -0.000000000008 -463.686433454 20 1.0079 4.582714787533e+02 -2.427965347059e+03 8.281156978127e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.588323555856 -463.625114162533 -0.036790606677 -463.679757185044 -0.054643022511 -463.684905449686 -0.005148264642 -463.686493810668 -0.001588360982 -463.686614186217 -0.000120375548 -463.686629795215 -0.000015608999 -463.686632854261 -0.000003059045 -463.686632409295 0.000000444966 -463.686632105478 0.000000303818 -463.686608569255 0.000023536222 -463.686611274496 -0.000002705241 -463.686611302338 -0.000000027842 -463.686611310173 -0.000000007835 -463.686611312116 -0.000000001943 -463.686611312543 -0.000000000427 -463.686611312684 -0.000000000141 -463.686611312720 -0.000000000037 -463.686611312723 -0.000000000003 -463.686611313 19 1.0079 4.582634662594e+02 -2.428426107526e+03 8.283538315086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.588950032477 -463.625903719286 -0.036953686810 -463.680472711455 -0.054568992169 -463.685325606507 -0.004852895052 -463.686807630123 -0.001482023616 -463.686907745589 -0.000100115466 -463.686922560561 -0.000014814973 -463.686925455538 -0.000002894977 -463.686925179142 0.000000276396 -463.686924934693 0.000000244449 -463.686925094958 -0.000000160264 -463.686906252748 0.000018842210 -463.686908844139 -0.000002591391 -463.686908867849 -0.000000023711 -463.686908872005 -0.000000004155 -463.686908872970 -0.000000000965 -463.686908873088 -0.000000000119 -463.686908873121 -0.000000000033 -463.686908873126 -0.000000000004 -463.686908873132 -0.000000000006 -463.686908873 20 1.0082 4.582701521529e+02 -2.428505122182e+03 8.283918650946e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.595196494790 -463.631026567255 -0.035830072465 -463.681487224081 -0.050460656826 -463.685842819321 -0.004355595240 -463.687080202906 -0.001237383585 -463.687174146625 -0.000093943719 -463.687187272440 -0.000013125815 -463.687189623626 -0.000002351186 -463.687189185302 0.000000438323 -463.687188700365 0.000000484937 -463.687188661408 0.000000038958 -463.687154833629 0.000033827778 -463.687157540534 -0.000002706905 -463.687157565114 -0.000000024580 -463.687157568902 -0.000000003788 -463.687157569867 -0.000000000965 -463.687157569980 -0.000000000113 -463.687157570007 -0.000000000026 -463.687157570011 -0.000000000004 -463.687157570022 -0.000000000011 -463.687157570 20 1.0082 4.582600769874e+02 -2.429084343785e+03 8.286871978041e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.584555221798 -463.621895330279 -0.037340108481 -463.679817984712 -0.057922654433 -463.685527663714 -0.005709679002 -463.687392697415 -0.001865033700 -463.687515126463 -0.000122429049 -463.687531114988 -0.000015988524 -463.687534454199 -0.000003339211 -463.687533975840 0.000000478359 -463.687533326225 0.000000649615 -463.687532430132 0.000000896093 -463.687502754507 0.000029675626 -463.687505465286 -0.000002710779 -463.687505490274 -0.000000024989 -463.687505494114 -0.000000003839 -463.687505495115 -0.000000001002 -463.687505495271 -0.000000000156 -463.687505495307 -0.000000000036 -463.687505495321 -0.000000000014 -463.687505495322 -0.000000000001 -463.687505495 20 1.0084 4.582677115814e+02 -2.429486088819e+03 8.288864784140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.595915172795 -463.631773736875 -0.035858564080 -463.682154028457 -0.050380291582 -463.686461806696 -0.004307778240 -463.687676511296 -0.001214704600 -463.687763915985 -0.000087404689 -463.687776482665 -0.000012566680 -463.687779003004 -0.000002520338 -463.687779128805 -0.000000125801 -463.687779273964 -0.000000145159 -463.687779758757 -0.000000484793 -463.687780549105 -0.000000790349 -463.687759103693 0.000021445413 -463.687761711199 -0.000002607507 -463.687761735741 -0.000000024542 -463.687761738807 -0.000000003065 -463.687761739660 -0.000000000854 -463.687761739765 -0.000000000105 -463.687761739789 -0.000000000024 -463.687761739789 0.000000000000 -463.687761739795 -0.000000000006 -463.687761740 21 1.0084 4.582735715121e+02 -2.430516524594e+03 8.293972969490e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -463.584463519695 -463.621777241902 -0.037313722208 -463.680021695538 -0.058244453636 -463.685900017008 -0.005878321470 -463.687835157739 -0.001935140730 -463.687959572039 -0.000124414301 -463.687975294849 -0.000015722809 -463.687978596680 -0.000003301831 -463.687978251564 0.000000345116 -463.687977626637 0.000000624926 -463.687969585409 0.000008041229 -463.687972236151 -0.000002650743 -463.687972263784 -0.000000027632 -463.687972269282 -0.000000005498 -463.687972270886 -0.000000001604 -463.687972271190 -0.000000000304 -463.687972271284 -0.000000000095 -463.687972271303 -0.000000000018 -463.687972271299 0.000000000004 -463.687972271 19 1.0085 4.582703481799e+02 -2.430932707902e+03 8.296080781002e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104730 LenY= 3221046689 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. 1.0085 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 0.000 120.571 -0.214 119.884 -0.857 -1.028 115.320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C H C H C H H H H C C C H C H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 13 1 1 1 1 1 0.01371 -0.03668 -0.03220 -0.37887 -0.01576 0.01689 -0.00386 0.01778 -0.00350 -0.03678 -0.00265 -0.00684 -0.00731 -0.00367 -0.00417 -0.04335 -0.04203 -0.00060 0.20125 0.01580 0.02442 0.02423 0.01595 -0.01368 7.70602 -20.61718 -18.10033 -212.96189 -8.85762 9.49402 -8.61776 9.99359 -7.81651 -20.67640 -5.93354 -15.28558 -16.33213 -8.21232 -2.34324 -24.36848 -23.62244 -1.34412 113.12214 35.30789 54.57910 54.16199 35.64828 -30.57548 2.74970 -7.35672 -6.45865 -75.99010 -3.16062 3.38770 -3.07503 3.56596 -2.78913 -7.37785 -2.11723 -5.45428 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2.521 -3.548 1.191 2.357 8 C 13 -0.4103 0.1213 0.9038 -0.1917 0.9575 -0.2156 0.8915 0.2618 0.3696 -0.0114 0.0012 0.0101 -6.066 0.652 5.414 -2.164 0.233 1.932 -2.023 0.217 1.806 9 H 1 0.493 -0.5182 0.6989 -0.0908 0.7683 0.6336 0.8653 0.3758 -0.3317 -0.0485 0.0218 0.0266 -6.503 2.929 3.575 -2.32 1.045 1.275 -2.169 0.977 1.192 10 C 13 0.1079 -0.6226 0.7751 0.0715 0.7824 0.6186 0.9916 0.0114 -0.1289 -0.0054 0.0017 0.0037 -2.889 0.922 1.967 -1.031 0.329 0.702 -0.964 0.308 0.656 11 H 1 -0.6325 0.6429 0.4321 0.1974 -0.4057 0.8925 0.749 0.6497 0.1297 -0.0182 0.0086 0.0096 -9.71 4.565 5.145 -3.465 1.629 1.836 -3.239 1.523 1.716 12 H 1 0.3517 0.6235 0.6983 -0.2456 0.7813 -0.5739 0.9033 -0.0303 -0.4279 -0.0188 0.0083 0.0105 -10.008 4.432 5.576 -3.571 1.581 1.99 -3.338 1.478 1.86 13 H 1 0.9301 -0.099 0.3536 0.3208 0.6877 -0.6513 -0.1787 0.7192 0.6714 -0.0083 0.0029 0.0055 -4.441 1.529 2.912 -1.585 0.546 1.039 -1.481 0.51 0.971 14 H 1 0.8305 0.4355 0.3472 -0.1668 0.7893 -0.5909 -0.5314 0.4328 0.7282 -0.0237 1.0E-4 0.0236 -3.176 0.014 3.162 -1.133 0.005 1.128 -1.059 0.005 1.055 15 C 13 0.9301 -0.3435 -0.1301 0.2114 0.211 0.9543 0.3004 0.9151 -0.2689 -0.0246 0.0084 0.0163 -3.306 1.123 2.184 -1.18 0.401 0.779 -1.103 0.374 0.728 16 C 13 0.918 0.3045 -0.254 0.1501 0.3259 0.9334 -0.367 0.895 -0.2535 -0.0197 0.0043 0.0154 -2.647 0.581 2.066 -0.944 0.207 0.737 -0.883 0.194 0.689 17 C 13 0.7533 0.5248 0.3964 -0.2616 0.7921 -0.5515 -0.6034 0.3117 0.734 -0.0144 -0.0012 0.0156 -7.681 -0.62 8.301 -2.741 -0.221 2.962 -2.562 -0.207 2.769 18 H 1 0.953 -0.0155 -0.3027 -0.0693 0.9611 -0.2673 0.2951 0.2757 0.9148 -0.5476 -0.5323 1.0799 -73.488 -71.423 144.912 -26.222 -25.486 51.708 -24.513 -23.824 48.337 19 C 13 0.9626 -0.2676 0.0432 0.1342 0.6091 0.7817 0.2355 0.7466 -0.6222 -0.0118 -0.0056 0.0175 -6.302 -3.013 9.314 -2.249 -1.075 3.324 -2.102 -1.005 3.107 20 H 1 0.7597 -0.5286 -0.3787 0.3026 -0.2281 0.9254 0.5756 0.8176 0.0133 -0.0142 -0.0047 0.0189 -7.588 -2.504 10.093 -2.708 -0.894 3.601 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