Gaussian 16 7-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 (5D, 7F) def2SVP 120.107 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7953,1.4617,-.2502;1.8951,-.9542,.3043;2.7176,.1847,-.3676;1.6193,1.9395,-1.2246;2.2361,2.2107,.4262;2.9633,-.0519,-1.4147;3.6692,.331,.166;1.1204,-.16,1.3718;.3595,-.7602,1.8948;1.7633,.332,2.1176;.7098,-1.3698,-.6054;.1552,-2.2162,-.16;1.0225,-1.6823,-1.6143;2.5182,-1.7947,.6485;.5607,.7889,.3182;-.0824,-.0473,-.6549;-.2285,.3883,-1.6511;-2.0106,-.4712,-.1747;-3.7757,-.0831,.254;-2.6982,.8491,-.086;-1.7261,-.9836,.7456;-2.1547,-1.1013,-1.0541;-4.0088,-.3008,1.2974;-4.5088,-.3804,-.4982;-2.7793,1.3826,-1.0405;-2.2932,1.4947,.7044; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9819149.1.houk_pod_xgold.q/Gau-25105.inp" -scrdir="/work/9819149.1.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 ABO_B-TS_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 26 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. -10.29398 -10.29213 -10.29058 -10.28405 -10.27643 -0.97035 -0.92410 -0.82850 -0.79819 -0.77552 -0.71477 -0.68273 -0.67829 -0.62889 -0.59852 -0.58156 -0.55816 -0.54395 -0.53023 -0.52212 -0.47988 -0.47120 -0.45329 -0.44358 -0.43857 -0.43776 -0.41592 -0.41374 -0.40613 -0.40090 -0.37896 -0.34951 -0.22649 0.02451 0.12754 0.14689 0.15314 0.16561 0.17339 0.18674 0.19362 0.19611 0.20200 0.21381 0.21915 0.22585 0.24420 0.24983 0.25983 0.26653 0.26808 0.28203 0.29039 0.30043 0.31556 0.32129 0.32835 0.35576 0.36552 0.39560 0.42455 0.47807 0.48929 0.50259 0.51125 0.51442 0.54169 0.56563 0.57838 0.59090 0.62166 0.63116 0.64052 0.64872 0.67361 0.67805 0.68928 0.69425 0.70414 0.70721 0.72671 0.73011 0.74026 0.74725 0.75364 0.75728 0.76389 0.76911 0.77156 0.77327 0.77527 0.78340 0.78461 0.79220 0.79779 0.80450 0.81448 0.82453 0.83183 0.84036 0.86882 0.87030 0.87881 0.91057 0.95749 0.98466 1.01214 1.02069 1.05562 1.06508 1.08575 1.14780 1.16484 1.20477 1.25604 1.31441 1.34657 1.35991 1.36738 1.37992 1.38887 1.41966 1.44469 1.46816 1.51177 1.55446 1.61395 1.64785 1.66746 1.67936 1.68992 1.71518 1.73026 1.73833 1.76727 1.77624 1.79246 1.79698 1.80305 1.81721 1.82921 1.83304 1.84750 1.85223 1.87218 1.89078 1.90438 1.91107 1.92814 1.93808 1.94625 1.95372 1.96768 1.97533 2.00296 2.00604 2.01760 2.03246 2.03866 2.06395 2.08643 2.10040 2.12181 2.13346 2.14825 2.16576 2.18405 2.19688 2.21387 2.23246 2.24819 2.25558 2.27091 2.28092 2.32757 2.36511 2.37166 2.38214 2.41882 2.42790 2.44739 2.46815 2.47380 2.49990 2.51648 2.52568 2.56207 2.62591 2.64324 2.66734 2.69079 2.70726 2.73718 2.76657 2.77591 2.79230 2.81442 2.86743 2.89004 2.92499 2.93712 2.94074 2.95926 3.00441 3.00790 3.02220 3.02363 3.08692 3.09624 3.10770 3.11826 3.15810 3.17749 3.19466 3.25893 -10.31917 -10.30308 -10.29860 -10.29819 -10.29512 -10.29167 -10.29136 -10.29060 -10.28628 -10.28383 -0.97458 -0.91698 -0.82716 -0.80155 -0.77777 -0.70991 -0.67964 -0.67202 -0.63014 -0.59682 -0.58026 -0.55809 -0.54865 -0.53929 -0.51955 -0.48119 -0.46864 -0.45003 -0.44201 -0.43800 -0.43585 -0.41709 -0.41263 -0.40776 -0.40092 -0.38130 -0.32896 -0.26392 0.02490 0.12823 0.14876 0.15404 0.16655 0.17322 0.19155 0.19389 0.19697 0.20633 0.21425 0.22162 0.23002 0.24391 0.24865 0.25882 0.26329 0.26984 0.27864 0.29179 0.30025 0.31582 0.31836 0.32650 0.35726 0.36774 0.39138 0.42063 0.47882 0.49290 0.50254 0.51068 0.51527 0.54158 0.56726 0.58227 0.59445 0.61141 0.63415 0.64229 0.64827 0.67332 0.67628 0.68928 0.69426 0.70574 0.70778 0.72771 0.73058 0.73796 0.74996 0.75273 0.75802 0.76648 0.76862 0.77207 0.77501 0.77744 0.78375 0.78458 0.79283 0.79739 0.80498 0.81321 0.82362 0.83146 0.83998 0.86815 0.87361 0.88050 0.91058 0.95399 0.98583 1.01291 1.02571 1.05691 1.06176 1.08115 1.15034 1.16474 1.20509 1.25406 1.31281 1.34679 1.36329 1.36730 1.38010 1.39081 1.42104 1.44645 1.46830 1.51433 1.55614 1.61401 1.64713 1.66750 1.68033 1.68896 1.71606 1.73136 1.73475 1.77179 1.77983 1.79250 1.79712 1.80255 1.81607 1.82691 1.83488 1.84746 1.85258 1.87188 1.89031 1.90554 1.91180 1.92762 1.93824 1.94215 1.95343 1.96794 1.97198 2.00213 2.00562 2.01408 2.03471 2.03788 2.06290 2.08668 2.09703 2.12137 2.13417 2.14390 2.16569 2.19241 2.20032 2.21814 2.22993 2.24912 2.25772 2.26951 2.27604 2.32756 2.36555 2.37713 2.38443 2.42096 2.43179 2.45075 2.46772 2.47596 2.50175 2.51406 2.52402 2.55993 2.62459 2.64075 2.66604 2.68609 2.70601 2.74031 2.76699 2.77859 2.78846 2.81328 2.86916 2.89228 2.92040 2.93943 2.94113 2.95507 3.00373 3.00676 3.02092 3.02332 3.08618 3.09849 3.10898 3.11812 3.15772 3.17901 3.19350 3.26276 -0.1974 -0.6071 -0.4723 0.7941 -63.0951 -65.2099 -61.6443 0.6044 0.9754 -0.5883 0.2213 -1.8935 1.6721 0.6044 0.9754 -0.5883 3.2035 -1.4649 -2.5828 1.7107 -1.5495 -1.6483 -3.7269 -0.1854 -0.9729 1.4266 -1834.2670 -402.9025 -261.5873 18.2710 25.8755 -3.5473 -2.3102 -3.3320 -0.8091 -376.9002 -327.3615 -107.6108 1.1773 3.7255 2.0909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.682,1.4372,-.261;1.9023,-.9297,.2783;2.6945,.2411,-.3458;1.4527,1.8759,-1.2424;2.0681,2.2407,.3845;3.0036,.0269,-1.3797;3.606,.4509,.2336;1.0962,-.2001,1.3808;.3746,-.8527,1.8942;1.7318,.2959,2.1294;.7752,-1.3503,-.6906;.2962,-2.28,-.344;1.1478,-1.5339,-1.7087;2.5371,-1.7657,.6064;.4892,.7458,.36;-.2412,-.1516,-.6269;-.3087,.3454,-1.6092;-1.6468,-.5669,-.1976;-3.9935,.2459,.3221;-2.6271,.6153,-.1535;-1.6042,-1.0467,.7939;-2.027,-1.3383,-.89;-4.1416,-.085,1.3545;-4.8313,.1808,-.3606;-2.677,1.0711,-1.1572;-2.1833,1.3834,.5121; 0.000000 2.437515 0.000000 1.569451 1.545212 0.000000 1.099228 3.222756 2.240294 0.000000 1.100604 3.176510 2.219085 1.777246 0.000000 2.233216 2.208298 1.100136 2.417303 2.981368 0.000000 2.217962 2.193329 1.100264 2.974265 2.364630 1.773483 0.000000 2.391543 1.548442 2.393834 3.364297 2.809808 3.363034 2.835360 0.000000 3.405571 2.225091 3.405278 4.294936 3.836224 4.289942 3.859933 1.100059 0.000000 2.649387 2.226658 2.656428 3.734173 2.634459 3.742148 2.670381 1.100257 1.793504 0.000000 2.962619 1.544655 2.516971 3.342493 3.965210 2.708756 3.480244 2.390944 2.662573 3.402613 0.000000 3.967965 2.188613 3.479591 4.406401 4.909882 3.704642 4.329693 2.817898 2.655683 3.848886 1.101752 0.000000 3.347920 2.209555 2.720300 3.455044 4.413144 2.447060 3.708688 3.365478 3.747362 4.291891 1.099580 1.773244 0.000000 3.426659 1.099806 2.226728 4.225569 4.039842 2.715707 2.488889 2.264292 2.677402 2.686683 2.226921 2.487896 2.709859 0.000000 1.512062 2.193302 2.369835 2.184808 2.174425 3.140941 3.133241 1.518234 2.218581 2.208428 2.362048 3.112584 3.148075 3.249915 0.000000 2.521245 2.453396 2.975137 2.712743 3.475436 3.335765 3.988025 2.412793 2.688251 3.419098 1.572903 2.213332 2.238426 3.441697 1.520796 0.000000 2.640539 3.174392 3.259788 2.362086 3.635380 3.335494 4.328037 3.348337 3.765168 4.259538 2.212262 2.976465 2.379747 4.179021 2.162174 1.102982 0.000000 3.885987 3.599158 4.418298 4.082340 4.692718 4.834853 5.367832 3.185865 2.922960 4.192213 2.592804 2.594454 3.320881 4.425919 2.568407 1.527203 2.148310 0.000000 5.828381 6.011988 6.721252 5.896220 6.381685 7.204393 7.602783 5.217706 4.770644 6.004025 5.129667 5.022427 5.807308 6.839322 4.510684 3.890778 4.161424 2.537268 0.000000 4.388109 4.805083 5.338233 4.406805 4.997652 5.792669 6.247313 4.108748 3.919006 4.930943 3.965811 4.118783 4.613886 5.737238 3.161101 2.550456 2.750841 1.536384 1.493156 0.000000 4.252173 3.546076 4.629850 4.693865 4.945691 5.206557 5.449999 2.890132 2.272432 3.836009 2.820823 2.535146 3.751482 4.207431 2.789882 2.162709 3.064457 1.102329 2.757211 2.169321 0.000000 4.674933 4.119541 5.008239 4.750064 5.585940 5.235442 6.016129 4.025640 3.708805 5.090769 2.809234 2.565513 3.284473 4.822112 3.498171 2.160182 2.510862 1.104062 2.801066 2.172323 1.760466 0.000000 6.232201 6.196766 7.051882 6.471844 6.701446 7.651260 7.846559 5.239052 4.612652 5.936499 5.473384 5.234163 6.281756 6.927446 4.808685 4.375294 4.864143 2.977491 1.094259 2.248982 2.770853 3.328725 0.000000 6.634032 6.854315 7.525992 6.568003 7.238720 7.902346 8.462463 6.189651 5.766583 7.020499 5.821089 5.687359 6.364502 7.682243 5.398718 4.609759 4.694628 3.275113 1.082641 2.256050 3.640546 3.232940 1.867639 0.000000 4.465138 5.199316 5.495432 4.208201 5.124465 5.780034 6.464871 4.721618 4.724841 5.553382 4.242408 4.553055 4.660381 6.192253 3.525992 2.776519 2.517862 2.159813 2.145294 1.103460 3.072824 2.509743 3.128915 2.463329 0.000000 3.942143 4.700701 5.082652 4.067051 4.338799 5.685285 5.870498 3.743903 3.667873 4.373367 4.203792 4.505620 4.953640 5.675171 2.751710 2.724871 3.015172 2.143604 2.146385 1.109062 2.513948 3.065572 2.588572 3.036387 1.768521 0.000000 3.0933494 0.7670689 0.7250558 Grimme-D2 -0.0191860556 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 0 forward 120.107 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7953,1.4617,-.2502;1.8951,-.9542,.3043;2.7176,.1847,-.3676;1.6193,1.9395,-1.2246;2.2361,2.2107,.4262;2.9633,-.0519,-1.4147;3.6692,.331,.166;1.1204,-.16,1.3718;.3595,-.7602,1.8948;1.7633,.332,2.1176;.7098,-1.3698,-.6054;.1552,-2.2162,-.16;1.0225,-1.6823,-1.6143;2.5182,-1.7947,.6485;.5607,.7889,.3182;-.0824,-.0473,-.6549;-.2285,.3883,-1.6511;-2.0106,-.4712,-.1747;-3.7757,-.0831,.254;-2.6982,.8491,-.086;-1.7261,-.9836,.7456;-2.1547,-1.1013,-1.0541;-4.0088,-.3008,1.2974;-4.5088,-.3804,-.4982;-2.7793,1.3826,-1.0405;-2.2932,1.4947,.7044; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7953,1.4617,-.2502;1.8951,-.9542,.3043;2.7177,.1847,-.3676;1.6193,1.9395,-1.2246;2.2361,2.2107,.4262;2.9633,-.0519,-1.4147;3.6693,.331,.166;1.1204,-.16,1.3718;.3595,-.7602,1.8948;1.7633,.3319,2.1176;.7098,-1.3698,-.6054;.1551,-2.2162,-.16;1.0225,-1.6822,-1.6143;2.5182,-1.7947,.6485;.5607,.7889,.3182;-.0824,-.0473,-.6549;-.2285,.3883,-1.6511;-2.0106,-.4712,-.1747;-3.7757,-.0831,.254;-2.6981,.8491,-.086;-1.7261,-.9836,.7456;-2.1547,-1.1013,-1.0542;-4.0088,-.3008,1.2974;-4.5088,-.3804,-.4982;-2.7793,1.3826,-1.0405;-2.2932,1.4947,.7044; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191894966 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7851,1.4546,-.2548;1.8853,-.9634,.2999;2.7074,.1763,-.3722;1.6104,1.9315,-1.2299;2.2267,2.2036,.4211;2.9531,-.06,-1.4195;3.6592,.322,.1615;1.1106,-.1693,1.366;.3495,-.769,1.89;1.7525,.3237,2.112;.698,-1.3793,-.609;.1438,-2.227,-.1646;1.0083,-1.6895,-1.6195;2.5095,-1.8042,.6426;.5496,.7783,.3108;-.0748,-.0499,-.661;-.2441,.3808,-1.655;-2.0551,-.4863,-.1713;-3.7719,-.0987,.2459;-2.7067,.847,-.0916;-1.7195,-.9854,.7388;-2.1504,-1.104,-1.0661;-4.0156,-.3052,1.2899;-4.5137,-.3858,-.5027;-2.7878,1.3785,-1.0466;-2.2991,1.4898,.6989; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191915017 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7851,1.4563,-.2546;1.8857,-.964,.3003;2.7074,.1767,-.3719;1.6119,1.9323,-1.2305;2.2273,2.2054,.4208;2.9529,-.0593,-1.4195;3.6592,.3218,.1618;1.1109,-.17,1.365;.3497,-.7689,1.8899;1.752,.3243,2.111;.6963,-1.3802,-.6076;.1425,-2.229,-.1644;1.0039,-1.6879,-1.6199;2.5109,-1.805,.6414;.5487,.7763,.3081;-.0572,-.0439,-.6622;-.2492,.382,-1.6538;-2.0895,-.4929,-.1632;-3.7583,-.1061,.2428;-2.7046,.8538,-.0925;-1.7033,-.9766,.7353;-2.136,-1.0961,-1.072;-4.0127,-.3006,1.2871;-4.5087,-.3823,-.5021;-2.7864,1.3834,-1.0478;-2.2954,1.4939,.6984; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191908836 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7851,1.4584,-.2544;1.8862,-.9646,.3007;2.7073,.1771,-.3716;1.6134,1.9333,-1.231;2.2276,2.2075,.4208;2.9527,-.0583,-1.4194;3.6592,.3216,.1622;1.1113,-.1707,1.364;.3498,-.7687,1.8896;1.7514,.3249,2.11;.6945,-1.3812,-.6062;.1405,-2.2302,-.1641;.9993,-1.6866,-1.6201;2.5124,-1.8057,.6403;.5485,.7742,.3054;-.04,-.0381,-.6637;-.2529,.3835,-1.6523;-2.124,-.4997,-.155;-3.7451,-.1143,.2398;-2.702,.8611,-.0936;-1.6899,-.9657,.7303;-2.1234,-1.086,-1.0758;-4.0104,-.2954,1.2841;-4.5039,-.3785,-.5014;-2.7851,1.3887,-1.0493;-2.2923,1.4982,.6982; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191873836 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7854,1.4609,-.2541;1.8868,-.9655,.301;2.7073,.1777,-.3712;1.6151,1.9346,-1.2314;2.2279,2.21,.421;2.9524,-.057,-1.4193;3.6593,.3216,.1626;1.1119,-.1715,1.3629;.3498,-.7683,1.8891;1.7509,.3255,2.1088;.6928,-1.3823,-.6047;.1377,-2.2307,-.1633;.9948,-1.6862,-1.62;2.5142,-1.8063,.6395;.5492,.7724,.303;-.0234,-.0328,-.6659;-.2541,.3855,-1.6514;-2.1588,-.5067,-.1468;-3.7322,-.123,.2368;-2.6992,.8689,-.0948;-1.6797,-.9537,.7247;-2.1137,-1.0748,-1.0779;-4.0086,-.2898,1.2811;-4.4993,-.3747,-.5006;-2.7838,1.3943,-1.051;-2.2897,1.5027,.6985; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191803219 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.786,1.4639,-.2536;1.8876,-.9666,.3014;2.7073,.1785,-.3706;1.6168,1.9363,-1.2317;2.2283,2.2131,.4215;2.952,-.0552,-1.4191;3.6594,.3215,.1631;1.1126,-.1724,1.3619;.3497,-.7678,1.8882;1.7507,.3259,2.1078;.6913,-1.3835,-.6031;.1338,-2.2301,-.1618;.9905,-1.6872,-1.6194;2.5162,-1.8068,.639;.5511,.7709,.3009;-.0072,-.0281,-.6691;-.2526,.3878,-1.6515;-2.1938,-.5139,-.1386;-3.7201,-.1322,.2341;-2.6965,.877,-.0961;-1.6739,-.9415,.719;-2.1078,-1.0632,-1.0782;-4.0074,-.2841,1.2779;-4.4949,-.371,-.4998;-2.7823,1.4001,-1.053;-2.2874,1.5073,.6992; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191690704 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7872,1.4676,-.2529;1.8886,-.9679,.3017;2.7075,.1797,-.37;1.6188,1.9386,-1.2317;2.2291,2.2169,.4223;2.9516,-.0529,-1.4189;3.6598,.3215,.1637;1.1136,-.1734,1.3609;.3493,-.7671,1.8869;1.7508,.3258,2.1068;.69,-1.3848,-.6016;.1286,-2.2282,-.1592;.9864,-1.6903,-1.6181;2.5188,-1.8072,.6387;.5543,.7696,.2989;.0094,-.0237,-.6735;-.2476,.3906,-1.6532;-2.229,-.5217,-.1303;-3.7097,-.1411,.2316;-2.6942,.8851,-.0973;-1.6732,-.9301,.7138;-2.1074,-1.0525,-1.0766;-4.0071,-.2785,1.2748;-4.4912,-.3677,-.499;-2.7807,1.4057,-1.0551;-2.2851,1.5114,.7003; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191511098 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7894,1.4726,-.2516;1.8901,-.9696,.302;2.7081,.1813,-.369;1.6216,1.9421,-1.2311;2.2308,2.2219,.4239;2.9513,-.0493,-1.4186;3.6608,.3212,.1645;1.1151,-.1746,1.3598;.3487,-.766,1.885;1.7515,.3251,2.1061;.6888,-1.3866,-.5998;.1215,-2.2243,-.1545;.9824,-1.6969,-1.6157;2.5224,-1.8077,.6386;.5592,.7682,.2963;.0274,-.0191,-.6794;-.2369,.3943,-1.6572;-2.2638,-.5306,-.1223;-3.7036,-.1488,.23;-2.693,.8926,-.0985;-1.6791,-.9215,.7099;-2.1143,-1.0447,-1.0733;-4.0093,-.2731,1.2723;-4.4901,-.3648,-.4981;-2.7791,1.4107,-1.0574;-2.283,1.5142,.7016; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191192809 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7937,1.4793,-.2491;1.8925,-.9718,.3022;2.7098,.1839,-.3676;1.6269,1.948,-1.2292;2.234,2.2286,.4273;2.9513,-.0436,-1.4183;3.6633,.3206,.1654;1.1175,-.176,1.3584;.3477,-.7644,1.8817;1.7531,.3232,2.1056;.6882,-1.389,-.5978;.112,-2.2169,-.1457;.9784,-1.7101,-1.6114;2.5276,-1.8081,.6384;.5669,.767,.2927;.0474,-.0143,-.6879;-.2163,.399,-1.6655;-2.2951,-.5409,-.1155;-3.7075,-.1523,.2304;-2.6943,.897,-.0991;-1.693,-.9194,.7085;-2.1306,-1.0436,-1.0689;-4.0185,-.2669,1.2718;-4.4963,-.361,-.4969;-2.7778,1.4133,-1.0591;-2.2817,1.514,.703; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0190743974 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8003,1.487,-.2454;1.8962,-.9739,.3021;2.7132,.1873,-.3656;1.6362,1.9564,-1.2256;2.2383,2.2351,.4339;2.9523,-.0361,-1.4178;3.6681,.3193,.1665;1.1206,-.1775,1.3564;.3468,-.7628,1.8772;1.7548,.3211,2.1051;.6881,-1.3917,-.5954;.1028,-2.2076,-.1332;.9736,-1.7271,-1.6057;2.5343,-1.8084,.6378;.5761,.7649,.2864;.0668,-.009,-.6966;-.1874,.4044,-1.677;-2.3187,-.5509,-.1108;-3.722,-.1502,.2327;-2.699,.8956,-.0988;-1.709,-.9254,.7096;-2.1498,-1.0501,-1.066;-4.0357,-.2582,1.274;-4.5123,-.3531,-.4947;-2.7779,1.4115,-1.0596;-2.2818,1.5091,.7036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0190071290 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8094,1.4931,-.2404;1.9003,-.9748,.3013;2.7186,.1904,-.3636;1.648,1.9661,-1.2193;2.245,2.2384,.4438;2.9551,-.0289,-1.4172;3.6748,.3177,.1673;1.1235,-.1778,1.355;.3459,-.7611,1.8718;1.7571,.3186,2.1057;.6904,-1.3931,-.5948;.0956,-2.1944,-.1191;.9737,-1.7485,-1.5987;2.5394,-1.8078,.6387;.5873,.7671,.2837;.0787,-.0093,-.7097;-.1576,.4076,-1.6931;-2.3407,-.5596,-.1068;-3.7377,-.1465,.2353;-2.7055,.8918,-.0981;-1.7306,-.9367,.713;-2.1777,-1.062,-1.0607;-4.0563,-.2457,1.2769;-4.5309,-.3418,-.4919;-2.7793,1.4067,-1.0596;-2.2851,1.5027,.7042; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0189540274 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8187,1.4984,-.2354;1.9052,-.9753,.301;2.725,.193,-.3614;1.6638,1.9764,-1.213;2.2507,2.2383,.4565;2.9596,-.0231,-1.4162;3.6822,.3157,.169;1.1261,-.1779,1.352;.3461,-.7598,1.8667;1.7568,.3195,2.1044;.6929,-1.3948,-.5932;.0933,-2.1867,-.1094;.972,-1.761,-1.5942;2.5452,-1.8076,.6391;.5947,.7639,.273;.0943,-.0031,-.715;-.1398,.4091,-1.7024;-2.3622,-.5684,-.1022;-3.7561,-.1405,.2383;-2.7126,.8863,-.0973;-1.75,-.9487,.7147;-2.1922,-1.0702,-1.0601;-4.0724,-.238,1.2787;-4.548,-.3326,-.4893;-2.7817,1.4005,-1.0595;-2.2878,1.4956,.7042; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0188657882 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8291,1.5027,-.2296;1.91,-.975,.3001;2.732,.1952,-.3595;1.6839,1.9905,-1.2037;2.2588,2.2359,.472;2.9658,-.0157,-1.4153;3.6905,.3134,.1706;1.1289,-.1768,1.3497;.3458,-.7575,1.86;1.7579,.3201,2.1036;.6969,-1.3951,-.5933;.0913,-2.1753,-.0971;.9727,-1.7787,-1.5885;2.5511,-1.8058,.6404;.6049,.7683,.2719;.0991,-.007,-.7286;-.1116,.4099,-1.7174;-2.3802,-.5759,-.0999;-3.7704,-.1375,.2406;-2.7198,.8817,-.0961;-1.7775,-.9619,.7221;-2.2344,-1.0861,-1.0479;-4.0999,-.217,1.2834;-4.5727,-.3134,-.4848;-2.7842,1.3936,-1.0597;-2.2918,1.4884,.7049; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0188201612 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8389,1.5064,-.2245;1.9153,-.9745,.2997;2.7394,.1971,-.3573;1.6991,1.9996,-1.1966;2.2645,2.2335,.4849;2.9713,-.0117,-1.4141;3.6978,.3118,.1728;1.1311,-.1761,1.3462;.3461,-.7559,1.855;1.7574,.3214,2.1022;.7005,-1.3962,-.5925;.0931,-2.1713,-.0919;.9746,-1.7861,-1.5857;2.5553,-1.8052,.6418;.6108,.7649,.2606;.1122,-.0012,-.7318;-.1014,.4089,-1.7246;-2.402,-.5851,-.0947;-3.7899,-.1294,.2439;-2.7266,.876,-.0956;-1.7916,-.9725,.7232;-2.238,-1.0925,-1.0534;-4.1093,-.2143,1.2833;-4.5822,-.3108,-.4839;-2.7858,1.3881,-1.0595;-2.2943,1.4818,.7043; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0187321529 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8505,1.5095,-.2191;1.9204,-.9739,.2997;2.7478,.1982,-.3546;1.7203,2.0107,-1.1883;2.2723,2.2291,.5005;2.9796,-.0081,-1.4118;3.707,.3088,.1758;1.1335,-.1741,1.3429;.3455,-.7525,1.8481;1.7564,.3249,2.1004;.7057,-1.396,-.5932;.0967,-2.1672,-.0895;.98,-1.791,-1.5836;2.5595,-1.8043,.6449;.6202,.7676,.2553;.1194,-.002,-.7418;-.0894,.4078,-1.7351;-2.4229,-.5926,-.0909;-3.8051,-.1263,.2461;-2.7352,.8711,-.0941;-1.8221,-.986,.7278;-2.2732,-1.104,-1.0414;-4.1335,-.1994,1.2883;-4.609,-.2929,-.4799;-2.7896,1.3798,-1.0598;-2.299,1.4746,.7048; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0186699316 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8619,1.5124,-.2144;1.9261,-.9735,.3;2.7567,.1993,-.351;1.7363,2.0164,-1.1828;2.2791,2.2299,.5091;2.9868,-.0044,-1.4091;3.7154,.3067,.1801;1.1359,-.1728,1.3397;.3452,-.7497,1.8426;1.7563,.3261,2.0994;.7119,-1.3959,-.5946;.0977,-2.1628,-.0882;.9845,-1.7967,-1.5838;2.5636,-1.8041,.6474;.6286,.7678,.2482;.1283,-.0004,-.7493;-.0787,.4086,-1.7428;-2.4451,-.6017,-.0867;-3.8263,-.1192,.2499;-2.7439,.8652,-.0931;-1.8273,-.9888,.7316;-2.288,-1.1113,-1.0411;-4.1505,-.1898,1.2907;-4.6202,-.2905,-.4788;-2.7922,1.3755,-1.059;-2.3031,1.4682,.7044; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0185596756 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8724,1.5141,-.2115;1.9311,-.9728,.3003;2.7654,.1996,-.348;1.7553,2.0228,-1.1783;2.2872,2.2254,.5194;2.9986,-.0033,-1.4054;3.7235,.3043,.1855;1.1383,-.1709,1.3362;.3444,-.7462,1.8355;1.7561,.3279,2.0984;.7184,-1.3949,-.5965;.1052,-2.1616,-.0927;.9973,-1.7956,-1.5837;2.5663,-1.8034,.6518;.6362,.768,.24;.1363,.0026,-.7523;-.0674,.4065,-1.7495;-2.4648,-.608,-.0813;-3.8397,-.1159,.2514;-2.7534,.8609,-.092;-1.8881,-1.0127,.7356;-2.3226,-1.1224,-1.0342;-4.1708,-.1801,1.2923;-4.6461,-.273,-.4743;-2.7986,1.3656,-1.0596;-2.3101,1.4601,.706; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0185066286 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8829,1.5159,-.2087;1.9361,-.972,.3012;2.7738,.1998,-.3444;1.7726,2.0294,-1.1742;2.2946,2.2234,.528;3.009,-.0023,-1.4015;3.7304,.3028,.1917;1.1406,-.169,1.3342;.3443,-.7431,1.8307;1.7558,.3304,2.0977;.7252,-1.3939,-.5988;.1101,-2.1612,-.0959;1.0052,-1.7943,-1.5856;2.5698,-1.803,.6546;.6442,.7705,.2368;.1416,.0019,-.7614;-.0575,.4079,-1.7576;-2.4863,-.6169,-.0787;-3.8594,-.1097,.2546;-2.7607,.8553,-.0901;-1.8713,-1.0162,.7411;-2.3413,-1.1335,-1.0295;-4.1867,-.1712,1.295;-4.6646,-.2587,-.4716;-2.8006,1.3596,-1.0593;-2.313,1.4554,.7053; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0184094946 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8939,1.5177,-.2057;1.9414,-.9718,.3014;2.7831,.2001,-.3398;1.7914,2.0342,-1.1702;2.3019,2.2229,.535;3.0218,.0002,-1.3965;3.7378,.3006,.2005;1.1423,-.1676,1.3308;.3424,-.7398,1.8237;1.7545,.3321,2.0965;.732,-1.3931,-.6018;.1131,-2.1582,-.0981;1.0118,-1.797,-1.5882;2.5739,-1.8028,.6572;.6521,.771,.2293;.1502,.0048,-.7665;-.0455,.4099,-1.7647;-2.5065,-.6238,-.0744;-3.8767,-.1053,.2593;-2.7707,.8496,-.0898;-1.9094,-1.025,.7434;-2.3644,-1.1404,-1.0279;-4.2135,-.1471,1.3019;-4.6714,-.263,-.4695;-2.805,1.3554,-1.0583;-2.3184,1.447,.7054; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0183178283 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9047,1.5183,-.2045;1.9463,-.9709,.3023;2.7928,.1996,-.3351;1.8054,2.0339,-1.1692;2.3093,2.2222,.5385;3.0351,-.0011,-1.3909;3.7451,.2989,.209;1.1445,-.1657,1.3281;.3421,-.7368,1.8181;1.7542,.333,2.0966;.7394,-1.391,-.6051;.1212,-2.1576,-.1052;1.0244,-1.793,-1.5903;2.5747,-1.8034,.6613;.6599,.7727,.2239;.1577,.0068,-.7722;-.0364,.4099,-1.7711;-2.5283,-.6307,-.0683;-3.8939,-.1,.2602;-2.7803,.8452,-.0881;-1.9297,-1.0351,.7506;-2.3954,-1.1548,-1.0162;-4.2127,-.1654,1.297;-4.703,-.2398,-.4662;-2.8125,1.3464,-1.0584;-2.3245,1.4411,.7058; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0182315383 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9154,1.5193,-.2033;1.9511,-.9707,.3033;2.802,.199,-.3301;1.8227,2.0361,-1.1686;2.3173,2.2223,.5425;3.0495,-.0013,-1.3846;3.7517,.2969,.2189;1.1466,-.1641,1.3256;.341,-.7335,1.8122;1.7539,.3344,2.096;.7468,-1.3892,-.6085;.1259,-2.1561,-.112;1.0342,-1.7896,-1.5933;2.5773,-1.8039,.6648;.6683,.7744,.2191;.165,.0089,-.7781;-.0251,.4129,-1.7773;-2.5496,-.638,-.0663;-3.91,-.098,.2656;-2.7905,.8398,-.0873;-1.9475,-1.0435,.7503;-2.408,-1.1577,-1.0208;-4.2502,-.129,1.3101;-4.7188,-.2321,-.4597;-2.8195,1.3403,-1.0588;-2.3302,1.4353,.7044; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0181273007 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9255,1.5196,-.2024;1.9559,-.9701,.3042;2.8112,.1983,-.3251;1.8365,2.0362,-1.1681;2.3252,2.2216,.5453;3.0643,-.003,-1.3782;3.7577,.2956,.2293;1.1485,-.1627,1.3232;.3399,-.7308,1.8066;1.7534,.335,2.0962;.755,-1.3872,-.6128;.1336,-2.1564,-.1207;1.0483,-1.7852,-1.5972;2.5788,-1.8043,.6686;.6753,.7762,.2146;.173,.011,-.7838;-.0155,.4141,-1.7837;-2.5686,-.6445,-.0629;-3.9289,-.0896,.2698;-2.8007,.8352,-.0866;-1.9753,-1.0557,.7566;-2.45,-1.1725,-1.007;-4.2534,-.1359,1.3095;-4.7213,-.2468,-.4582;-2.8268,1.3332,-1.059;-2.3371,1.4284,.7046; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0180349894 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9364,1.521,-.2015;1.9601,-.9702,.3045;2.8203,.1977,-.3199;1.8571,2.0396,-1.1673;2.3339,2.2219,.5491;3.0814,-.0016,-1.3714;3.7633,.2926,.2419;1.1498,-.161,1.3201;.3373,-.7269,1.7989;1.752,.3363,2.0953;.7607,-1.3859,-.6156;.1337,-2.1514,-.1218;1.0535,-1.7889,-1.5991;2.5821,-1.8045,.671;.6837,.7776,.2084;.1809,.0144,-.7894;.0019,.4185,-1.7909;-2.5902,-.6496,-.0563;-3.9418,-.0919,.2716;-2.8112,.8307,-.0854;-1.9941,-1.0605,.7608;-2.4623,-1.1756,-1.0094;-4.2738,-.1224,1.3137;-4.7603,-.2132,-.4521;-2.834,1.3289,-1.0581;-2.3431,1.4233,.7043; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0179430978 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9462,1.5209,-.2008;1.9648,-.9695,.3056;2.8295,.1969,-.3146;1.8669,2.0361,-1.1674;2.3402,2.2229,.5493;3.0937,-.0041,-1.3649;3.7696,.2919,.2506;1.1518,-.1596,1.3182;.3374,-.7246,1.7948;1.7518,.3369,2.0956;.7686,-1.3832,-.6199;.142,-2.1502,-.1315;1.0653,-1.782,-1.6024;2.5822,-1.8057,.6746;.6909,.7799,.2051;.1902,.0162,-.7958;.0107,.4201,-1.7971;-2.6088,-.6583,-.0552;-3.9618,-.0834,.2777;-2.8211,.8249,-.0846;-2.0139,-1.0725,.7625;-2.4872,-1.187,-1.0039;-4.2905,-.1117,1.3197;-4.7678,-.2164,-.4462;-2.842,1.3196,-1.059;-2.3489,1.4172,.7024; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0178348904 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9591,1.5212,-.1996;1.9689,-.9697,.3068;2.8399,.1948,-.3088;1.8887,2.0392,-1.1668;2.3504,2.221,.5553;3.1089,-.0062,-1.3579;3.7779,.287,.2612;1.1529,-.1575,1.3149;.3347,-.7205,1.7876;1.7503,.3381,2.0949;.7751,-1.3806,-.6237;.1438,-2.1459,-.1365;1.0755,-1.7819,-1.6051;2.5827,-1.8073,.679;.6997,.7818,.1978;.1984,.021,-.8019;.0256,.424,-1.805;-2.6321,-.6612,-.0485;-3.9749,-.0856,.2801;-2.8348,.8213,-.0836;-2.0336,-1.0745,.768;-2.5154,-1.1941,-.9944;-4.3054,-.1066,1.3227;-4.7838,-.2146,-.4439;-2.8536,1.3138,-1.0591;-2.3602,1.412,.7029; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0177410958 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9693,1.522,-.1989;1.9729,-.9691,.3075;2.8479,.1939,-.3044;1.9032,2.0391,-1.1659;2.3599,2.2214,.5554;3.1233,-.0075,-1.3517;3.782,.2849,.2716;1.1547,-.1554,1.3127;.3326,-.716,1.7813;1.7499,.3391,2.0949;.7829,-1.3791,-.6273;.1484,-2.1431,-.1425;1.0849,-1.781,-1.6075;2.5844,-1.807,.6826;.7078,.7857,.1957;.2079,.0219,-.8091;.0392,.4269,-1.8117;-2.6478,-.6714,-.0476;-3.9968,-.0772,.2865;-2.8444,.8144,-.0825;-2.0589,-1.0888,.7701;-2.5311,-1.2008,-.9994;-4.3201,-.1019,1.3282;-4.8101,-.1984,-.4352;-2.8622,1.3061,-1.0585;-2.3633,1.4059,.7006; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191817821 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7852,1.4515,-.2552;1.8846,-.9624,.2992;2.7076,.1757,-.3726;1.6079,1.9302,-1.2289;2.2251,2.2004,.4218;2.9533,-.0611,-1.4195;3.659,.3226,.1609;1.1099,-.1681,1.368;.3492,-.7689,1.89;1.7537,.3228,2.1136;.7014,-1.3777,-.6114;.1462,-2.2227,-.165;1.0164,-1.6924,-1.6187;2.5067,-1.8025,.6448;.5516,.7821,.3161;-.1104,-.0621,-.6583;-.2333,.3785,-1.6567;-1.9863,-.4734,-.1877;-3.7998,-.0848,.2524;-2.7099,.8338,-.09;-1.7531,-.9991,.7427;-2.1792,-1.116,-1.0518;-4.0224,-.3137,1.2954;-4.5242,-.3925,-.5033;-2.7911,1.3693,-1.0441;-2.3076,1.4821,.7003; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191772178 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7852,1.45,-.2554;1.8843,-.9619,.2988;2.7077,.1754,-.3728;1.6068,1.9296,-1.2285;2.2241,2.1988,.4222;2.9534,-.0616,-1.4195;3.659,.3229,.1606;1.1097,-.1676,1.3689;.3491,-.7688,1.89;1.7542,.3223,2.1143;.7029,-1.377,-.6126;.1475,-2.2206,-.1652;1.0201,-1.6935,-1.6184;2.5053,-1.8018,.6458;.5525,.7838,.3185;-.1282,-.0681,-.6567;-.2286,.3771,-1.6568;-1.9518,-.467,-.1959;-3.8141,-.0779,.2557;-2.711,.8269,-.0894;-1.7687,-1.0037,.7426;-2.1919,-1.1197,-1.0438;-4.0262,-.3179,1.298;-4.5297,-.3959,-.5034;-2.7933,1.3649,-1.0427;-2.3126,1.4783,.7011; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191742322 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7851,1.4485,-.2557;1.8839,-.9613,.2984;2.7078,.1751,-.373;1.6058,1.929,-1.2282;2.2228,2.1972,.4226;2.9535,-.0621,-1.4195;3.6591,.3231,.1602;1.1094,-.167,1.3699;.349,-.7687,1.8901;1.7548,.3219,2.115;.7041,-1.3763,-.6137;.1492,-2.2189,-.1656;1.0233,-1.6941,-1.6183;2.5037,-1.8012,.6465;.553,.7852,.3209;-.146,-.0739,-.6547;-.2256,.3751,-1.656;-1.9174,-.4605,-.2042;-3.8286,-.0708,.2591;-2.7115,.8194,-.0889;-1.7807,-1.0053,.7395;-2.2005,-1.1207,-1.0351;-4.0305,-.3221,1.3004;-4.5353,-.3994,-.5032;-2.7959,1.3607,-1.0409;-2.3185,1.4747,.7019; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191748627 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7849,1.4467,-.2562;1.8834,-.9605,.2981;2.708,.1748,-.3732;1.6048,1.9283,-1.2279;2.2212,2.1955,.4229;2.9537,-.0626,-1.4196;3.6593,.3232,.1599;1.1092,-.1664,1.3708;.3488,-.7685,1.8904;1.7555,.3215,2.1158;.7051,-1.3757,-.6147;.1513,-2.2179,-.1661;1.026,-1.6939,-1.6185;2.5019,-1.8009,.6469;.5531,.7864,.3231;-.1638,-.0795,-.6522;-.2248,.3727,-1.6543;-1.8831,-.4537,-.2126;-3.8431,-.0633,.2624;-2.7114,.8112,-.0884;-1.7879,-1.0049,.7345;-2.2043,-1.1197,-1.0269;-4.035,-.3266,1.3027;-4.541,-.4033,-.5029;-2.799,1.3566,-1.0386;-2.3251,1.4711,.7024; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191806936 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7844,1.4447,-.2568;1.8828,-.9595,.2977;2.7082,.1744,-.3734;1.6038,1.9275,-1.2279;2.2194,2.1936,.4231;2.9539,-.0632,-1.4197;3.6595,.3234,.1595;1.109,-.1658,1.3718;.3488,-.7684,1.8909;1.7561,.3211,2.1166;.7057,-1.375,-.6157;.154,-2.2179,-.1668;1.0283,-1.6928,-1.619;2.4999,-1.8006,.647;.5525,.7873,.3253;-.1813,-.0848,-.6492;-.2261,.3698,-1.6519;-1.8489,-.4468,-.2208;-3.8575,-.0552,.2657;-2.7109,.8022,-.088;-1.7892,-1.0028,.7277;-2.2022,-1.1171,-1.0198;-4.0396,-.3316,1.3047;-4.5465,-.4078,-.5023;-2.8023,1.3523,-1.0359;-2.3323,1.4674,.7029; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0191928598 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7837,1.4425,-.2576;1.882,-.9584,.2973;2.7085,.174,-.3737;1.6027,1.9265,-1.228;2.2172,2.1914,.4232;2.9541,-.0641,-1.4199;3.6597,.3235,.1591;1.1087,-.1652,1.3727;.349,-.7683,1.8917;1.7568,.3208,2.1174;.7059,-1.3742,-.6167;.1574,-2.219,-.1678;1.0299,-1.6906,-1.6199;2.4975,-1.8005,.6467;.5513,.7878,.3273;-.1984,-.0896,-.6458;-.2292,.3668,-1.6487;-1.8151,-.4398,-.229;-3.872,-.0465,.269;-2.7098,.7925,-.0877;-1.7842,-.9995,.7199;-2.194,-1.1136,-1.0143;-4.0443,-.3371,1.3062;-4.5518,-.4127,-.5013;-2.8059,1.3477,-1.0329;-2.3398,1.4633,.7031; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0192121735 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7826,1.4398,-.2585;1.881,-.957,.2968;2.7087,.1735,-.374;1.6013,1.9249,-1.2283;2.2147,2.189,.4229;2.9544,-.0651,-1.42;3.6599,.3236,.1588;1.1084,-.1645,1.3738;.3494,-.7684,1.8929;1.7574,.3206,2.1182;.7055,-1.3733,-.6177;.1614,-2.221,-.1693;1.0308,-1.6869,-1.6213;2.4947,-1.8005,.6461;.5493,.7881,.3294;-.2142,-.0938,-.6421;-.2337,.3639,-1.645;-1.7817,-.4327,-.2368;-3.8867,-.0368,.2722;-2.7081,.7816,-.0875;-1.7726,-.9954,.7115;-2.1794,-1.1098,-1.0108;-4.0491,-.3429,1.3072;-4.5569,-.4179,-.5;-2.8094,1.3421,-1.0296;-2.3473,1.4584,.7032; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0192392292 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7809,1.4367,-.2597;1.8797,-.9554,.2962;2.7088,.1729,-.3744;1.5993,1.9226,-1.229;2.2116,2.1863,.4221;2.9548,-.0666,-1.4201;3.6598,.3237,.1585;1.108,-.1638,1.375;.3502,-.7687,1.8947;1.758,.3209,2.1188;.7045,-1.3722,-.6187;.1658,-2.224,-.1718;1.0309,-1.6813,-1.6233;2.4913,-1.8005,.6451;.5466,.7881,.3316;-.2277,-.0969,-.6383;-.2386,.3617,-1.6411;-1.7492,-.4261,-.244;-3.9021,-.0259,.2756;-2.7057,.7693,-.0874;-1.754,-.9913,.703;-2.1579,-1.1064,-1.0095;-4.0543,-.349,1.3076;-4.562,-.4232,-.4983;-2.8123,1.3351,-1.0264;-2.3545,1.452,.703; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0192742300 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7783,1.4328,-.2613;1.8778,-.9536,.2956;2.7086,.172,-.3749;1.596,1.9189,-1.2304;2.208,2.1833,.4202;2.9552,-.0687,-1.4202;3.6592,.324,.1584;1.1072,-.163,1.3764;.3516,-.7693,1.8976;1.7585,.3216,2.1193;.7028,-1.3704,-.6199;.1697,-2.2272,-.1759;1.0303,-1.6732,-1.6261;2.487,-1.8007,.6438;.5431,.788,.3342;-.2364,-.0977,-.6353;-.2421,.3616,-1.6376;-1.7185,-.4207,-.25;-3.9191,-.0128,.2792;-2.7022,.7546,-.0874;-1.7281,-.9879,.6954;-2.1295,-1.1053,-1.0101;-4.0608,-.3548,1.3075;-4.568,-.4277,-.496;-2.8135,1.3252,-1.0234;-2.3601,1.4432,.7024; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193143040 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7745,1.4283,-.2632;1.8751,-.952,.295;2.7077,.1706,-.3755;1.5899,1.9128,-1.2327;2.2043,2.1807,.4158;2.9555,-.0717,-1.4202;3.6575,.3244,.1587;1.1061,-.1621,1.3783;.3535,-.7701,1.9019;1.759,.323,2.1194;.701,-1.3674,-.6219;.1713,-2.2288,-.1829;1.0298,-1.6625,-1.6299;2.4817,-1.8012,.6425;.5396,.7882,.3374;-.2367,-.0947,-.6341;-.2403,.3664,-1.6355;-1.6926,-.4192,-.2536;-3.9382,.0032,.2831;-2.6978,.7369,-.0875;-1.697,-.9876,.6905;-2.0967,-1.1099,-1.0114;-4.0704,-.3573,1.3072;-4.5764,-.4284,-.4929;-2.8105,1.3104,-1.0217;-2.3618,1.4305,.7008; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193491495 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7702,1.4246,-.2655;1.872,-.9512,.2949;2.7055,.1687,-.376;1.5807,1.9044,-1.2363;2.2027,2.1806,.4077;2.9552,-.0755,-1.4198;3.6541,.325,.1596;1.1046,-.1612,1.3808;.3547,-.7702,1.907;1.7598,.3241,2.1197;.7007,-1.3625,-.6256;.1682,-2.2254,-.1934;1.032,-1.6515,-1.6344;2.4763,-1.8021,.6418;.5377,.7894,.3414;-.2304,-.0879,-.6352;-.2327,.3774,-1.6348;-1.6741,-.4244,-.2543;-3.9573,.0211,.2867;-2.693,.7172,-.0877;-1.6688,-.9931,.6906;-2.0694,-1.1239,-1.0107;-4.0852,-.3503,1.3072;-4.5896,-.4188,-.489;-2.8009,1.2915,-1.0223;-2.356,1.4146,.6971; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193742250 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.767,1.4224,-.268;1.8691,-.9511,.2955;2.7029,.1668,-.3759;1.5708,1.895,-1.241;2.2038,2.1836,.3965;2.9541,-.0797,-1.4187;3.6503,.3256,.1607;1.1034,-.1607,1.3836;.3541,-.7689,1.9114;1.7611,.3234,2.121;.7031,-1.3556,-.6315;.1648,-2.2194,-.2085;1.0396,-1.6391,-1.6401;2.4715,-1.8035,.6418;.5376,.7918,.3458;-.2262,-.0812,-.6357;-.2321,.3901,-1.632;-1.6616,-.4357,-.2532;-3.973,.0397,.2893;-2.6884,.6976,-.0882;-1.6406,-1.0025,.6929;-2.0435,-1.1431,-1.0092;-4.1066,-.3304,1.3085;-4.6099,-.3951,-.4841;-2.787,1.2701,-1.0254;-2.3444,1.398,.6915; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193806104 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.765,1.4217,-.2704;1.8672,-.9506,.2961;2.7015,.1662,-.3746;1.5642,1.8876,-1.2457;2.2049,2.188,.3862;2.9545,-.0823,-1.4164;3.6479,.327,.1631;1.1024,-.1605,1.3856;.3526,-.7677,1.9137;1.7621,.3212,2.1228;.7069,-1.3483,-.6391;.1659,-2.216,-.2277;1.0502,-1.6229,-1.6481;2.4681,-1.8047,.6412;.5371,.7943,.3498;-.2242,-.0765,-.6358;-.2345,.4015,-1.6291;-1.653,-.4513,-.2499;-3.9858,.0586,.291;-2.6826,.6792,-.0894;-1.6316,-1.0172,.7002;-2.0362,-1.1673,-1.0012;-4.1325,-.2999,1.313;-4.6368,-.3602,-.4804;-2.771,1.2485,-1.0301;-2.3305,1.3828,.6848; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193813684 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7629,1.4206,-.273;1.8665,-.9498,.2968;2.7015,.1663,-.3722;1.557,1.8782,-1.2512;2.203,2.1923,.3764;2.9584,-.0846,-1.4125;3.6458,.3302,.1683;1.1016,-.1603,1.3871;.3523,-.7672,1.9165;1.7627,.3201,2.124;.7135,-1.3419,-.6476;.1744,-2.2196,-.2549;1.0662,-1.5978,-1.6587;2.4646,-1.8058,.6413;.5364,.795,.3518;-.2245,-.0774,-.6336;-.2507,.4064,-1.6231;-1.6513,-.4645,-.2443;-3.9922,.0737,.2909;-2.6816,.6657,-.09;-1.5936,-1.0212,.7028;-1.9984,-1.1807,-1.0015;-4.1673,-.257,1.318;-4.6743,-.3086,-.4731;-2.7595,1.2263,-1.0363;-2.3221,1.3707,.6791; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193633305 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7608,1.4215,-.2741;1.8672,-.9486,.2962;2.7028,.1691,-.369;1.5549,1.8754,-1.254;2.1998,2.1979,.3713;2.9654,-.0805,-1.4081;3.6441,.3352,.1763;1.101,-.1612,1.3869;.3513,-.7687,1.9146;1.7617,.3188,2.1243;.7164,-1.3379,-.6543;.1802,-2.2216,-.2732;1.0752,-1.5823,-1.666;2.4663,-1.8047,.6394;.5346,.795,.3532;-.2274,-.0766,-.6332;-.2518,.4113,-1.6223;-1.642,-.4781,-.2403;-4.0009,.0872,.2924;-2.6737,.6529,-.0924;-1.6244,-1.0393,.7174;-2.0315,-1.2097,-.9816;-4.189,-.2152,1.3262;-4.7014,-.2601,-.4722;-2.745,1.2121,-1.0413;-2.3073,1.3635,.67; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193548404 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7582,1.4212,-.2755;1.8699,-.9468,.2948;2.7058,.173,-.3647;1.5514,1.8716,-1.2568;2.1918,2.2008,.3688;2.9778,-.0753,-1.4017;3.6422,.3435,.1879;1.1006,-.1623,1.3861;.3518,-.7723,1.9124;1.7602,.3173,2.1248;.7257,-1.3344,-.6627;.195,-2.2259,-.2919;1.0888,-1.5666,-1.6752;2.4682,-1.8033,.6376;.5329,.7933,.3527;-.2256,-.0824,-.6325;-.2663,.4069,-1.6189;-1.6501,-.4915,-.2312;-4.0071,.1026,.2924;-2.6722,.6443,-.0934;-1.6072,-1.0419,.7225;-2.0095,-1.2148,-.9777;-4.2155,-.176,1.3315;-4.7338,-.2093,-.4666;-2.7354,1.1939,-1.0477;-2.3029,1.3577,.6644; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193551717 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7511,1.4211,-.2771;1.8717,-.9453,.2928;2.7073,.1787,-.3591;1.5421,1.8645,-1.2614;2.1801,2.2081,.3625;2.9907,-.0674,-1.3936;3.6372,.3541,.2031;1.0991,-.1653,1.385;.353,-.7787,1.911;1.757,.316,2.1239;.7297,-1.332,-.6698;.2061,-2.2327,-.3105;1.0969,-1.5492,-1.6845;2.4712,-1.802,.6338;.5283,.7896,.3527;-.2356,-.0883,-.6282;-.2798,.4047,-1.6143;-1.6378,-.5017,-.2268;-4.0076,.119,.2936;-2.6687,.6354,-.0967;-1.5915,-1.0442,.7335;-2.0082,-1.2414,-.9647;-4.2274,-.1332,1.3345;-4.7512,-.1557,-.4603;-2.7257,1.1794,-1.0554;-2.2884,1.3534,.6522; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193497624 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7469,1.4224,-.2779;1.8752,-.9439,.2909;2.7098,.1847,-.3539;1.5359,1.8602,-1.2642;2.1681,2.2146,.3596;3.0045,-.0578,-1.3861;3.6333,.365,.2175;1.0984,-.1684,1.3833;.3532,-.785,1.9068;1.7541,.3131,2.1241;.7376,-1.331,-.6768;.2193,-2.2371,-.3248;1.1084,-1.5392,-1.6919;2.4756,-1.8,.631;.5257,.7866,.3518;-.226,-.0914,-.6331;-.288,.3997,-1.6164;-1.6482,-.5157,-.2154;-4.0175,.1359,.2949;-2.6628,.6285,-.0983;-1.6087,-1.0512,.7505;-2.0083,-1.2523,-.9491;-4.2347,-.1111,1.339;-4.771,-.1164,-.457;-2.7153,1.1612,-1.0631;-2.2828,1.3543,.6439; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193412869 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7403,1.4223,-.2795;1.8788,-.942,.2887;2.7119,.1915,-.3485;1.5269,1.8537,-1.2682;2.155,2.222,.3534;3.0211,-.0467,-1.3774;3.6269,.3785,.2346;1.0978,-.1721,1.3821;.354,-.7935,1.9018;1.7505,.3092,2.1255;.7449,-1.3301,-.6834;.2348,-2.2458,-.3432;1.1227,-1.524,-1.6995;2.4823,-1.7967,.6273;.5224,.7816,.3513;-.241,-.1019,-.6261;-.2953,.3938,-1.6118;-1.6419,-.5222,-.2118;-4.0133,.1497,.296;-2.6627,.6258,-.1025;-1.5968,-1.0492,.7569;-2.015,-1.2719,-.9358;-4.2379,-.0855,1.3396;-4.7878,-.0647,-.4475;-2.7053,1.1451,-1.0753;-2.2693,1.3547,.6292; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193512155 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7305,1.424,-.279;1.8824,-.9405,.2867;2.7117,.2002,-.3429;1.5157,1.8501,-1.2696;2.1397,2.2283,.3513;3.0273,-.0355,-1.3702;3.6223,.3907,.2449;1.0958,-.1774,1.3804;.3551,-.8029,1.8997;1.7454,.3066,2.125;.75,-1.3313,-.6883;.2451,-2.2498,-.3501;1.1247,-1.5198,-1.7048;2.4886,-1.7938,.6239;.5157,.7763,.3516;-.2332,-.1074,-.6308;-.3087,.3863,-1.6117;-1.6446,-.534,-.2045;-4.0171,.1692,.301;-2.6541,.6204,-.109;-1.5892,-1.0469,.77;-2.016,-1.2874,-.9222;-4.2288,-.0727,1.3462;-4.7958,-.0301,-.4384;-2.7026,1.1347,-1.0839;-2.2545,1.3574,.6129; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193647912 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7202,1.4251,-.2785;1.8855,-.938,.2842;2.7099,.2088,-.3399;1.5013,1.8478,-1.2696;2.1209,2.2345,.3507;3.0318,-.0216,-1.3662;3.6158,.4056,.2534;1.0939,-.1823,1.3794;.3567,-.8136,1.8966;1.74,.3041,2.1253;.756,-1.3325,-.6929;.2571,-2.2558,-.3581;1.1336,-1.5146,-1.7106;2.4959,-1.7892,.6193;.51,.7694,.3511;-.2437,-.1176,-.6285;-.306,.3816,-1.6123;-1.6407,-.5424,-.1968;-4.0081,.1847,.2999;-2.6482,.62,-.1125;-1.6027,-1.0519,.788;-2.0005,-1.2973,-.9094;-4.2132,-.0673,1.3444;-4.8103,.024,-.4293;-2.686,1.1145,-1.0989;-2.2398,1.3652,.5965; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193537847 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7127,1.4272,-.2772;1.8894,-.9365,.283;2.7087,.2159,-.3383;1.4898,1.848,-1.2682;2.1078,2.2389,.3519;3.0357,-.0101,-1.3642;3.6112,.4177,.2583;1.0948,-.1864,1.3794;.3599,-.8223,1.8943;1.7383,.3,2.1277;.7622,-1.3347,-.695;.2727,-2.2673,-.3676;1.1436,-1.5048,-1.7148;2.5043,-1.7852,.616;.5065,.7654,.3536;-.2367,-.1244,-.6256;-.3225,.3683,-1.6057;-1.6472,-.5505,-.1979;-4.0098,.2017,.307;-2.6452,.6163,-.1233;-1.585,-1.0424,.7824;-2.0345,-1.3238,-.8949;-4.1993,-.0709,1.3499;-4.8226,.0678,-.4131;-2.6871,1.1033,-1.1117;-2.2264,1.3635,.5766; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193674476 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7017,1.4298,-.2726;1.8937,-.9342,.2811;2.7057,.2251,-.3372;1.4802,1.854,-1.262;2.0936,2.2407,.3599;3.0324,.0022,-1.3637;3.6082,.4292,.2581;1.0933,-.1914,1.3788;.363,-.8326,1.8935;1.7341,.2991,2.1268;.7671,-1.3388,-.6963;.2791,-2.2664,-.3617;1.1441,-1.5165,-1.7128;2.5142,-1.7791,.6137;.4989,.7576,.3534;-.2423,-.1347,-.6302;-.3153,.3636,-1.6117;-1.6439,-.5564,-.1928;-4.0038,.2165,.3114;-2.6375,.6163,-.1312;-1.5963,-1.0439,.798;-2.0198,-1.3207,-.8908;-4.1813,-.0716,1.3519;-4.8269,.1038,-.3983;-2.6843,1.093,-1.1249;-2.21,1.3738,.5557; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193724537 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6914,1.4336,-.2689;1.8964,-.9321,.2804;2.6988,.2327,-.3413;1.4645,1.861,-1.2563;2.0812,2.2429,.3667;3.018,.0132,-1.3705;3.6048,.4391,.2472;1.0948,-.195,1.38;.3686,-.8402,1.8954;1.7337,.2983,2.1278;.7687,-1.3438,-.6925;.2865,-2.2771,-.358;1.1457,-1.5161,-1.7128;2.5234,-1.7733,.6103;.4943,.753,.3574;-.2381,-.1413,-.626;-.3168,.3541,-1.6072;-1.6445,-.5649,-.1986;-3.9939,.2307,.3147;-2.6339,.6143,-.1395;-1.6002,-1.0494,.7938;-2.0203,-1.335,-.892;-4.1569,-.0833,1.3515;-4.8512,.1753,-.3763;-2.6831,1.0781,-1.1389;-2.1944,1.3746,.5351; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0193787137 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.682,1.4372,-.261;1.9023,-.9297,.2783;2.6945,.2411,-.3458;1.4527,1.8759,-1.2424;2.0681,2.2407,.3845;3.0036,.0269,-1.3797;3.606,.4509,.2336;1.0962,-.2001,1.3808;.3746,-.8527,1.8942;1.7318,.2959,2.1294;.7752,-1.3503,-.6906;.2962,-2.28,-.344;1.1478,-1.5339,-1.7087;2.5371,-1.7657,.6064;.4892,.7458,.36;-.2412,-.1516,-.6269;-.3087,.3454,-1.6092;-1.6468,-.5669,-.1976;-3.9935,.2459,.3221;-2.6271,.6153,-.1535;-1.6042,-1.0467,.7939;-2.027,-1.3383,-.89;-4.1416,-.085,1.3545;-4.8313,.1808,-.3606;-2.677,1.0711,-1.1572;-2.1833,1.3834,.5121; 1 open 1 0 1 -390.004372047710 -390.042458670230 -0.038086622520 -390.089119836416 -0.046661166186 -390.094231466803 -0.005111630387 -390.095549869877 -0.001318403073 -390.095842856878 -0.000292987001 -390.095950620411 -0.000107763533 -390.095992269531 -0.000041649120 -390.096014628543 -0.000022359012 -390.096024547570 -0.000009919027 -390.096025631507 -0.000001083937 -390.095999001203 0.000026630304 -390.095999210911 -0.000000209708 -390.095999220559 -0.000000009648 -390.095999228535 -0.000000007976 -390.095999230956 -0.000000002421 -390.095999232316 -0.000000001360 -390.095999233240 -0.000000000924 -390.095999233519 -0.000000000279 -390.095999233585 -0.000000000065 -390.095999233600 -0.000000000015 -390.095999233605 -0.000000000005 -390.095999234 22 0.6730 3.852162303114e+02 -1.980767102575e+03 6.653620733813e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.6730 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200108993. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.02D-01 1.15D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 7.01D-03 1.95D-02. 75 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.27D-04 5.18D-03. 75 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 8.00D-06 3.63D-04. 75 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 9.21D-08 3.31D-05. 75 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 1.03D-09 3.03D-06. 75 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 8.66D-12 2.62D-07. 36 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 6.74D-14 2.48D-08. 1 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 5.08D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 562 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 163.100 9.253 109.451 -1.858 2.088 109.512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H H H H C H H C H H H C C H C C C H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 1 1 1 1 1 1 0.02445 -0.03710 -0.04542 -0.00035 -0.00078 0.00032 -0.00102 0.00218 -0.00174 -0.00110 -0.06238 0.00715 0.00194 0.00005 -0.32496 0.21338 -0.00513 0.06750 0.13938 0.00469 0.00910 0.00771 -0.00588 -0.00560 0.00078 0.00103 13.74127 -20.85435 -25.53093 -0.78767 -1.73421 0.70588 -2.28104 1.22605 -3.89191 -2.44970 -35.06290 15.98881 4.32563 0.11271 -182.65750 119.93807 -11.45662 37.94211 78.34483 2.63556 20.34534 17.23690 -13.13626 -12.51057 1.73955 2.31011 4.90323 -7.44135 -9.11007 -0.28106 -0.61881 0.25187 -0.81393 0.43749 -1.38873 -0.87411 -12.51132 5.70521 1.54349 0.04022 -65.17674 42.79689 -4.08801 13.53869 27.95538 0.94043 7.25972 6.15055 -4.68734 -4.46408 0.62071 0.82431 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1.71 -0.902 0.292 0.61 -0.843 0.273 0.57 8 C 13 0.0861 0.8503 -0.5193 -0.6222 0.4529 0.6385 0.7781 0.2681 0.5681 -0.0128 0.0041 0.0087 -6.814 2.171 4.643 -2.431 0.775 1.657 -2.273 0.724 1.549 9 H 1 0.5719 -0.3552 0.7394 -0.6582 0.3394 0.672 0.4897 0.871 0.0397 -0.0118 0.0042 0.0075 -6.28 2.26 4.02 -2.241 0.806 1.434 -2.095 0.754 1.341 10 H 1 -0.3511 0.9321 0.0892 0.4702 0.0931 0.8776 0.8097 0.3501 -0.471 -0.0417 0.0182 0.0235 -5.602 2.444 3.158 -1.999 0.872 1.127 -1.869 0.815 1.053 11 C 13 0.7083 0.7054 -0.0251 -0.2876 0.321 0.9023 0.6446 -0.6319 0.4303 -0.0054 -2.0E-4 0.0057 -2.89 -0.131 3.021 -1.031 -0.047 1.078 -0.964 -0.044 1.008 12 H 1 0.081 0.2478 0.9654 0.4913 0.8328 -0.255 0.8672 -0.4949 0.0543 -0.0047 4.0E-4 0.0043 -2.494 0.218 2.276 -0.89 0.078 0.812 -0.832 0.073 0.759 13 H 1 -0.4632 0.8862 0.0086 -0.225 -0.127 0.966 0.8572 0.4456 0.2582 -0.0043 8.0E-4 0.0035 -2.296 0.449 1.846 -0.819 0.16 0.659 -0.766 0.15 0.616 14 H 1 0.6584 -0.6562 -0.3686 -0.0731 -0.5432 0.8364 0.7491 0.5237 0.4057 -0.7712 0.3716 0.3995 -103.484 49.87 53.614 -36.926 17.795 19.131 -34.519 16.635 17.884 15 C 13 0.151 0.5514 0.8205 -0.3529 0.8054 -0.4763 0.9234 0.2176 -0.3162 -0.2778 -0.2293 0.5071 -37.278 -30.766 68.044 -13.302 -10.978 24.28 -12.435 -10.262 22.697 16 C 13 0.0654 0.8476 0.5267 0.9971 -0.0763 -0.0011 -0.0392 -0.5252 0.8501 -0.0327 -7.0E-4 0.0334 -17.449 -0.37 17.819 -6.226 -0.132 6.358 -5.82 -0.123 5.944 17 H 1 0.9348 0.2773 -0.2218 0.1986 0.1095 0.9739 -0.2944 0.9545 -0.0473 -0.2135 0.0917 0.1218 -28.645 12.303 16.342 -10.221 4.39 5.831 -9.555 4.104 5.451 18 C 13 0.7309 0.6824 0.0078 0.099 -0.1173 0.9882 -0.6752 0.7215 0.1533 -0.2719 -0.2658 0.5377 -36.482 -35.667 72.149 -13.018 -12.727 25.745 -12.169 -11.897 24.066 19 C 13 0.502 0.3177 0.8044 -0.5783 -0.5682 0.5854 -0.643 0.7591 0.1015 -0.0357 -0.0253 0.061 -4.793 -3.394 8.187 -1.71 -1.211 2.921 -1.599 -1.132 2.731 20 C 13 0.1388 -0.1941 0.9711 0.6184 0.7829 0.0681 0.7735 -0.5911 -0.2287 -0.0091 -0.0041 0.0132 -4.856 -2.201 7.057 -1.733 -0.785 2.518 -1.62 -0.734 2.354 21 H 1 0.3623 0.3845 0.8491 0.4044 0.7559 -0.5149 0.8398 -0.5299 -0.1183 -0.0139 0.0028 0.0111 -7.392 1.476 5.915 -2.637 0.527 2.111 -2.466 0.492 1.973 22 H 1 0.7551 0.6063 0.2495 -0.6179 0.7853 -0.0387 -0.2194 -0.1249 0.9676 -0.036 -0.0024 0.0384 -19.21 -1.259 20.469 -6.855 -0.449 7.304 -6.408 -0.42 6.828 23 H 1 -0.4907 -0.5816 0.6488 -0.5494 0.7845 0.2876 0.6763 0.2153 0.7045 -0.0348 -0.0021 0.0369 -18.559 -1.13 19.689 -6.622 -0.403 7.025 -6.19 -0.377 6.567 24 H 1 0.7922 0.2134 0.5717 -0.5257 0.7144 0.4619 -0.3098 -0.6664 0.6781 -0.008 -0.001 0.009 -4.289 -0.539 4.828 -1.53 -0.192 1.723 -1.431 -0.18 1.611 25 H 1 -7.76460232e-02 -2.38867069e-01 -1.85831820e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 1 1 1 1 1 1 -0.000000252 0.000000561 -0.000000414 0.000000631 0.000000403 0.000000890 0.000000237 0.000001076 -0.000000119 -0.000000838 0.000000016 -0.000001468 -0.000001013 0.000001150 -0.000001281 0.000000020 0.000000359 0.000000097 -0.000000326 0.000001633 -0.000000037 0.000000497 0.000001508 0.000000277 -0.000000035 0.000001270 0.000000557 -0.000000360 0.000002030 -0.000000205 0.000000911 -0.000000172 0.000000802 0.000000850 -0.000000027 0.000001350 0.000000671 -0.000000522 0.000001124 0.000000416 0.000001795 0.000001055 -0.000000665 0.000000548 -0.000000332 -0.000000663 -0.000000151 -0.000000784 0.000000018 -0.000001286 0.000000254 0.000000744 -0.000001067 0.000000061 0.000000287 -0.000000994 0.000000630 -0.000000362 -0.000000665 -0.000000824 0.000000300 -0.000000175 0.000000394 0.000000500 -0.000001476 0.000000645 0.000000042 -0.000000832 -0.000000296 -0.000000254 -0.000002301 -0.000000396 -0.000000462 -0.000001927 -0.000000632 -0.000000894 -0.000000755 -0.000001349 0.000002301 0.000000857 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -390.000364364967 -390.039707835431 -0.039343470464 -390.089622371621 -0.049914536190 -390.095128269401 -0.005505897780 -390.096999777128 -0.001871507727 -390.097507045910 -0.000507268782 -390.097755308100 -0.000248262191 -390.097883051067 -0.000127742967 -390.097964297476 -0.000081246409 -390.097994731270 -0.000030433794 -390.097998158043 -0.000003426773 -390.097998496519 -0.000000338475 -390.097980176041 0.000018320478 -390.097980463373 -0.000000287333 -390.097980484806 -0.000000021433 -390.097980493564 -0.000000008758 -390.097980498581 -0.000000005017 -390.097980501093 -0.000000002512 -390.097980502376 -0.000000001283 -390.097980502778 -0.000000000402 -390.097980502925 -0.000000000147 -390.097980503021 -0.000000000096 -390.097980503070 -0.000000000049 -390.097980503085 -0.000000000015 -390.097980503079 0.000000000006 -390.097980503 25 0.5086 3.852235784681e+02 -1.981079146802e+03 6.655070373929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.5086 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -389.998896330197 -390.039705365161 -0.040809034964 -390.093007351249 -0.053301986088 -390.099045426506 -0.006038075258 -390.101343708061 -0.002298281555 -390.102087702055 -0.000743993994 -390.102509470729 -0.000421768674 -390.102786286497 -0.000276815768 -390.102941864145 -0.000155577648 -390.102995303887 -0.000053439742 -390.103003573988 -0.000008270101 -390.103004973176 -0.000001399188 -390.102966127719 0.000038845457 -390.102966381603 -0.000000253884 -390.102966407534 -0.000000025931 -390.102966423801 -0.000000016267 -390.102966432182 -0.000000008381 -390.102966435960 -0.000000003778 -390.102966436697 -0.000000000736 -390.102966436784 -0.000000000088 -390.102966436822 -0.000000000037 -390.102966436856 -0.000000000034 -390.102966436886 -0.000000000030 -390.102966436913 -0.000000000026 -390.102966436922 -0.000000000010 -390.102966436926 -0.000000000004 -390.102966437 26 0.3678 3.852394872978e+02 -1.981434253282e+03 6.656657978994e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.3678 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -389.999876672155 -390.042065276448 -0.042188604293 -390.098304220412 -0.056238943964 -390.104700788849 -0.006396568437 -390.107327000160 -0.002626211311 -390.108213491442 -0.000886491282 -390.108814140307 -0.000600648864 -390.109256825887 -0.000442685581 -390.109441894536 -0.000185068649 -390.109510120438 -0.000068225902 -390.109525532738 -0.000015412300 -390.109528462762 -0.000002930024 -390.109528745014 -0.000000282251 -390.109492578192 0.000036166821 -390.109492835763 -0.000000257570 -390.109492857329 -0.000000021566 -390.109492865718 -0.000000008389 -390.109492875105 -0.000000009387 -390.109492884558 -0.000000009453 -390.109492897763 -0.000000013205 -390.109492910831 -0.000000013069 -390.109492912619 -0.000000001787 -390.109492912840 -0.000000000222 -390.109492912855 -0.000000000014 -390.109492912860 -0.000000000006 -390.109492913 25 0.2664 3.852650166267e+02 -1.981786401194e+03 6.658160250774e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.2664 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.002674309660 -390.045952893803 -0.043278584143 -390.104277534921 -0.058324641118 -390.110913262361 -0.006635727440 -390.113803044699 -0.002889782338 -390.114771505258 -0.000968460558 -390.115543921645 -0.000772416387 -390.116133472495 -0.000589550851 -390.116331376093 -0.000197903598 -390.116410526313 -0.000079150220 -390.116436465561 -0.000025939249 -390.116441722014 -0.000005256453 -390.116442651426 -0.000000929412 -390.116420160312 0.000022491114 -390.116420455424 -0.000000295112 -390.116420475749 -0.000000020325 -390.116420486407 -0.000000010658 -390.116420493505 -0.000000007098 -390.116420500557 -0.000000007052 -390.116420509894 -0.000000009337 -390.116420520508 -0.000000010614 -390.116420530662 -0.000000010154 -390.116420536912 -0.000000006250 -390.116420537324 -0.000000000413 -390.116420537347 -0.000000000023 -390.116420537346 0.000000000001 -390.116420537 26 0.1969 3.852945144659e+02 -1.982067685258e+03 6.659282632489e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.1969 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.006169348140 -390.050280088825 -0.044110740685 -390.109999005181 -0.059718916356 -390.116826827201 -0.006827822020 -390.119959897946 -0.003133070745 -390.121014083926 -0.001054185980 -390.121958011928 -0.000943928002 -390.122644441772 -0.000686429844 -390.122854224996 -0.000209783223 -390.122934080177 -0.000079855181 -390.122970386234 -0.000036306057 -390.122978044845 -0.000007658611 -390.122980262646 -0.000002217801 -390.122980448299 -0.000000185653 -390.122952351505 0.000028096794 -390.122952613880 -0.000000262375 -390.122952636936 -0.000000023057 -390.122952647184 -0.000000010247 -390.122952659259 -0.000000012075 -390.122952670362 -0.000000011104 -390.122952696569 -0.000000026206 -390.122952743816 -0.000000047247 -390.122952769633 -0.000000025817 -390.122952773056 -0.000000003423 -390.122952773228 -0.000000000173 -390.122952773234 -0.000000000005 -390.122952773236 -0.000000000002 -390.122952773 27 0.1445 3.853259476969e+02 -1.982234933601e+03 6.659829672398e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.1445 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.009140723214 -390.053978226513 -0.044837503299 -390.114855451626 -0.060877225113 -390.121801555513 -0.006946103886 -390.125173855667 -0.003372300154 -390.126324992934 -0.001151137266 -390.127410410110 -0.001085417176 -390.128156591411 -0.000746181301 -390.128386419181 -0.000229827771 -390.128464278071 -0.000077858890 -390.128510377528 -0.000046099457 -390.128521563422 -0.000011185894 -390.128525041799 -0.000003478378 -390.128525694175 -0.000000652376 -390.128491908161 0.000033786014 -390.128492138731 -0.000000230569 -390.128492150070 -0.000000011340 -390.128492156704 -0.000000006634 -390.128492161338 -0.000000004634 -390.128492165955 -0.000000004617 -390.128492174417 -0.000000008462 -390.128492196244 -0.000000021827 -390.128492221448 -0.000000025204 -390.128492233591 -0.000000012143 -390.128492234518 -0.000000000927 -390.128492234556 -0.000000000038 -390.128492234557 -0.000000000001 -390.128492235 27 0.0981 3.853583380135e+02 -1.982219280784e+03 6.659466743150e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.0981 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.010759318803 -390.056283621284 -0.045524302482 -390.118159326401 -0.061875705117 -390.125337982271 -0.007178655870 -390.128956685103 -0.003618702832 -390.130218591838 -0.001261906736 -390.131447639368 -0.001229047529 -390.132227361491 -0.000779722123 -390.132475879207 -0.000248517716 -390.132568086492 -0.000092207285 -390.132626496786 -0.000058410294 -390.132643545250 -0.000017048465 -390.132650238475 -0.000006693225 -390.132651751068 -0.000001512593 -390.132652095001 -0.000000343933 -390.132622530878 0.000029564123 -390.132622777018 -0.000000246141 -390.132622805149 -0.000000028131 -390.132622819379 -0.000000014229 -390.132622837171 -0.000000017793 -390.132622857593 -0.000000020422 -390.132622902024 -0.000000044431 -390.132623047821 -0.000000145796 -390.132623221654 -0.000000173833 -390.132623282692 -0.000000061039 -390.132623287574 -0.000000004882 -390.132623287712 -0.000000000138 -390.132623287717 -0.000000000005 -390.132623287719 -0.000000000002 -390.132623288 29 0.0562 3.853886445230e+02 -1.981850621451e+03 6.657367329843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.0562 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.011259649628 -390.057340062917 -0.046080413288 -390.120123611658 -0.062783548741 -390.127563974811 -0.007440363154 -390.131400971552 -0.003836996741 -390.132773451038 -0.001372479485 -390.134115710018 -0.001342258980 -390.134943588160 -0.000827878142 -390.135214044815 -0.000270456655 -390.135323734827 -0.000109690012 -390.135403486670 -0.000079751842 -390.135434058947 -0.000030572277 -390.135455094709 -0.000021035763 -390.135462375808 -0.000007281099 -390.135467305283 -0.000004929475 -390.135469846171 -0.000002540888 -390.135472272879 -0.000002426708 -390.135472792079 -0.000000519200 -390.135473317667 -0.000000525588 -390.135474085897 -0.000000768230 -390.135428361302 0.000045724595 -390.135428600547 -0.000000239244 -390.135428604825 -0.000000004278 -390.135428617265 -0.000000012440 -390.135428618618 -0.000000001353 -390.135428619315 -0.000000000697 -390.135428620030 -0.000000000715 -390.135428620665 -0.000000000635 -390.135428621156 -0.000000000491 -390.135428621211 -0.000000000055 -390.135428619486 0.000000001724 -390.135428619875 -0.000000000388 -390.135428620220 -0.000000000346 -390.135428617584 0.000000002636 -390.135428616660 0.000000000924 -390.135428593980 0.000000022680 -390.135428569702 0.000000024278 -390.135428453203 0.000000116499 -390.135428444473 0.000000008731 -390.135428374280 0.000000070193 -390.135428357591 0.000000016690 -390.135428377332 -0.000000019742 -390.135428357658 0.000000019675 -390.135428357652 0.000000000006 -390.135428357652 0.000000000000 -390.135428357652 0.000000000000 -390.135428357656 -0.000000000004 -390.135428358 47 -0.0000 3.853990233981e+02 -1.980773680032e+03 6.651866602266e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.010514710516 -390.057151153264 -0.046636442748 -390.121224778592 -0.064073625328 -390.128899075663 -0.007674297071 -390.133001692838 -0.004102617176 -390.134502837912 -0.001501145074 -390.135982855069 -0.001480017157 -390.136890512526 -0.000907657457 -390.137222313400 -0.000331800874 -390.137356514732 -0.000134201332 -390.137470029306 -0.000113514574 -390.137512170739 -0.000042141432 -390.137543027790 -0.000030857051 -390.137556203944 -0.000013176154 -390.137561557744 -0.000005353800 -390.137564183787 -0.000002626043 -390.137564711144 -0.000000527357 -390.137564255442 0.000000455702 -390.137564678885 -0.000000423443 -390.137564710396 -0.000000031510 -390.137521936049 0.000042774346 -390.137522120364 -0.000000184315 -390.137522124226 -0.000000003861 -390.137522127246 -0.000000003020 -390.137522127641 -0.000000000395 -390.137522127801 -0.000000000160 -390.137522127962 -0.000000000161 -390.137522128134 -0.000000000173 -390.137522128402 -0.000000000267 -390.137522129789 -0.000000001387 -390.137522134192 -0.000000004403 -390.137522136409 -0.000000002218 -390.137522136512 -0.000000000102 -390.137522136517 -0.000000000005 -390.137522136515 0.000000000002 -390.137522137 35 -0.0000 3.853961215961e+02 -1.979212241080e+03 6.644048397698e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.013806140902 -390.060053408615 -0.046247267713 -390.123421365838 -0.063367957223 -390.130959582050 -0.007538216212 -390.135002445152 -0.004042863102 -390.136463574348 -0.001461129196 -390.137870164584 -0.001406590236 -390.138693386947 -0.000823222363 -390.138995511668 -0.000302124721 -390.139113263590 -0.000117751922 -390.139200508100 -0.000087244510 -390.139241441624 -0.000040933524 -390.139265576981 -0.000024135357 -390.139274485017 -0.000008908036 -390.139283729827 -0.000009244811 -390.139287032989 -0.000003303161 -390.139290278339 -0.000003245350 -390.139291194434 -0.000000916095 -390.139289093059 0.000002101374 -390.139290962931 -0.000001869872 -390.139291232111 -0.000000269180 -390.139255999752 0.000035232359 -390.139256192442 -0.000000192690 -390.139256194845 -0.000000002404 -390.139256202648 -0.000000007803 -390.139256203359 -0.000000000712 -390.139256203943 -0.000000000584 -390.139256204582 -0.000000000639 -390.139256205557 -0.000000000975 -390.139256208307 -0.000000002750 -390.139256224073 -0.000000015765 -390.139256254872 -0.000000030799 -390.139256267943 -0.000000013071 -390.139256268730 -0.000000000787 -390.139256268788 -0.000000000058 -390.139256268791 -0.000000000003 -390.139256268792 -0.000000000001 -390.139256269 37 -0.0000 3.853654096895e+02 -1.977137737136e+03 6.633838447260e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.011276732921 -390.058356478112 -0.047079745191 -390.123691644529 -0.065335166417 -390.131476073601 -0.007784429072 -390.135850302829 -0.004374229228 -390.137483332162 -0.001633029333 -390.139111850072 -0.001628517910 -390.140056015660 -0.000944165588 -390.140419164232 -0.000363148571 -390.140566091903 -0.000146927672 -390.140693077085 -0.000126985182 -390.140741111656 -0.000048034570 -390.140769737682 -0.000028626027 -390.140782004410 -0.000012266727 -390.140783173722 -0.000001169312 -390.140783521299 -0.000000347577 -390.140749463096 0.000034058203 -390.140749663325 -0.000000200229 -390.140749668160 -0.000000004835 -390.140749670027 -0.000000001868 -390.140749670304 -0.000000000276 -390.140749670449 -0.000000000146 -390.140749670602 -0.000000000153 -390.140749670825 -0.000000000223 -390.140749671295 -0.000000000469 -390.140749672881 -0.000000001586 -390.140749674666 -0.000000001785 -390.140749674942 -0.000000000276 -390.140749674954 -0.000000000012 -390.140749674956 -0.000000000002 -390.140749675 30 -0.0000 3.853757165553e+02 -1.975751560880e+03 6.626827319565e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.016196961973 -390.062408124361 -0.046211162387 -390.126049649554 -0.063641525193 -390.133454744782 -0.007405095228 -390.137592126493 -0.004137381711 -390.139097185624 -0.001505059131 -390.140526633269 -0.001429447645 -390.141325927019 -0.000799293751 -390.141620187552 -0.000294260533 -390.141732421119 -0.000112233567 -390.141821197495 -0.000088776376 -390.141856592256 -0.000035394761 -390.141884759696 -0.000028167440 -390.141895150507 -0.000010390810 -390.141901869813 -0.000006719306 -390.141905046712 -0.000003176900 -390.141907387088 -0.000002340376 -390.141870940134 0.000036446955 -390.141871160163 -0.000000220029 -390.141871161630 -0.000000001467 -390.141871185299 -0.000000023669 -390.141871186898 -0.000000001598 -390.141871188129 -0.000000001231 -390.141871189572 -0.000000001443 -390.141871191262 -0.000000001690 -390.141871193354 -0.000000002092 -390.141871201415 -0.000000008061 -390.141871250033 -0.000000048617 -390.141871320645 -0.000000070613 -390.141871332803 -0.000000012158 -390.141871334087 -0.000000001284 -390.141871334144 -0.000000000056 -390.141871334139 0.000000000004 -390.141871334 33 0.0000 3.853337572634e+02 -1.973540563113e+03 6.616015099237e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.013328941197 -390.060374816177 -0.047045874980 -390.126094009468 -0.065719193290 -390.133729705106 -0.007635695639 -390.138228769413 -0.004499064306 -390.139916518689 -0.001687749276 -390.141555819322 -0.001639300633 -390.142479401714 -0.000923582392 -390.142870702045 -0.000391300331 -390.142997341832 -0.000126639787 -390.143109072035 -0.000111730202 -390.143149012959 -0.000039940924 -390.143177198243 -0.000028185284 -390.143188500542 -0.000011302300 -390.143189395673 -0.000000895131 -390.143158789134 0.000030606539 -390.143159009099 -0.000000219965 -390.143159015566 -0.000000006467 -390.143159018938 -0.000000003372 -390.143159020515 -0.000000001577 -390.143159021922 -0.000000001407 -390.143159023722 -0.000000001800 -390.143159029052 -0.000000005330 -390.143159043297 -0.000000014245 -390.143159059350 -0.000000016053 -390.143159062897 -0.000000003548 -390.143159063031 -0.000000000134 -390.143159063034 -0.000000000002 -390.143159063 28 -0.0000 3.853461828851e+02 -1.972319531763e+03 6.609818864257e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.015646122799 -390.062402319751 -0.046756196952 -390.127460301782 -0.065057982032 -390.135040879443 -0.007580577660 -390.139478450288 -0.004437570845 -390.141135664700 -0.001657214412 -390.142706121482 -0.001570456782 -390.143582128781 -0.000876007299 -390.143954729640 -0.000372600859 -390.144077169981 -0.000122440341 -390.144178875202 -0.000101705222 -390.144212511877 -0.000033636675 -390.144243482962 -0.000030971085 -390.144250308143 -0.000006825181 -390.144256086842 -0.000005778699 -390.144257041510 -0.000000954668 -390.144257236064 -0.000000194554 -390.144233505626 0.000023730437 -390.144233732765 -0.000000227139 -390.144233737014 -0.000000004248 -390.144233742495 -0.000000005481 -390.144233743237 -0.000000000742 -390.144233743629 -0.000000000392 -390.144233743992 -0.000000000364 -390.144233744648 -0.000000000656 -390.144233746474 -0.000000001826 -390.144233751366 -0.000000004892 -390.144233755006 -0.000000003640 -390.144233755333 -0.000000000327 -390.144233755338 -0.000000000005 -390.144233755340 -0.000000000001 -390.144233755 31 -0.0000 3.853325862149e+02 -1.970456944585e+03 6.600570744717e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.016398473436 -390.063081695417 -0.046683221981 -390.128348703041 -0.065267007624 -390.135867763313 -0.007519060272 -390.140373949737 -0.004506186425 -390.142073764011 -0.001699814273 -390.143668721670 -0.001594957660 -390.144550643843 -0.000881922173 -390.144932500539 -0.000381856696 -390.145072151504 -0.000139650965 -390.145176419055 -0.000104267551 -390.145229766602 -0.000053347547 -390.145245192440 -0.000015425838 -390.145250184098 -0.000004991659 -390.145250686505 -0.000000502407 -390.145250855551 -0.000000169046 -390.145250932265 -0.000000076714 -390.145220179518 0.000030752747 -390.145220417256 -0.000000237738 -390.145220422170 -0.000000004914 -390.145220424837 -0.000000002667 -390.145220425224 -0.000000000387 -390.145220425294 -0.000000000070 -390.145220425330 -0.000000000036 -390.145220425377 -0.000000000048 -390.145220425433 -0.000000000056 -390.145220425589 -0.000000000156 -390.145220426058 -0.000000000468 -390.145220426358 -0.000000000300 -390.145220426371 -0.000000000014 -390.145220426370 0.000000000001 -390.145220426 31 -0.0000 3.853115768682e+02 -1.968626217613e+03 6.591516773151e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.014946754528 -390.062189944799 -0.047243190271 -390.128381551848 -0.066191607049 -390.136097937669 -0.007716385821 -390.140753842345 -0.004655904676 -390.142527303113 -0.001773460768 -390.144211022590 -0.001683719477 -390.145145654653 -0.000934632063 -390.145552214211 -0.000406559559 -390.145710965123 -0.000158750912 -390.145817096621 -0.000106131498 -390.145866603502 -0.000049506881 -390.145881454195 -0.000014850693 -390.145884436247 -0.000002982052 -390.145859037516 0.000025398731 -390.145859291105 -0.000000253590 -390.145859304717 -0.000000013612 -390.145859311285 -0.000000006568 -390.145859317560 -0.000000006275 -390.145859323059 -0.000000005499 -390.145859335568 -0.000000012509 -390.145859382809 -0.000000047242 -390.145859437666 -0.000000054857 -390.145859451220 -0.000000013553 -390.145859451844 -0.000000000625 -390.145859451852 -0.000000000008 -390.145859451851 0.000000000000 -390.145859452 27 -0.0000 3.853457085263e+02 -1.967355162932e+03 6.584965709426e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.018049000040 -390.064610612493 -0.046561612453 -390.129750532282 -0.065139919789 -390.137314785675 -0.007564253393 -390.141865805420 -0.004551019745 -390.143591006727 -0.001725201307 -390.145170654011 -0.001579647284 -390.146036893582 -0.000866239571 -390.146411470483 -0.000374576901 -390.146560803302 -0.000149332819 -390.146653638805 -0.000092835503 -390.146699860897 -0.000046222092 -390.146729809756 -0.000029948858 -390.146737028287 -0.000007218531 -390.146739354406 -0.000002326119 -390.146739746564 -0.000000392158 -390.146727498548 0.000012248016 -390.146727768070 -0.000000269522 -390.146727775255 -0.000000007185 -390.146727778518 -0.000000003263 -390.146727779085 -0.000000000566 -390.146727779332 -0.000000000248 -390.146727779550 -0.000000000217 -390.146727779828 -0.000000000278 -390.146727780243 -0.000000000415 -390.146727781673 -0.000000001430 -390.146727784481 -0.000000002808 -390.146727785004 -0.000000000523 -390.146727785024 -0.000000000020 -390.146727785025 -0.000000000000 -390.146727785 30 -0.0000 3.852898717926e+02 -1.965314007545e+03 6.575063777508e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.017534454925 -390.064365430283 -0.046830975358 -390.130105407588 -0.065739977306 -390.137752665861 -0.007647258272 -390.142407773603 -0.004655107742 -390.144183129782 -0.001775356179 -390.145814309275 -0.001631179493 -390.146709021393 -0.000894712118 -390.147091130906 -0.000382109513 -390.147241474150 -0.000150343244 -390.147339795695 -0.000098321545 -390.147392403872 -0.000052608177 -390.147421937544 -0.000029533671 -390.147428304216 -0.000006366672 -390.147428673160 -0.000000368944 -390.147426789384 0.000001883776 -390.147427026167 -0.000000236783 -390.147427034247 -0.000000008080 -390.147427037776 -0.000000003529 -390.147427040518 -0.000000002742 -390.147427043017 -0.000000002499 -390.147427048241 -0.000000005224 -390.147427073348 -0.000000025107 -390.147427104757 -0.000000031410 -390.147427113092 -0.000000008335 -390.147427113729 -0.000000000637 -390.147427113747 -0.000000000018 -390.147427113747 0.000000000000 -390.147427114 28 0.0000 3.852981091533e+02 -1.963778298649e+03 6.567324427093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.018049653359 -390.064882183670 -0.046832530311 -390.130681623879 -0.065799440209 -390.138288205617 -0.007606581737 -390.142966933406 -0.004678727789 -390.144753341619 -0.001786408214 -390.146372753992 -0.001619412373 -390.147263840474 -0.000891086482 -390.147630943815 -0.000367103341 -390.147786907736 -0.000155963921 -390.147900905519 -0.000113997783 -390.147950918141 -0.000050012621 -390.147978854588 -0.000027936447 -390.147984707943 -0.000005853355 -390.147990002952 -0.000005295008 -390.147990254053 -0.000000251101 -390.147990262086 -0.000000008033 -390.147990265600 -0.000000003514 -390.147990267770 -0.000000002171 -390.147990269418 -0.000000001647 -390.147990272382 -0.000000002964 -390.147990279330 -0.000000006948 -390.147990292572 -0.000000013242 -390.147990312722 -0.000000020150 -390.147990317453 -0.000000004731 -390.147990317549 -0.000000000096 -390.147990317548 0.000000000001 -390.147990318 27 -0.0000 3.853043956566e+02 -1.962279578578e+03 6.559779744561e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.018962258143 -390.065621100592 -0.046658842449 -390.131269955376 -0.065648854783 -390.138840431629 -0.007570476253 -390.143526905302 -0.004686473673 -390.145317842999 -0.001790937697 -390.146927231815 -0.001609388816 -390.147810364528 -0.000883132712 -390.148161690299 -0.000351325772 -390.148328088344 -0.000166398044 -390.148441534807 -0.000113446463 -390.148492966001 -0.000051431194 -390.148520660543 -0.000027694542 -390.148525869559 -0.000005209015 -390.148539993611 -0.000014124052 -390.148540252555 -0.000000258944 -390.148540261323 -0.000000008768 -390.148540266545 -0.000000005222 -390.148540269541 -0.000000002996 -390.148540272291 -0.000000002750 -390.148540277542 -0.000000005251 -390.148540292436 -0.000000014895 -390.148540318480 -0.000000026044 -390.148540343970 -0.000000025490 -390.148540347989 -0.000000004019 -390.148540348059 -0.000000000070 -390.148540348055 0.000000000004 -390.148540348 27 -0.0000 3.852743866816e+02 -1.960494720356e+03 6.551005773232e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.019438079535 -390.066085333923 -0.046647254388 -390.131677741196 -0.065592407273 -390.139247431690 -0.007569690494 -390.143930498832 -0.004683067142 -390.145725516789 -0.001795017957 -390.147343073088 -0.001617556298 -390.148232594275 -0.000889521187 -390.148582203086 -0.000349608811 -390.148747777329 -0.000165574242 -390.148863928268 -0.000116150939 -390.148918074216 -0.000054145949 -390.148945978088 -0.000027903872 -390.148950910896 -0.000004932808 -390.148967277208 -0.000016366311 -390.148967531476 -0.000000254269 -390.148967541827 -0.000000010350 -390.148967546175 -0.000000004348 -390.148967550013 -0.000000003839 -390.148967554097 -0.000000004084 -390.148967559717 -0.000000005619 -390.148967578817 -0.000000019101 -390.148967606629 -0.000000027811 -390.148967632530 -0.000000025902 -390.148967635780 -0.000000003250 -390.148967635847 -0.000000000066 -390.148967635849 -0.000000000002 -390.148967636 27 -0.0000 3.852952269279e+02 -1.959058801976e+03 6.543709901872e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.019194979835 -390.065957266395 -0.046762286561 -390.131914794149 -0.065957527754 -390.139520959080 -0.007606164931 -390.144285727564 -0.004764768483 -390.146111352222 -0.001825624658 -390.147736673134 -0.001625320913 -390.148639329600 -0.000902656465 -390.148988182564 -0.000348852964 -390.149176344041 -0.000188161477 -390.149301961401 -0.000125617360 -390.149353981401 -0.000052020001 -390.149378858118 -0.000024876717 -390.149382017761 -0.000003159643 -390.149401967151 -0.000019949389 -390.149402187792 -0.000000220641 -390.149402194712 -0.000000006920 -390.149402197324 -0.000000002612 -390.149402199158 -0.000000001834 -390.149402200665 -0.000000001507 -390.149402202995 -0.000000002330 -390.149402210311 -0.000000007315 -390.149402224155 -0.000000013844 -390.149402235920 -0.000000011765 -390.149402238350 -0.000000002429 -390.149402238401 -0.000000000051 -390.149402238401 -0.000000000000 -390.149402238 27 -0.0000 3.852663799890e+02 -1.957452289073e+03 6.535812649101e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.020410418316 -390.066913805216 -0.046503386901 -390.132498468989 -0.065584663773 -390.140035997646 -0.007537528657 -390.144765925662 -0.004729928016 -390.146575879656 -0.001809953994 -390.148178957934 -0.001603078278 -390.149070518546 -0.000891560612 -390.149411795642 -0.000341277096 -390.149610470618 -0.000198674976 -390.149727846730 -0.000117376112 -390.149780359598 -0.000052512868 -390.149808507806 -0.000028148208 -390.149813445364 -0.000004937558 -390.149813587718 -0.000000142354 -390.149834909647 -0.000021321928 -390.149835146809 -0.000000237163 -390.149835155280 -0.000000008470 -390.149835158993 -0.000000003713 -390.149835161589 -0.000000002596 -390.149835164239 -0.000000002650 -390.149835168423 -0.000000004184 -390.149835187114 -0.000000018691 -390.149835219167 -0.000000032054 -390.149835227062 -0.000000007894 -390.149835227716 -0.000000000655 -390.149835227740 -0.000000000024 -390.149835227735 0.000000000005 -390.149835228 28 -0.0000 3.852701613947e+02 -1.955915162992e+03 6.528096695322e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.019687240971 -390.066487428109 -0.046800187137 -390.132558270139 -0.066070842031 -390.140181667276 -0.007623397137 -390.144991829426 -0.004810162150 -390.146836945451 -0.001845116025 -390.148467172098 -0.001630226647 -390.149378858148 -0.000911686050 -390.149732429785 -0.000353571636 -390.149939125951 -0.000206696166 -390.150060290460 -0.000121164509 -390.150114597756 -0.000054307295 -390.150136513857 -0.000021916102 -390.150140452059 -0.000003938202 -390.150160098621 -0.000019646562 -390.150160380278 -0.000000281657 -390.150160388415 -0.000000008137 -390.150160393345 -0.000000004930 -390.150160395084 -0.000000001738 -390.150160396562 -0.000000001478 -390.150160398459 -0.000000001897 -390.150160403518 -0.000000005059 -390.150160414217 -0.000000010699 -390.150160425282 -0.000000011065 -390.150160428068 -0.000000002786 -390.150160428146 -0.000000000078 -390.150160428145 0.000000000001 -390.150160428 27 0.0000 3.852760870227e+02 -1.954523462320e+03 6.521077406140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.021809002147 -390.068015240723 -0.046206238576 -390.133257353082 -0.065242112359 -390.140708159460 -0.007450806378 -390.145411938369 -0.004703778909 -390.147201260026 -0.001789321658 -390.148775042641 -0.001573782615 -390.149665763047 -0.000890720406 -390.149996235975 -0.000330472928 -390.150187151160 -0.000190915185 -390.150308124667 -0.000120973507 -390.150363067753 -0.000054943086 -390.150389979460 -0.000026911707 -390.150395364150 -0.000005384689 -390.150395541850 -0.000000177701 -390.150413618532 -0.000018076682 -390.150413897408 -0.000000278876 -390.150413906584 -0.000000009176 -390.150413911172 -0.000000004587 -390.150413913779 -0.000000002607 -390.150413916334 -0.000000002555 -390.150413920155 -0.000000003820 -390.150413936359 -0.000000016205 -390.150413971478 -0.000000035119 -390.150413984733 -0.000000013255 -390.150413986161 -0.000000001428 -390.150413986219 -0.000000000057 -390.150413986215 0.000000000004 -390.150413986 28 -0.0000 3.852461927711e+02 -1.952631665170e+03 6.511785730420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.010665953197 -390.047910476309 -0.037244523112 -390.092117013288 -0.044206536979 -390.097131769147 -0.005014755859 -390.097967154063 -0.000835384917 -390.098177192971 -0.000210038907 -390.098217788542 -0.000040595571 -390.098227216092 -0.000009427551 -390.098230897300 -0.000003681208 -390.098232420976 -0.000001523675 -390.098192946980 0.000039473995 -390.098193201079 -0.000000254099 -390.098193232044 -0.000000030965 -390.098193247961 -0.000000015917 -390.098193259926 -0.000000011965 -390.098193264588 -0.000000004662 -390.098193265812 -0.000000001225 -390.098193265939 -0.000000000127 -390.098193265961 -0.000000000022 -390.098193265956 0.000000000005 -390.098193266 20 0.8140 3.852067001068e+02 -1.980468474292e+03 6.652224974473e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.8140 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.018908246000 -390.055713069022 -0.036804823023 -390.098567911786 -0.042854842764 -390.103667824159 -0.005099912373 -390.104298710592 -0.000630886433 -390.104483124855 -0.000184414263 -390.104502698505 -0.000019573650 -390.104506044419 -0.000003345914 -390.104455379259 0.000050665160 -390.104455750226 -0.000000370967 -390.104455818074 -0.000000067848 -390.104455845538 -0.000000027464 -390.104455863720 -0.000000018182 -390.104455865387 -0.000000001667 -390.104455865594 -0.000000000207 -390.104455865626 -0.000000000032 -390.104455865637 -0.000000000011 -390.104455865639 -0.000000000002 -390.104455866 18 0.9026 3.851969796923e+02 -1.980253325572e+03 6.651206274040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.028861950444 -390.065431782575 -0.036569832131 -390.107820347979 -0.042388565403 -390.112801773036 -0.004981425058 -390.113385144069 -0.000583371032 -390.113554911936 -0.000169767868 -390.113573655199 -0.000018743263 -390.113577682487 -0.000004027288 -390.113578703412 -0.000001020925 -390.113518064394 0.000060639018 -390.113518296557 -0.000000232163 -390.113518312239 -0.000000015682 -390.113518317135 -0.000000004895 -390.113518319249 -0.000000002114 -390.113518319757 -0.000000000508 -390.113518319895 -0.000000000138 -390.113518319928 -0.000000000033 -390.113518319930 -0.000000000002 -390.113518320 18 0.9490 3.851876915423e+02 -1.980180570248e+03 6.650854099896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9490 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.040379151029 -390.076641430291 -0.036262279262 -390.118452148169 -0.041810717877 -390.123204792101 -0.004752643933 -390.123756752982 -0.000551960881 -390.123894549464 -0.000137796481 -390.123911227114 -0.000016677650 -390.123914839308 -0.000003612194 -390.123854787152 0.000060052156 -390.123855096625 -0.000000309473 -390.123855141899 -0.000000045274 -390.123855158995 -0.000000017096 -390.123855168976 -0.000000009981 -390.123855170347 -0.000000001370 -390.123855170543 -0.000000000196 -390.123855170563 -0.000000000020 -390.123855170569 -0.000000000006 -390.123855171 17 0.9729 3.851775603405e+02 -1.980257474951e+03 6.651228651855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9729 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.053394105821 -390.088984426136 -0.035590320315 -390.129303603776 -0.040319177640 -390.133756874298 -0.004453270523 -390.134231743919 -0.000474869621 -390.134326376543 -0.000094632624 -390.134338316768 -0.000011940225 -390.134340603267 -0.000002286499 -390.134282050015 0.000058553253 -390.134282297071 -0.000000247057 -390.134282319783 -0.000000022711 -390.134282329880 -0.000000010098 -390.134282333737 -0.000000003856 -390.134282334354 -0.000000000618 -390.134282334449 -0.000000000094 -390.134282334459 -0.000000000011 -390.134282334 16 0.9860 3.851699548332e+02 -1.980503377959e+03 6.652418645224e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9860 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.067697262366 -390.102003690382 -0.034306428016 -390.139555347895 -0.037551657513 -390.143621628954 -0.004066281060 -390.143975292123 -0.000353663169 -390.144034601200 -0.000059309077 -390.144042112439 -0.000007511240 -390.143986831043 0.000055281396 -390.143987131347 -0.000000300304 -390.143987182844 -0.000000051497 -390.143987207138 -0.000000024294 -390.143987211858 -0.000000004721 -390.143987213255 -0.000000001397 -390.143987213340 -0.000000000085 -390.143987213347 -0.000000000007 -390.143987213348 -0.000000000001 -390.143987213 16 0.9936 3.851683340134e+02 -1.980932543043e+03 6.654480164610e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9936 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.082308694205 -390.114727065879 -0.032418371673 -390.148501509253 -0.033774443374 -390.152186320868 -0.003684811615 -390.152414043654 -0.000227722786 -390.152451564862 -0.000037521208 -390.152456246335 -0.000004681474 -390.152402156843 0.000054089493 -390.152402398341 -0.000000241498 -390.152402420759 -0.000000022418 -390.152402432528 -0.000000011769 -390.152402434075 -0.000000001548 -390.152402434437 -0.000000000361 -390.152402434473 -0.000000000036 -390.152402434475 -0.000000000003 -390.152402434 15 0.9982 3.851756729896e+02 -1.981557603983e+03 6.657460728169e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9982 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.094335181549 -390.125013879190 -0.030678697641 -390.155552452410 -0.030538573220 -390.158999587637 -0.003447135226 -390.159147797868 -0.000148210231 -390.159174296199 -0.000026498331 -390.159177701867 -0.000003405668 -390.159126381617 0.000051320250 -390.159126611549 -0.000000229932 -390.159126628075 -0.000000016525 -390.159126638732 -0.000000010658 -390.159126639577 -0.000000000844 -390.159126639810 -0.000000000234 -390.159126639833 -0.000000000023 -390.159126639835 -0.000000000002 -390.159126640 15 1.0010 3.851942052127e+02 -1.982391127857e+03 6.661410758072e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0010 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.099380737841 -390.129978127733 -0.030597389892 -390.160397365156 -0.030419237423 -390.163838318453 -0.003440953297 -390.163992006240 -0.000153687787 -390.164017609769 -0.000025603529 -390.164020960686 -0.000003350917 -390.163970217440 0.000050743247 -390.163970450905 -0.000000233465 -390.163970466834 -0.000000015929 -390.163970476663 -0.000000009829 -390.163970477641 -0.000000000978 -390.163970477860 -0.000000000219 -390.163970477887 -0.000000000027 -390.163970477892 -0.000000000004 -390.163970478 15 1.0026 3.852240229002e+02 -1.983428873855e+03 6.666310685837e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.097420484081 -390.129722572384 -0.032302088303 -390.163239485467 -0.033516913083 -390.166927957938 -0.003688472471 -390.167158436500 -0.000230478562 -390.167189068676 -0.000030632175 -390.167192871124 -0.000003802448 -390.167141007155 0.000051863969 -390.167141255152 -0.000000247997 -390.167141273306 -0.000000018153 -390.167141283443 -0.000000010138 -390.167141284779 -0.000000001336 -390.167141285037 -0.000000000258 -390.167141285067 -0.000000000030 -390.167141285069 -0.000000000001 -390.167141285 15 1.0034 3.852576584641e+02 -1.984546182871e+03 6.671591528835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0034 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.093767916498 -390.127881811995 -0.034113895497 -390.164894711991 -0.037012899996 -390.168880203347 -0.003985491356 -390.169199095800 -0.000318892453 -390.169235225032 -0.000036129231 -390.169239487276 -0.000004262244 -390.169189164737 0.000050322539 -390.169189430171 -0.000000265435 -390.169189450389 -0.000000020218 -390.169189460945 -0.000000010556 -390.169189462512 -0.000000001567 -390.169189462803 -0.000000000291 -390.169189462832 -0.000000000029 -390.169189462835 -0.000000000003 -390.169189463 15 1.0037 3.852797043516e+02 -1.985427824659e+03 6.675787877670e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0037 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.090831988429 -390.126256638681 -0.035424650252 -390.165953563606 -0.039696924924 -390.170175611661 -0.004222048055 -390.170567634666 -0.000392023006 -390.170608016549 -0.000040381883 -390.170612683482 -0.000004666933 -390.170565047574 0.000047635908 -390.170565332120 -0.000000284546 -390.170565354014 -0.000000021894 -390.170565364979 -0.000000010966 -390.170565366694 -0.000000001714 -390.170565367010 -0.000000000317 -390.170565367041 -0.000000000031 -390.170565367051 -0.000000000009 -390.170565367 15 1.0037 3.852950918766e+02 -1.986038793405e+03 6.678703420031e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0037 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.090863175549 -390.126560558713 -0.035697383164 -390.166843149509 -0.040282590796 -390.171115545613 -0.004272396104 -390.171523776772 -0.000408231159 -390.171565644890 -0.000041868119 -390.171570423724 -0.000004778834 -390.171522505417 0.000047918307 -390.171522809663 -0.000000304246 -390.171522832329 -0.000000022666 -390.171522843532 -0.000000011203 -390.171522845252 -0.000000001720 -390.171522845581 -0.000000000330 -390.171522845619 -0.000000000038 -390.171522845624 -0.000000000005 -390.171522846 15 1.0036 3.852854304104e+02 -1.986127159851e+03 6.679188787259e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.094170141728 -390.129108971345 -0.034938829617 -390.167501806336 -0.038392834991 -390.171705350495 -0.004203544159 -390.172060087121 -0.000354736626 -390.172100496327 -0.000040409206 -390.172105008296 -0.000004511969 -390.172047102576 0.000057905720 -390.172047407193 -0.000000304616 -390.172047429511 -0.000000022318 -390.172047440627 -0.000000011116 -390.172047442245 -0.000000001618 -390.172047442586 -0.000000000341 -390.172047442626 -0.000000000040 -390.172047442628 -0.000000000001 -390.172047443 15 1.0034 3.853112109056e+02 -1.986484973086e+03 6.680848549114e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0034 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.094884676040 -390.129694166626 -0.034809490586 -390.168030544604 -0.038336377977 -390.172181391940 -0.004150847336 -390.172536556087 -0.000355164147 -390.172577419090 -0.000040863003 -390.172581937136 -0.000004518046 -390.172523533767 0.000058403369 -390.172523836563 -0.000000302796 -390.172523858697 -0.000000022134 -390.172523869605 -0.000000010907 -390.172523871171 -0.000000001566 -390.172523871503 -0.000000000332 -390.172523871534 -0.000000000031 -390.172523871536 -0.000000000002 -390.172523872 15 1.0034 3.852667817186e+02 -1.985990995794e+03 6.678665875256e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0034 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.099057127869 -390.132800618603 -0.033743490734 -390.168669995214 -0.035869376611 -390.172732667087 -0.004062671874 -390.173020699404 -0.000288032317 -390.173057708872 -0.000037009468 -390.173061889617 -0.000004180746 -390.172999520175 0.000062369443 -390.172999822023 -0.000000301848 -390.172999843704 -0.000000021682 -390.172999854537 -0.000000010832 -390.172999856076 -0.000000001539 -390.172999856413 -0.000000000337 -390.172999856452 -0.000000000039 -390.172999856451 0.000000000000 -390.172999856 15 1.0031 3.852820858589e+02 -1.985793699568e+03 6.677629912652e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0031 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.096807568976 -390.131292456389 -0.034484887413 -390.168729880610 -0.037437424220 -390.172914343540 -0.004184462931 -390.173249420289 -0.000335076749 -390.173290295285 -0.000040874996 -390.173294764085 -0.000004468800 -390.173235914646 0.000058849439 -390.173236215283 -0.000000300637 -390.173236237132 -0.000000021849 -390.173236248136 -0.000000011005 -390.173236249714 -0.000000001577 -390.173236250056 -0.000000000342 -390.173236250095 -0.000000000039 -390.173236250102 -0.000000000007 -390.173236250 15 1.0029 3.852876901970e+02 -1.986293097747e+03 6.680081656264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0029 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.100160178790 -390.133654613700 -0.033494434910 -390.169183744839 -0.035529131139 -390.173160424109 -0.003976679270 -390.173441215594 -0.000280791485 -390.173477955350 -0.000036739755 -390.173482115490 -0.000004160141 -390.173430498284 0.000051617206 -390.173430806721 -0.000000308436 -390.173430827910 -0.000000021189 -390.173430838702 -0.000000010793 -390.173430840327 -0.000000001625 -390.173430840671 -0.000000000344 -390.173430840704 -0.000000000033 -390.173430840708 -0.000000000004 -390.173430841 15 1.0026 3.852683382061e+02 -1.985545807473e+03 6.676511333665e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.097459010016 -390.131839368906 -0.034380358890 -390.169124076775 -0.037284707869 -390.173275603239 -0.004151526464 -390.173609678782 -0.000334075543 -390.173650005395 -0.000040326613 -390.173654495841 -0.000004490446 -390.173616442152 0.000038053688 -390.173616754895 -0.000000312742 -390.173616776283 -0.000000021388 -390.173616787340 -0.000000011057 -390.173616789023 -0.000000001683 -390.173616789352 -0.000000000329 -390.173616789385 -0.000000000033 -390.173616789393 -0.000000000008 -390.173616789 15 1.0024 3.852766674134e+02 -1.985876009701e+03 6.678086179001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.100050875743 -390.133687018475 -0.033636142732 -390.169460234937 -0.035773216463 -390.173522219750 -0.004061984813 -390.173814952537 -0.000292732786 -390.173852787398 -0.000037834862 -390.173857075220 -0.000004287822 -390.173824167182 0.000032908038 -390.173824492130 -0.000000324947 -390.173824513481 -0.000000021352 -390.173824524489 -0.000000011008 -390.173824526277 -0.000000001788 -390.173824526617 -0.000000000340 -390.173824526663 -0.000000000045 -390.173824526663 -0.000000000000 -390.173824527 15 1.0020 3.852731204715e+02 -1.985877116231e+03 6.678133301840e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0020 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.099542538684 -390.133343435707 -0.033800897023 -390.169483249199 -0.036139813491 -390.173507059737 -0.004023810538 -390.173810715184 -0.000303655446 -390.173849886891 -0.000039171708 -390.173854282670 -0.000004395779 -390.173839578767 0.000014703903 -390.173839901025 -0.000000322258 -390.173839922890 -0.000000021865 -390.173839933959 -0.000000011070 -390.173839935887 -0.000000001927 -390.173839936230 -0.000000000343 -390.173839936268 -0.000000000038 -390.173839936279 -0.000000000011 -390.173839936 15 1.0015 3.852762657962e+02 -1.986483361938e+03 6.681151800563e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0015 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.102040483019 -390.135071864625 -0.033031381606 -390.169668931607 -0.034597066982 -390.173602733302 -0.003933801694 -390.173865060015 -0.000262326714 -390.173901692496 -0.000036632480 -390.173905858196 -0.000004165700 -390.173897951215 0.000007906981 -390.173898292424 -0.000000341208 -390.173898315003 -0.000000022580 -390.173898326359 -0.000000011356 -390.173898328444 -0.000000002085 -390.173898328801 -0.000000000356 -390.173898328841 -0.000000000040 -390.173898328847 -0.000000000006 -390.173898329 15 1.0009 3.852735598578e+02 -1.986293393837e+03 6.680197710209e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0009 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.101027255629 -390.134452424619 -0.033425168991 -390.169817246178 -0.035364821559 -390.173786397432 -0.003969151254 -390.174070382899 -0.000283985467 -390.174108024839 -0.000037641940 -390.174112345325 -0.000004320485 -390.174118410117 -0.000006064793 -390.174118762833 -0.000000352715 -390.174118787302 -0.000000024469 -390.174118799097 -0.000000011796 -390.174118801484 -0.000000002387 -390.174118801871 -0.000000000387 -390.174118801923 -0.000000000051 -390.174118801926 -0.000000000004 -390.174118802 15 1.0006 3.852768958918e+02 -1.986624830710e+03 6.681854004985e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.104881690741 -390.137111610021 -0.032229919280 -390.170095796891 -0.032984186870 -390.173853834389 -0.003758037499 -390.174071444835 -0.000217610446 -390.174105609241 -0.000034164405 -390.174109576706 -0.000003967465 -390.174124793903 -0.000015217197 -390.174125134146 -0.000000340243 -390.174125157895 -0.000000023749 -390.174125169565 -0.000000011670 -390.174125171830 -0.000000002264 -390.174125172215 -0.000000000385 -390.174125172255 -0.000000000040 -390.174125172266 -0.000000000011 -390.174125172 15 0.9994 3.852743353370e+02 -1.987077921730e+03 6.684128469777e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9994 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.100937613059 -390.134389381766 -0.033451768708 -390.169902524021 -0.035513142255 -390.173807152180 -0.003904628159 -390.174095770218 -0.000288618038 -390.174133910592 -0.000038140373 -390.174138282968 -0.000004372376 -390.174157684988 -0.000019402020 -390.174158047346 -0.000000362358 -390.174158074333 -0.000000026987 -390.174158086883 -0.000000012550 -390.174158089644 -0.000000002760 -390.174158090085 -0.000000000441 -390.174158090136 -0.000000000051 -390.174158090146 -0.000000000010 -390.174158090 15 0.9994 3.852863483244e+02 -1.987057528155e+03 6.683954213094e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9994 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 0.000 111.514 1.716 103.317 0.381 -1.249 106.321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H H H H C H H C H H H C C H C C C H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 1 1 1 1 1 1 0.00709 -0.06599 -0.05459 -0.00032 -0.00615 0.00029 -0.00036 0.00291 -0.00167 -0.00150 -0.04914 -0.00059 0.00035 -0.00149 -0.39128 0.01061 -0.00030 0.06593 0.19895 -0.04542 -0.00035 -0.00021 -0.01360 -0.01373 0.00114 0.01499 3.98489 -37.09439 -30.68454 -0.72162 -13.73729 0.64053 -0.81247 1.63717 -3.73259 -3.35158 -27.61914 -1.31612 0.77379 -3.33008 -219.93723 5.96209 -0.67955 37.05822 111.83094 -25.53203 -0.77492 -0.46890 -30.39168 -30.69047 2.55557 33.49183 1.42191 -13.23620 -10.94901 -0.25749 -4.90181 0.22856 -0.28991 0.58418 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