Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 (5D, 7F) def2SVP 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8118,-.0197,-.1734;1.546,-1.2235,-.6694;1.3175,1.0207,.328;2.9743,-1.1506,-.0845;1.0604,-2.1715,-.3832;1.5737,-1.2124,-1.7741;2.7418,1.306,.6406;3.5787,.2594,-.1414;2.939,-1.4816,.9677;3.63,-1.8587,-.6161;3.0536,2.3269,.3681;2.915,1.2089,1.7263;3.6435,.5794,-1.1956;4.6099,.2415,.2473;-1.156,-.1297,-.4012;-1.4933,1.368,-.3042;-3.0467,-.2036,-.5102;-1.4543,-.9962,.842;-.9304,-.6004,-1.3622;-3.0248,1.2726,-.1911;-.9619,1.8326,.5456;-1.1648,1.8831,-1.2182;-2.9645,-1.1871,.6371;-3.484,-.5244,-1.4627;-.8802,-1.9336,.8523;-1.186,-.4392,1.7533;-3.5704,1.8929,-.9154;-3.4131,1.5035,.8143;-3.602,-.9374,1.5023;-3.2154,-2.2081,.3156; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9671018.1.houk_pod_xgold.q/Gau-10796.inp" -scrdir="/work/9671018.1.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 G-TS-cyclohexyne-fo-2_00_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 30 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. -10.29378 -10.29316 -10.29214 -10.29117 -10.29032 -10.27887 -10.25850 -0.95883 -0.91888 -0.84407 -0.83022 -0.81500 -0.78013 -0.70374 -0.70163 -0.68868 -0.66647 -0.60119 -0.59248 -0.56402 -0.55285 -0.53643 -0.52419 -0.51105 -0.50544 -0.49554 -0.48437 -0.47058 -0.46232 -0.44721 -0.43313 -0.43088 -0.42036 -0.41231 -0.40422 -0.39229 -0.38156 -0.33502 -0.30828 -0.24306 0.01728 0.12328 0.12859 0.14691 0.15633 0.16520 0.17009 0.17524 0.18341 0.19675 0.19825 0.20494 0.21475 0.21674 0.22630 0.22819 0.24302 0.25238 0.25835 0.27063 0.28098 0.29085 0.29330 0.30237 0.31505 0.32232 0.34000 0.34581 0.35696 0.39987 0.41438 0.42024 0.44617 0.47945 0.50220 0.50719 0.52727 0.53427 0.54551 0.54625 0.56065 0.56748 0.58778 0.61204 0.62124 0.64951 0.65771 0.66073 0.66609 0.67639 0.68017 0.69013 0.70466 0.70897 0.71460 0.71986 0.73099 0.73334 0.74071 0.74583 0.75237 0.75636 0.76084 0.76789 0.77251 0.77585 0.77751 0.78108 0.78257 0.79489 0.79874 0.80161 0.80388 0.80740 0.81477 0.82258 0.83306 0.83594 0.85000 0.86191 0.88101 0.90144 0.91130 0.92362 0.93346 0.99797 1.03043 1.04709 1.06298 1.07465 1.12249 1.15787 1.18246 1.19027 1.21853 1.24872 1.28850 1.30454 1.31655 1.32298 1.36684 1.38735 1.39635 1.41506 1.44744 1.45677 1.48787 1.55977 1.58283 1.59584 1.61778 1.64434 1.67891 1.69004 1.71039 1.72414 1.74196 1.74904 1.75592 1.76369 1.79914 1.82380 1.83370 1.84084 1.84991 1.85728 1.87028 1.87443 1.87862 1.88316 1.89019 1.90509 1.90795 1.91836 1.92121 1.92907 1.94309 1.94728 1.95208 1.96006 1.97020 1.97765 1.97983 1.98518 1.99125 2.00800 2.01726 2.04028 2.05233 2.06797 2.07723 2.09032 2.10212 2.12156 2.14962 2.17031 2.18514 2.19920 2.21025 2.22696 2.27258 2.28359 2.28884 2.29376 2.30978 2.31948 2.33730 2.34285 2.36599 2.38111 2.41163 2.42050 2.44334 2.46805 2.48045 2.51361 2.51999 2.52460 2.55387 2.58364 2.63396 2.64153 2.65092 2.65864 2.68518 2.70382 2.71532 2.74029 2.78042 2.81350 2.81835 2.82457 2.86045 2.88361 2.91313 2.92564 2.93464 2.96255 2.99223 3.00583 3.01863 3.02086 3.03895 3.07962 3.08856 3.09622 3.10732 3.11816 3.13634 3.16071 3.18398 3.26771 3.28487 -10.31347 -10.30741 -10.30450 -10.30218 -10.29619 -10.29429 -10.29293 -10.29269 -10.29077 -10.29031 -10.27421 -10.26604 -0.95351 -0.92047 -0.84278 -0.83037 -0.81776 -0.77870 -0.70480 -0.69729 -0.68747 -0.66783 -0.59820 -0.58888 -0.56364 -0.55484 -0.53466 -0.52344 -0.51134 -0.50789 -0.49443 -0.48450 -0.47247 -0.46262 -0.44390 -0.43480 -0.43095 -0.42180 -0.41390 -0.40450 -0.39085 -0.37949 -0.33091 -0.31029 -0.26008 0.01725 0.12358 0.12591 0.14668 0.15642 0.16564 0.17052 0.17764 0.18490 0.19808 0.19887 0.20682 0.21568 0.21643 0.22548 0.22832 0.24232 0.25289 0.25848 0.27143 0.28185 0.29054 0.29349 0.30466 0.31444 0.32158 0.34003 0.34349 0.35670 0.39896 0.41527 0.42149 0.44641 0.47953 0.50171 0.50814 0.52602 0.53377 0.54383 0.54703 0.55864 0.57505 0.58889 0.61129 0.61862 0.65196 0.65572 0.66496 0.66589 0.67623 0.67982 0.69140 0.70315 0.70922 0.71376 0.72279 0.73217 0.73307 0.74042 0.74464 0.75207 0.75595 0.76099 0.76808 0.77241 0.77593 0.77776 0.78136 0.78229 0.79296 0.79783 0.79978 0.80343 0.80927 0.81418 0.82321 0.83330 0.83612 0.85002 0.86208 0.88115 0.89975 0.91247 0.92462 0.93299 0.99842 1.03130 1.04442 1.06375 1.07616 1.12333 1.15727 1.18151 1.19064 1.21928 1.24835 1.28894 1.30503 1.31671 1.32675 1.36592 1.38689 1.39654 1.41545 1.44735 1.45696 1.48682 1.56005 1.58226 1.59573 1.61916 1.64355 1.67849 1.69374 1.71384 1.72332 1.74078 1.74483 1.75673 1.76534 1.79673 1.82470 1.83418 1.83980 1.85027 1.85677 1.87054 1.87516 1.87903 1.88253 1.89091 1.90553 1.90884 1.91787 1.92067 1.92968 1.94282 1.94750 1.95128 1.95912 1.97073 1.97558 1.97850 1.98450 1.99116 2.00781 2.02223 2.03970 2.05104 2.06756 2.07774 2.08996 2.10278 2.12289 2.14885 2.16689 2.18483 2.19927 2.21479 2.22829 2.27365 2.28312 2.28787 2.29334 2.30924 2.31906 2.33630 2.34679 2.36489 2.38190 2.41346 2.41971 2.44342 2.46580 2.48081 2.51316 2.52270 2.52603 2.55303 2.58390 2.63466 2.64240 2.65127 2.65858 2.68648 2.70258 2.71154 2.73976 2.78255 2.81475 2.81627 2.82581 2.85984 2.88291 2.91606 2.92604 2.93724 2.96345 2.99344 3.00644 3.01737 3.02059 3.04037 3.08059 3.08720 3.09522 3.10349 3.11741 3.13669 3.15960 3.18383 3.26424 3.28602 -0.3134 -1.0909 -0.5074 1.2433 -71.3129 -75.2713 -74.0985 -0.1608 0.8340 0.4150 2.2480 -1.7104 -0.5376 -0.1608 0.8340 0.4150 9.5399 -5.5578 -2.1837 -0.3797 1.7790 -0.2490 -1.7264 -0.0619 -1.9507 1.0168 -2778.0935 -628.5142 -256.5223 4.3538 14.3629 5.5314 -3.0093 3.2901 1.7212 -560.1244 -492.1751 -148.9279 4.8383 3.2128 -3.8553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7195,-.0059,-.139;1.5533,-1.1857,-.6277;1.3539,1.0236,.3965;2.9791,-1.1622,-.073;1.0536,-2.13,-.3532;1.5688,-1.1635,-1.7331;2.7964,1.2644,.6255;3.6085,.2278,-.1783;2.9591,-1.4677,.9876;3.6003,-1.9022,-.6015;3.0821,2.2872,.3291;3.0244,1.18,1.7029;3.633,.5358,-1.2374;4.6516,.2138,.1744;-.7771,-.0956,-.294;-1.4496,1.2842,-.3584;-3.5018,-.1887,-.3876;-1.4314,-.9346,.8193;-.9763,-.6217,-1.2491;-2.9986,1.206,-.2567;-1.0469,1.9051,.4596;-1.1495,1.7795,-1.2947;-2.9029,-1.2508,.474;-4.3321,-.4274,-1.0493;-.8716,-1.8676,.9927;-1.364,-.3571,1.7597;-3.4694,1.8641,-1.0011;-3.3055,1.6082,.7314;-3.4862,-1.38,1.4179;-2.9686,-2.2294,-.0419; 0.000000 1.525081 0.000000 1.322486 2.443234 0.000000 2.539119 1.530108 2.763914 0.000000 2.160905 1.103142 3.255375 2.173190 0.000000 2.145368 1.105674 3.060155 2.178234 1.761723 0.000000 2.551783 3.019754 1.480265 2.531785 3.939251 3.600687 0.000000 2.898644 2.534502 2.458955 1.529530 3.481025 2.917746 1.542773 0.000000 2.902031 2.159915 3.021997 1.103945 2.422261 3.070439 2.760837 2.157811 0.000000 3.479734 2.168929 3.821258 1.101229 2.568860 2.439848 3.489885 2.171686 1.767820 0.000000 3.325520 3.913232 2.141929 3.474282 4.908385 4.295333 1.102522 2.185263 3.814207 4.322656 0.000000 3.179839 3.632157 2.126416 2.939745 4.366728 4.406464 1.104439 2.187884 2.743465 3.891280 1.765341 0.000000 3.160384 2.767704 2.846285 2.160255 3.813358 2.719201 2.168232 1.103220 3.069063 2.519813 2.413406 3.070947 0.000000 3.950683 3.493083 3.402910 2.179902 4.326403 3.878035 2.179265 1.101279 2.520633 2.486931 2.605037 2.432650 1.770493 0.000000 1.507345 2.594303 2.504163 3.910982 2.737503 2.952117 3.932617 4.399037 4.181441 4.745513 4.578194 4.479571 4.553862 5.457715 0.000000 2.533320 3.897461 2.915079 5.067547 4.233594 4.122156 4.358574 5.170344 5.368575 5.976087 4.692022 4.927128 5.212012 6.217299 1.536357 0.000000 4.232569 5.158020 5.065806 6.561133 4.951905 5.335878 6.542565 7.125506 6.728280 7.308948 7.070456 6.988183 7.221590 8.182657 2.727833 2.526228 0.000000 2.531300 3.326518 3.430946 4.505665 2.996586 3.945762 4.769455 5.267558 4.425965 5.317251 5.567056 5.010653 5.660417 6.224014 1.539945 2.512077 2.509859 0.000000 2.118384 2.665147 3.293183 4.161816 2.682952 2.646802 4.615768 4.784200 4.605005 4.796263 5.236728 5.288335 4.752408 5.865006 1.108482 2.156388 2.703260 2.140939 0.000000 3.912408 5.155308 4.405053 6.432339 5.249630 5.353103 5.862065 6.679534 6.647621 7.302371 6.203809 6.333808 6.737087 7.726335 2.574968 1.554304 1.488449 2.862819 2.900867 0.000000 2.670321 4.182852 2.558387 5.089321 4.621181 4.589837 3.899917 4.989289 5.263363 6.100656 4.148757 4.318256 5.162959 5.951102 2.154904 1.103072 3.335869 2.888062 3.051153 2.193350 0.000000 2.831357 4.067178 3.114298 5.214559 4.585238 4.030236 4.418485 5.127602 5.712613 6.049439 4.560843 5.173645 4.941857 6.185712 2.157808 1.100885 3.198379 3.451769 2.407857 2.196699 1.761797 0.000000 3.879119 4.590837 4.826948 5.908057 4.136589 4.987526 6.231482 6.708941 5.888437 6.623618 6.954043 6.523193 6.988447 7.701025 2.538325 3.038314 1.493002 1.544180 2.660204 2.564903 3.661201 3.922394 0.000000 5.150291 5.949000 6.043748 7.412623 5.691161 5.985884 7.515535 8.015042 7.641505 8.080730 8.014986 8.017278 8.025319 9.089355 3.649446 3.422867 1.088215 3.487523 3.367368 2.252666 4.302299 3.880682 2.245182 0.000000 2.697823 2.995142 3.696921 4.057233 2.363625 3.725755 4.837197 5.082623 3.851485 4.747644 5.773585 4.997122 5.571413 5.958836 2.191861 3.477578 3.411994 1.101820 2.566875 3.941044 3.814195 4.313981 2.185336 4.268339 0.000000 2.840691 3.859682 3.339457 4.782255 3.667796 4.631582 4.607050 5.368792 4.529789 5.710246 5.367226 4.650212 5.894896 6.247188 2.151822 2.680968 3.034652 1.105537 3.045200 3.029951 2.628351 3.733655 2.195383 4.087105 1.764200 0.000000 4.667652 5.887904 5.091566 7.183505 6.068781 5.923327 6.501194 7.310955 7.508726 8.020251 6.698540 7.067428 7.229325 8.369946 3.404210 2.197436 2.142749 3.911473 3.529323 1.099491 2.829037 2.339893 3.492739 2.449040 4.964773 4.121626 0.000000 4.423117 5.767230 4.707944 6.915125 5.844039 6.124991 6.112540 7.108899 6.983718 7.860631 6.436233 6.418357 7.291691 8.097601 3.216706 2.176496 2.125915 3.159989 3.784200 1.110074 2.294186 2.963587 2.898625 2.892797 4.251274 2.947719 1.758914 0.000000 4.690428 5.442303 5.499750 6.638525 4.930412 5.960613 6.862335 7.447622 6.460175 7.387028 7.601074 7.001610 7.836017 8.385121 3.452421 3.794918 2.163244 2.186012 3.740008 3.119227 4.202417 4.775030 1.117100 2.776714 2.693415 2.380449 4.046775 3.071392 0.000000 4.307627 4.677613 5.427538 6.042757 4.035450 4.958292 6.774020 7.022417 6.064417 6.600767 7.559639 7.112267 7.256460 8.005231 3.069039 3.840984 2.137346 2.186579 2.830428 3.442214 4.586746 4.577084 1.108202 2.474086 2.366124 3.053781 4.234095 3.929177 1.766438 0.000000 2.2507607 0.4930893 0.4390656 Grimme-D2 -0.0227491291 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 0 forward 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8118,-.0197,-.1734;1.546,-1.2235,-.6694;1.3175,1.0207,.328;2.9743,-1.1506,-.0845;1.0604,-2.1715,-.3832;1.5737,-1.2124,-1.7741;2.7418,1.306,.6406;3.5787,.2594,-.1414;2.939,-1.4816,.9677;3.63,-1.8587,-.6161;3.0536,2.3269,.3681;2.915,1.2089,1.7263;3.6435,.5794,-1.1956;4.6099,.2415,.2473;-1.156,-.1297,-.4012;-1.4933,1.368,-.3042;-3.0467,-.2036,-.5102;-1.4543,-.9962,.842;-.9304,-.6004,-1.3622;-3.0248,1.2726,-.1911;-.9619,1.8326,.5456;-1.1648,1.8831,-1.2182;-2.9645,-1.1871,.6371;-3.484,-.5244,-1.4627;-.8802,-1.9336,.8523;-1.186,-.4392,1.7533;-3.5704,1.8929,-.9154;-3.4131,1.5035,.8143;-3.602,-.9374,1.5023;-3.2154,-2.2081,.3156; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8118,-.0197,-.1733;1.546,-1.2235,-.6694;1.3175,1.0207,.328;2.9743,-1.1506,-.0845;1.0605,-2.1716,-.3832;1.5737,-1.2124,-1.7741;2.7419,1.306,.6406;3.5787,.2594,-.1414;2.939,-1.4816,.9677;3.63,-1.8587,-.6161;3.0536,2.3269,.3682;2.915,1.2089,1.7263;3.6435,.5794,-1.1956;4.6099,.2415,.2473;-1.156,-.1297,-.4011;-1.4933,1.368,-.3042;-3.0467,-.2036,-.5102;-1.4543,-.9962,.842;-.9304,-.6004,-1.3622;-3.0248,1.2726,-.1911;-.962,1.8326,.5456;-1.1648,1.8831,-1.2182;-2.9645,-1.1871,.6371;-3.484,-.5244,-1.4627;-.8802,-1.9336,.8523;-1.1859,-.4392,1.7533;-3.5704,1.8929,-.9154;-3.4131,1.5035,.8143;-3.602,-.9374,1.5023;-3.2154,-2.2081,.3156; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227610294 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8348,-.0284,-.1689;1.55,-1.2365,-.6694;1.3219,1.0068,.3274;2.9804,-1.1617,-.0833;1.0667,-2.1852,-.3829;1.579,-1.2245,-1.7737;2.7476,1.2952,.6419;3.5848,.2478,-.1402;2.945,-1.4933,.9687;3.6341,-1.8705,-.6165;3.0606,2.3159,.3708;2.9197,1.1975,1.7274;3.65,.5676,-1.1945;4.6159,.2298,.2488;-1.1811,-.1442,-.4064;-1.4871,1.3583,-.3025;-3.0236,-.2154,-.5106;-1.4479,-1.0085,.8448;-.8926,-.607,-1.3557;-3.0188,1.2629,-.1893;-.9509,1.8201,.5462;-1.158,1.8717,-1.2173;-2.9584,-1.1995,.6402;-3.4764,-.5346,-1.4579;-.8725,-1.9451,.8536;-1.1772,-.4509,1.755;-3.5657,1.8813,-.9141;-3.4092,1.4927,.8155;-3.5988,-.9504,1.5034;-3.2092,-2.2201,.317; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227741921 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8529,-.025,-.165;1.5473,-1.2381,-.6706;1.3197,1.0039,.3254;2.9802,-1.161,-.083;1.0668,-2.1876,-.3838;1.5779,-1.225,-1.7744;2.747,1.2961,.6421;3.5846,.2479,-.1401;2.9447,-1.4935,.9685;3.6315,-1.8706,-.6182;3.0614,2.3167,.3726;2.9178,1.1977,1.7275;3.6503,.5674,-1.1945;4.6157,.2296,.2494;-1.2121,-.147,-.4126;-1.4869,1.36,-.3017;-3.0076,-.2156,-.5121;-1.4475,-1.0091,.8465;-.8625,-.6002,-1.3471;-3.0189,1.2645,-.1885;-.9464,1.819,.5457;-1.1574,1.872,-1.2173;-2.9586,-1.2002,.6422;-3.4748,-.5333,-1.4542;-.8711,-1.9449,.8538;-1.1746,-.451,1.7557;-3.567,1.8812,-.9139;-3.4112,1.4934,.8156;-3.6014,-.9514,1.5034;-3.209,-2.2205,.3174; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227821363 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8685,-.0275,-.1638;1.5459,-1.2398,-.6716;1.3221,1.0065,.3263;2.98,-1.1609,-.083;1.0646,-2.1881,-.3832;1.5762,-1.2256,-1.7753;2.7469,1.2977,.6426;3.5841,.2481,-.1399;2.9442,-1.4939,.9683;3.6305,-1.8703,-.6191;3.0623,2.3179,.374;2.9162,1.1981,1.7281;3.6506,.5674,-1.1942;4.6148,.2296,.2503;-1.2452,-.1497,-.4192;-1.4865,1.3623,-.3006;-2.9925,-.217,-.5143;-1.4469,-1.0094,.8483;-.8389,-.5917,-1.3361;-3.0188,1.2663,-.1877;-.9464,1.8188,.5451;-1.1568,1.873,-1.2168;-2.9591,-1.201,.6443;-3.4736,-.5324,-1.4502;-.8689,-1.9443,.8527;-1.1719,-.4508,1.7562;-3.5688,1.8809,-.9136;-3.4134,1.4933,.8157;-3.604,-.9518,1.5032;-3.209,-2.2212,.3184; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227906975 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.885,-.0283,-.1619;1.5451,-1.2421,-.673;1.3243,1.0076,.3265;2.9801,-1.161,-.0832;1.0624,-2.1884,-.3821;1.575,-1.2271,-1.7764;2.7476,1.2995,.6434;3.5838,.2485,-.1396;2.9437,-1.4944,.9679;3.6309,-1.8699,-.6196;3.0639,2.3195,.3752;2.9159,1.199,1.7289;3.6508,.5678,-1.1939;4.6142,.2293,.2511;-1.2789,-.1522,-.426;-1.4862,1.3647,-.2995;-2.978,-.2186,-.5166;-1.4463,-1.0095,.85;-.826,-.5836,-1.3251;-3.0189,1.2681,-.187;-.9475,1.8188,.5463;-1.1559,1.8746,-1.2159;-2.9599,-1.202,.6464;-3.472,-.5321,-1.4473;-.8667,-1.9433,.8509;-1.1695,-.45,1.7564;-3.5707,1.8806,-.9133;-3.4152,1.4927,.816;-3.6064,-.9512,1.503;-3.2092,-2.2222,.3201; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227961035 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9019,-.0299,-.1602;1.5449,-1.245,-.6746;1.3275,1.0095,.3272;2.9805,-1.1614,-.0834;1.0601,-2.1891,-.3808;1.5736,-1.2296,-1.7778;2.7491,1.3019,.6445;3.5835,.249,-.1391;2.9431,-1.4953,.9673;3.6316,-1.8694,-.6202;3.0665,2.3215,.3769;2.9159,1.2005,1.73;3.651,.5683,-1.1933;4.6137,.2288,.2518;-1.3125,-.1544,-.4328;-1.4863,1.3672,-.2984;-2.9653,-.2206,-.5189;-1.4459,-1.0091,.8515;-.8122,-.5746,-1.3134;-3.0195,1.2697,-.1865;-.9485,1.8177,.5483;-1.1547,1.877,-1.2144;-2.9611,-1.2031,.6487;-3.4689,-.5323,-1.4447;-.864,-1.9415,.8482;-1.1665,-.4486,1.7562;-3.5736,1.8803,-.9129;-3.4175,1.4917,.8162;-3.6097,-.9502,1.5027;-3.2099,-2.2237,.3229; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227981728 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.921,-.0312,-.1582;1.5454,-1.2487,-.6766;1.3316,1.0114,.3279;2.9814,-1.162,-.0838;1.0582,-2.1898,-.3787;1.573,-1.2333,-1.7794;2.7518,1.3048,.646;3.5835,.2496,-.1383;2.9428,-1.4964,.9667;3.6345,-1.8687,-.6201;3.0702,2.3239,.3781;2.9179,1.2026,1.7315;3.6512,.5692,-1.1925;4.6139,.2279,.2521;-1.3456,-.1561,-.4398;-1.4872,1.3696,-.2971;-2.9551,-.2229,-.5212;-1.4459,-1.0082,.8525;-.8199,-.5684,-1.3052;-3.0209,1.2713,-.1862;-.9512,1.815,.5519;-1.1533,1.8804,-1.2118;-2.9629,-1.2045,.6512;-3.4658,-.5334,-1.4443;-.8617,-1.9391,.8446;-1.1644,-.4461,1.7551;-3.5769,1.8802,-.9124;-3.4197,1.49,.8167;-3.6127,-.9482,1.5027;-3.2113,-2.2256,.3267; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227878051 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9422,-.0337,-.1566;1.547,-1.254,-.6792;1.3379,1.0149,.3293;2.9833,-1.1633,-.0846;1.0561,-2.1917,-.3757;1.5713,-1.2404,-1.7822;2.7565,1.3089,.6481;3.584,.2503,-.1373;2.9426,-1.4988,.9654;3.6382,-1.8676,-.6213;3.0772,2.3277,.3811;2.9204,1.2067,1.7339;3.6516,.5704,-1.1912;4.6147,.226,.2522;-1.3761,-.157,-.4463;-1.4895,1.3717,-.2961;-2.9519,-.2256,-.5231;-1.4469,-1.0063,.8524;-.8038,-.5586,-1.2956;-3.0243,1.2725,-.1862;-.9539,1.8082,.557;-1.1516,1.8868,-1.207;-2.9663,-1.2062,.6541;-3.4622,-.5356,-1.4443;-.8583,-1.9345,.839;-1.1605,-.4417,1.7521;-3.5837,1.8799,-.9115;-3.425,1.4882,.8168;-3.6184,-.946,1.5029;-3.2141,-2.2289,.3338; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227641578 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.965,-.0345,-.155;1.5507,-1.2601,-.6819;1.3453,1.0172,.3304;2.9872,-1.1649,-.0855;1.0565,-2.1926,-.3701;1.5725,-1.2495,-1.7844;2.7638,1.3133,.6512;3.5863,.2512,-.1355;2.945,-1.5018,.9639;3.6485,-1.8656,-.62;3.0862,2.3308,.3817;2.9292,1.212,1.737;3.6523,.5725,-1.1892;4.6184,.2235,.2506;-1.3983,-.157,-.4526;-1.4943,1.373,-.2947;-2.9555,-.2282,-.5248;-1.4498,-1.0033,.8506;-.8527,-.5607,-1.3012;-3.03,1.2733,-.1865;-.9634,1.7993,.5659;-1.1514,1.8951,-1.1997;-2.9706,-1.2077,.6573;-3.4679,-.5395,-1.447;-.8585,-1.9294,.8331;-1.1618,-.4355,1.7471;-3.5903,1.8807,-.911;-3.43,1.4861,.817;-3.6208,-.9422,1.5053;-3.2187,-2.2322,.3425; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227200889 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9849,-.0364,-.1545;1.5562,-1.2662,-.684;1.3557,1.0203,.332;2.9933,-1.167,-.0867;1.0592,-2.1948,-.3639;1.5736,-1.2607,-1.7868;2.7737,1.3177,.6544;3.5909,.2519,-.1335;2.9498,-1.5061,.9618;3.6577,-1.8638,-.622;3.0982,2.3346,.3838;2.9377,1.2185,1.7406;3.6548,.5744,-1.1869;4.6243,.2208,.2489;-1.4139,-.1564,-.4584;-1.5017,1.3728,-.2938;-2.9696,-.2307,-.5248;-1.4543,-.9995,.8465;-.8345,-.5547,-1.3018;-3.0389,1.2734,-.187;-.9722,1.7874,.5736;-1.1539,1.9051,-1.1909;-2.9769,-1.2085,.6605;-3.4832,-.5429,-1.4445;-.8596,-1.9235,.8275;-1.1618,-.4284,1.74;-3.6,1.881,-.9111;-3.4406,1.4868,.8161;-3.6252,-.9408,1.5099;-3.2246,-2.2352,.3523; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0226703738 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0027,-.0366,-.1543;1.5634,-1.2704,-.6845;1.3668,1.0213,.333;3.0017,-1.1686,-.0876;1.0653,-2.1958,-.3588;1.5782,-1.267,-1.787;2.7849,1.3205,.6576;3.5986,.2523,-.1313;2.9587,-1.5101,.9601;3.6674,-1.8628,-.6245;3.1084,2.3366,.3841;2.9476,1.2222,1.7438;3.6598,.5757,-1.1847;4.6333,.2191,.2473;-1.4281,-.1562,-.4647;-1.5121,1.3722,-.2925;-2.9815,-.2323,-.5244;-1.4606,-.996,.8419;-.8529,-.5542,-1.3084;-3.05,1.2733,-.187;-.9825,1.7801,.5775;-1.1625,1.9098,-1.1855;-2.9838,-1.2083,.664;-3.505,-.5453,-1.4395;-.8654,-1.9197,.8238;-1.1654,-.4231,1.7331;-3.6077,1.8806,-.9137;-3.4528,1.4897,.8148;-3.6279,-.9406,1.5163;-3.2304,-2.2355,.3576; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0226178006 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0168,-.0366,-.1547;1.5719,-1.2731,-.6843;1.3787,1.0219,.3339;3.0114,-1.17,-.0883;1.0725,-2.1961,-.3536;1.5841,-1.2732,-1.7867;2.7966,1.3222,.6602;3.6081,.2523,-.1294;2.9693,-1.5139,.9585;3.6778,-1.8618,-.6273;3.1205,2.3378,.3855;2.9585,1.2249,1.7466;3.6678,.5769,-1.1825;4.6433,.2174,.2473;-1.4414,-.156,-.4705;-1.5232,1.3715,-.292;-2.9955,-.2334,-.5233;-1.4673,-.9934,.8373;-.862,-.551,-1.3134;-3.0618,1.273,-.1869;-.994,1.7737,.5811;-1.1726,1.915,-1.1811;-2.9911,-1.2074,.6673;-3.5197,-.548,-1.4356;-.8712,-1.9168,.8188;-1.1681,-.4183,1.726;-3.6174,1.8795,-.9161;-3.4665,1.4917,.8136;-3.6319,-.9393,1.5219;-3.2376,-2.2355,.3634; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0225624173 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0285,-.0358,-.1552;1.5809,-1.2747,-.6833;1.3909,1.0215,.3345;3.0219,-1.1708,-.0889;1.0812,-2.196,-.3489;1.5913,-1.2778,-1.7857;2.8084,1.3231,.6626;3.6185,.252,-.1278;2.9815,-1.5172,.9573;3.6884,-1.8608,-.6302;3.1326,2.3382,.3866;2.9699,1.2263,1.749;3.678,.5778,-1.1805;4.654,.216,.2483;-1.455,-.1559,-.4756;-1.5347,1.371,-.2918;-3.0081,-.2344,-.5227;-1.4739,-.9914,.8329;-.873,-.5488,-1.3183;-3.0738,1.2727,-.1868;-1.0041,1.7683,.5828;-1.1845,1.9191,-1.1781;-2.9985,-1.2062,.6703;-3.546,-.55,-1.429;-.878,-1.9149,.8135;-1.1713,-.4152,1.7195;-3.6275,1.8782,-.9181;-3.4805,1.4937,.8125;-3.6355,-.9371,1.5274;-3.2457,-2.2349,.3691; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0225077879 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0384,-.0352,-.1559;1.5904,-1.2757,-.682;1.4029,1.0212,.3351;3.0328,-1.1715,-.0893;1.0905,-2.1958,-.3441;1.5991,-1.2824,-1.7844;2.8204,1.3235,.6646;3.6297,.2516,-.1261;2.9942,-1.5202,.9561;3.6992,-1.8598,-.633;3.1454,2.3383,.3883;2.9816,1.227,1.7512;3.6899,.5785,-1.1784;4.6651,.2144,.2503;-1.4667,-.1558,-.4808;-1.5465,1.3703,-.2921;-3.0226,-.235,-.5208;-1.481,-.99,.8282;-.8852,-.5465,-1.3239;-3.0862,1.2724,-.1865;-1.0134,1.7622,.5841;-1.1968,1.9234,-1.1757;-3.0065,-1.2049,.6735;-3.5542,-.5528,-1.4265;-.885,-1.9134,.8064;-1.1736,-.4127,1.7126;-3.6387,1.8769,-.9197;-3.4944,1.4953,.8117;-3.6394,-.934,1.5331;-3.2554,-2.2343,.3757; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0224508216 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0471,-.034,-.1563;1.5999,-1.2759,-.6805;1.4155,1.02,.3353;3.0438,-1.1718,-.0896;1.1007,-2.1953,-.3403;1.6077,-1.2848,-1.7827;2.8322,1.3235,.6664;3.6412,.2511,-.1246;3.0076,-1.5225,.9552;3.7092,-1.8591,-.6358;3.1573,2.3379,.3895;2.9932,1.2267,1.7529;3.7029,.579,-1.1765;4.6762,.2132,.2528;-1.4806,-.1556,-.485;-1.5582,1.3701,-.2925;-3.0337,-.2359,-.5207;-1.4877,-.9893,.824;-.8946,-.5439,-1.3281;-3.0981,1.272,-.1861;-1.0245,1.7599,.5836;-1.2103,1.9257,-1.1749;-3.0141,-1.2032,.6763;-3.5873,-.5544,-1.4184;-.8932,-1.9135,.7998;-1.1764,-.4127,1.7073;-3.6494,1.8757,-.9209;-3.5078,1.4967,.8112;-3.6428,-.9302,1.5384;-3.2652,-2.2329,.3818; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0223965521 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0555,-.0333,-.1569;1.6096,-1.2762,-.6791;1.4277,1.0194,.3357;3.0547,-1.1721,-.09;1.1105,-2.195,-.3364;1.6158,-1.2882,-1.7814;2.8441,1.3235,.6681;3.6528,.2505,-.123;3.0201,-1.5249,.9542;3.7197,-1.8582,-.6382;3.1703,2.3378,.3915;3.0047,1.2268,1.7547;3.7164,.5796,-1.1744;4.6873,.2113,.256;-1.4904,-.1554,-.4896;-1.5701,1.3696,-.2937;-3.0488,-.2362,-.5181;-1.4948,-.9888,.8191;-.9085,-.5419,-1.3341;-3.1106,1.2718,-.1859;-1.0372,1.7565,.5849;-1.2228,1.9296,-1.1738;-3.0224,-1.2018,.6797;-3.5881,-.5571,-1.4172;-.9009,-1.9135,.7908;-1.1776,-.4125,1.7007;-3.6618,1.8744,-.9217;-3.5206,1.4978,.8109;-3.6467,-.9257,1.5441;-3.2764,-2.232,.3892; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0223392827 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0636,-.0322,-.1569;1.6191,-1.276,-.6776;1.4403,1.018,.3358;3.0656,-1.1722,-.0902;1.1212,-2.1946,-.3335;1.6248,-1.2894,-1.7797;2.8559,1.3232,.6696;3.6647,.25,-.1216;3.0331,-1.5267,.9535;3.7294,-1.8577,-.6406;3.1822,2.3372,.3925;3.0163,1.2262,1.7562;3.7304,.5799,-1.1725;4.6986,.2099,.2591;-1.5053,-.1553,-.4931;-1.5821,1.3699,-.2943;-3.0582,-.2371,-.5182;-1.5017,-.9891,.815;-.9184,-.5393,-1.338;-3.1226,1.2715,-.1857;-1.0495,1.7562,.5842;-1.2365,1.9314,-1.1738;-3.0301,-1.1999,.6827;-3.6176,-.5593,-1.4106;-.9101,-1.915,.7829;-1.1796,-.4147,1.6958;-3.6737,1.8732,-.9224;-3.5333,1.4988,.8106;-3.6497,-.9204,1.5495;-3.2877,-2.2302,.3961; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0222815933 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0719,-.0315,-.1572;1.629,-1.276,-.6764;1.4528,1.0175,.336;3.0764,-1.1725,-.0903;1.1306,-2.1941,-.331;1.633,-1.2912,-1.7786;2.8679,1.3232,.6712;3.6766,.2494,-.12;3.0444,-1.5284,.9529;3.7394,-1.8575,-.6423;3.1946,2.3372,.3944;3.0272,1.2261,1.7579;3.7437,.5803,-1.1705;4.7096,.2082,.2625;-1.5143,-.1547,-.4968;-1.5941,1.3696,-.2956;-3.074,-.2376,-.516;-1.5088,-.9893,.8102;-.93,-.5367,-1.3425;-3.1351,1.2711,-.1857;-1.0595,1.754,.5834;-1.2492,1.9337,-1.174;-3.0386,-1.1983,.6859;-3.6265,-.5615,-1.4075;-.9184,-1.9161,.7733;-1.1802,-.4169,1.6903;-3.6859,1.8722,-.9231;-3.5456,1.4994,.8104;-3.6537,-.9154,1.5547;-3.2989,-2.2291,.4035; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0222245699 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0798,-.0303,-.157;1.6386,-1.2753,-.6751;1.4653,1.0163,.336;3.0873,-1.1725,-.0903;1.141,-2.1933,-.3285;1.6424,-1.2917,-1.7771;2.8799,1.3228,.6725;3.6888,.2487,-.1186;3.057,-1.5299,.9524;3.7493,-1.8571,-.644;3.2067,2.3366,.3953;3.0391,1.2255,1.7592;3.7578,.5804,-1.1687;4.7214,.2065,.2653;-1.5294,-.1549,-.5007;-1.6064,1.3696,-.2965;-3.0829,-.2382,-.5154;-1.5161,-.9901,.806;-.9393,-.5343,-1.3458;-3.1475,1.2711,-.1853;-1.0707,1.7525,.5822;-1.2635,1.935,-1.1747;-3.0468,-1.1963,.6891;-3.6446,-.564,-1.4033;-.9282,-1.9181,.7643;-1.1821,-.4197,1.6851;-3.6981,1.8711,-.9237;-3.5583,1.5006,.8104;-3.6566,-.9096,1.5603;-3.3113,-2.2271,.4107; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0221630925 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.088,-.0295,-.1571;1.6486,-1.2751,-.674;1.4782,1.0159,.3362;3.0979,-1.1728,-.0904;1.1505,-2.1927,-.3266;1.6509,-1.2929,-1.7761;2.892,1.323,.674;3.7005,.248,-.1171;3.068,-1.5314,.952;3.7592,-1.8571,-.6453;3.2197,2.3366,.397;3.0503,1.2255,1.7608;3.7714,.5805,-1.1668;4.7321,.2046,.2689;-1.538,-.154,-.5034;-1.6182,1.3695,-.2978;-3.099,-.239,-.5141;-1.5233,-.9907,.8013;-.9518,-.5312,-1.3501;-3.1595,1.2704,-.1854;-1.081,1.7512,.581;-1.2762,1.937,-1.1752;-3.0552,-1.1946,.6921;-3.6624,-.5664,-1.3989;-.937,-1.9198,.7538;-1.1825,-.4235,1.6801;-3.7104,1.8701,-.9239;-3.5705,1.5004,.8102;-3.6607,-.9037,1.5651;-3.3231,-2.2259,.4188; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0221056901 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0962,-.0281,-.1567;1.6582,-1.274,-.6728;1.4904,1.0149,.3363;3.1086,-1.1726,-.0901;1.1614,-2.1919,-.3251;1.6609,-1.2921,-1.7747;2.904,1.3225,.6751;3.7127,.2473,-.1157;3.08,-1.5324,.952;3.7689,-1.857,-.6462;3.2315,2.3358,.3972;3.0625,1.2252,1.7618;3.7855,.5803,-1.165;4.744,.2029,.2715;-1.5539,-.155,-.5081;-1.6303,1.3692,-.2989;-3.1072,-.239,-.5126;-1.5306,-.992,.7969;-.9638,-.5307,-1.355;-3.1718,1.2708,-.1847;-1.0912,1.7491,.5794;-1.2905,1.9377,-1.1763;-3.0636,-1.1926,.6954;-3.673,-.568,-1.3956;-.9479,-1.9227,.7452;-1.1846,-.4267,1.6746;-3.7222,1.8694,-.9244;-3.5824,1.5023,.8105;-3.6631,-.8979,1.5711;-3.336,-2.2236,.4256; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0220402626 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1047,-.0274,-.1566;1.6682,-1.2737,-.6721;1.5033,1.015,.3366;3.1188,-1.173,-.0901;1.1708,-2.1914,-.3239;1.6696,-1.2928,-1.7742;2.916,1.323,.6765;3.724,.2465,-.1142;3.0904,-1.5339,.9516;3.7786,-1.857,-.6473;3.245,2.3359,.3989;3.0738,1.2255,1.7633;3.7992,.5803,-1.1631;4.7543,.2009,.2752;-1.5617,-.1538,-.5101;-1.6417,1.3691,-.3004;-3.1237,-.24,-.5115;-1.538,-.9931,.792;-.9781,-.5274,-1.3601;-3.1833,1.2699,-.185;-1.1019,1.7482,.5781;-1.3027,1.9398,-1.1769;-3.072,-1.1907,.6986;-3.6959,-.5709,-1.3903;-.9575,-1.9253,.7341;-1.1842,-.4313,1.6694;-3.7346,1.8682,-.9244;-3.5944,1.5021,.8102;-3.6674,-.8914,1.5758;-3.3486,-2.2223,.4345; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0219833669 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1129,-.0257,-.1559;1.6776,-1.2724,-.671;1.5154,1.0139,.3366;3.1293,-1.1728,-.0896;1.1809,-2.1903,-.3232;1.6795,-1.2911,-1.7729;2.928,1.3226,.6775;3.7363,.2458,-.1127;3.1016,-1.5347,.9518;3.7879,-1.8571,-.6478;3.2566,2.3353,.399;3.0855,1.2254,1.7643;3.813,.5799,-1.1614;4.7661,.1991,.278;-1.5779,-.1553,-.5152;-1.6536,1.3685,-.3017;-3.1321,-.2398,-.5097;-1.5451,-.9949,.7875;-.9872,-.527,-1.3641;-3.1954,1.2706,-.1842;-1.1113,1.746,.576;-1.3165,1.9397,-1.1784;-3.0804,-1.1888,.702;-3.7047,-.5719,-1.3867;-.9683,-1.9288,.7246;-1.1856,-.4357,1.6638;-3.746,1.8678,-.925;-3.6056,1.5044,.8107;-3.6696,-.8856,1.5818;-3.3613,-2.2198,.4413; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0219164376 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1208,-.0248,-.1558;1.6877,-1.2716,-.6703;1.5283,1.0143,.3371;3.1395,-1.1732,-.0895;1.1902,-2.1895,-.3224;1.6888,-1.2911,-1.7724;2.9402,1.3229,.6788;3.7478,.2449,-.1112;3.1121,-1.536,.9515;3.7977,-1.8572,-.6486;3.2702,2.3352,.4;3.0976,1.226,1.7657;3.8269,.5796,-1.1595;4.7768,.1969,.2814;-1.5859,-.1545,-.5171;-1.6652,1.3681,-.3032;-3.1476,-.2408,-.5087;-1.5529,-.9964,.7824;-1.0009,-.5243,-1.3684;-3.207,1.2698,-.1843;-1.1213,1.7443,.5744;-1.3292,1.9412,-1.1793;-3.0891,-1.1867,.7053;-3.7265,-.5749,-1.3818;-.9785,-1.9316,.7134;-1.1858,-.4405,1.658;-3.7583,1.8666,-.9249;-3.6177,1.5045,.8105;-3.6732,-.8784,1.5869;-3.375,-2.218,.4505; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0218563720 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1295,-.0228,-.155;1.6969,-1.2701,-.6694;1.5409,1.0132,.3371;3.1496,-1.173,-.0887;1.1996,-2.1879,-.3221;1.6983,-1.289,-1.7713;2.9524,1.3228,.6797;3.7599,.2441,-.1098;3.1221,-1.5365,.952;3.8065,-1.8578,-.6484;3.2818,2.3348,.3999;3.1093,1.2263,1.7667;3.8399,.579,-1.1579;4.7882,.1951,.284;-1.6015,-.1558,-.5218;-1.6767,1.3675,-.3046;-3.1577,-.2407,-.5069;-1.56,-.9984,.778;-1.0133,-.5235,-1.3738;-3.2187,1.2702,-.1838;-1.1326,1.7434,.5727;-1.3418,1.9412,-1.1805;-3.0973,-1.1849,.7086;-3.7379,-.5761,-1.3779;-.989,-1.9352,.7038;-1.1869,-.4455,1.6526;-3.7693,1.8665,-.9253;-3.6279,1.5062,.8109;-3.6755,-.8731,1.5926;-3.387,-2.2157,.4573; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0217877946 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1374,-.0218,-.1549;1.707,-1.2691,-.6688;1.554,1.0138,.3378;3.1597,-1.1734,-.0885;1.209,-2.1869,-.3217;1.7079,-1.2885,-1.7708;2.965,1.3231,.6809;3.7715,.2431,-.1084;3.1322,-1.5376,.9521;3.8162,-1.8582,-.6487;3.2958,2.3347,.4006;3.122,1.2271,1.7679;3.8535,.5784,-1.1563;4.7994,.1926,.2867;-1.6108,-.1556,-.5243;-1.6887,1.3669,-.306;-3.1713,-.2413,-.5053;-1.5679,-1.0003,.7728;-1.028,-.5219,-1.3791;-3.2307,1.2698,-.184;-1.1444,1.7409,.5726;-1.3541,1.9428,-1.1807;-3.1061,-1.1829,.712;-3.7558,-.5787,-1.3732;-.9999,-1.9384,.6933;-1.1875,-.4499,1.6462;-3.782,1.8651,-.926;-3.6403,1.5074,.8105;-3.6788,-.8661,1.5981;-3.4009,-2.2139,.4661; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227366823 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8012,-.0342,-.1758;1.5544,-1.2337,-.6675;1.3257,1.0113,.3307;2.9807,-1.1627,-.0837;1.0666,-2.1811,-.3814;1.5809,-1.2236,-1.7724;2.7485,1.2935,.6414;3.5851,.2478,-.1404;2.9455,-1.4931,.9689;3.6382,-1.8702,-.6137;3.059,2.3147,.3676;2.9227,1.197,1.7272;3.6495,.5679,-1.1946;4.6163,.2301,.2479;-1.1184,-.1383,-.3938;-1.4871,1.3545,-.3039;-3.0574,-.2151,-.5078;-1.4481,-1.007,.8413;-.9557,-.617,-1.3666;-3.0185,1.2592,-.191;-.9606,1.8217,.5471;-1.1591,1.8713,-1.2171;-2.9581,-1.1979,.6359;-3.4792,-.5374,-1.4653;-.8755,-1.9453,.8531;-1.1823,-.4507,1.7536;-3.5627,1.8812,-.9147;-3.4045,1.4911,.8152;-3.5927,-.9477,1.5033;-3.2093,-2.2194,.3162; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227251798 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7852,-.0365,-.1789;1.5561,-1.2324,-.6666;1.327,1.0128,.332;2.9808,-1.1631,-.0839;1.0669,-2.1793,-.3808;1.5818,-1.2232,-1.7718;2.7489,1.2927,.6411;3.5853,.2477,-.1406;2.9457,-1.493,.969;3.6397,-1.8702,-.6127;3.0581,2.314,.3661;2.9239,1.1968,1.7271;3.6493,.5681,-1.1946;4.6165,.2302,.2475;-1.0868,-.1354,-.3874;-1.4869,1.3524,-.3046;-3.0749,-.2151,-.5064;-1.448,-1.0061,.8395;-.9864,-.6201,-1.3685;-3.0182,1.2571,-.1919;-.9661,1.823,.5474;-1.1596,1.8712,-1.2169;-2.958,-1.1969,.6335;-3.4809,-.5388,-1.469;-.8771,-1.9456,.8529;-1.1849,-.4509,1.7532;-3.5609,1.8812,-.915;-3.4018,1.4904,.8151;-3.5891,-.9464,1.5034;-3.2092,-2.219,.316; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227146110 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7697,-.038,-.1817;1.5574,-1.2312,-.6659;1.3277,1.0137,.3329;2.9808,-1.1633,-.0839;1.0675,-2.1777,-.3802;1.5826,-1.2227,-1.7711;2.7493,1.2917,.6408;3.5855,.2476,-.1407;2.946,-1.4929,.9691;3.6405,-1.8701,-.6119;3.0568,2.3133,.3646;2.9248,1.1966,1.7268;3.6491,.5682,-1.1947;4.6167,.2304,.2471;-1.0552,-.1323,-.381;-1.4862,1.3502,-.3051;-3.0933,-.2151,-.5051;-1.4474,-1.005,.8376;-1.0139,-.6206,-1.3655;-3.0179,1.2546,-.193;-.9718,1.8252,.5477;-1.16,1.8712,-1.2167;-2.9577,-1.1957,.6308;-3.4833,-.5402,-1.4726;-.8788,-1.946,.8533;-1.1876,-.4516,1.7534;-3.5586,1.8814,-.9152;-3.3988,1.4898,.8148;-3.5847,-.9453,1.5039;-3.2088,-2.2186,.3158; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227050552 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7547,-.0389,-.1842;1.5583,-1.2299,-.6651;1.3278,1.0139,.3335;2.9808,-1.1633,-.0838;1.0683,-2.1764,-.3797;1.5835,-1.2222,-1.7704;2.7495,1.2906,.6405;3.5858,.2475,-.141;2.9463,-1.4927,.9692;3.6407,-1.8701,-.6114;3.0553,2.3125,.363;2.9255,1.1963,1.7264;3.6489,.5682,-1.1948;4.6169,.2307,.2467;-1.0236,-.1292,-.3744;-1.4851,1.3477,-.3055;-3.1124,-.2152,-.5038;-1.4464,-1.0037,.8357;-1.0376,-.6194,-1.3596;-3.0173,1.2518,-.1941;-.9778,1.8285,.548;-1.1603,1.8712,-1.2164;-2.9573,-1.1944,.6278;-3.4864,-.5418,-1.4763;-.8808,-1.9467,.8541;-1.1904,-.4529,1.7543;-3.5557,1.8819,-.9155;-3.3954,1.4893,.8144;-3.5796,-.9444,1.5046;-3.2082,-2.2182,.3157; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0226971992 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7402,-.0394,-.1865;1.5587,-1.2285,-.6644;1.3272,1.0135,.3339;2.9807,-1.1631,-.0836;1.0693,-2.1753,-.3793;1.5843,-1.2215,-1.7697;2.7495,1.2893,.64;3.5862,.2473,-.1412;2.9466,-1.4925,.9694;3.6404,-1.8701,-.6111;3.0534,2.3115,.3614;2.9259,1.1959,1.726;3.6488,.5682,-1.1949;4.6173,.2309,.2463;-.9923,-.126,-.3676;-1.4835,1.345,-.3058;-3.1322,-.2154,-.5025;-1.4449,-1.0022,.8338;-1.0568,-.6169,-1.3512;-3.0164,1.2486,-.1955;-.9841,1.8329,.5482;-1.1606,1.8712,-1.216;-2.9566,-1.1928,.6244;-3.4899,-.5433,-1.4801;-.883,-1.9476,.8554;-1.1934,-.4548,1.7558;-3.5521,1.8826,-.9156;-3.3917,1.4888,.8138;-3.5738,-.9438,1.5054;-3.2073,-2.2178,.3156; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0226918751 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7263,-.0393,-.1886;1.5587,-1.2269,-.6637;1.3261,1.0127,.3341;2.9804,-1.1628,-.0834;1.0705,-2.1743,-.3789;1.5851,-1.2206,-1.769;2.7494,1.2877,.6393;3.5866,.2471,-.1415;2.9469,-1.4922,.9697;3.6396,-1.8702,-.6111;3.0511,2.3104,.3598;2.9261,1.1953,1.7254;3.6487,.5681,-1.1952;4.6177,.2312,.2458;-.9615,-.1226,-.3606;-1.4814,1.3421,-.3058;-3.153,-.2156,-.5011;-1.443,-1.0004,.8318;-1.0712,-.6133,-1.3409;-3.0153,1.245,-.197;-.9908,1.8383,.5484;-1.1607,1.8709,-1.2156;-2.9556,-1.1911,.6206;-3.4937,-.545,-1.484;-.8855,-1.9486,.8571;-1.1967,-.4573,1.758;-3.5477,1.8835,-.9158;-3.3875,1.4883,.8129;-3.5672,-.9435,1.5064;-3.2059,-2.2173,.3154; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0226899212 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7136,-.0389,-.1904;1.5583,-1.225,-.6629;1.3244,1.0115,.3341;2.98,-1.1623,-.083;1.0716,-2.1735,-.3787;1.5858,-1.2195,-1.7681;2.7489,1.2859,.6385;3.5871,.2469,-.1419;2.9472,-1.4917,.97;3.6381,-1.8703,-.6112;3.0483,2.309,.3581;2.9259,1.1946,1.7246;3.6487,.5679,-1.1955;4.6182,.2314,.2453;-.9315,-.119,-.3532;-1.4787,1.339,-.3057;-3.175,-.2158,-.4996;-1.4404,-.9984,.8298;-1.0804,-.6089,-1.3294;-3.0138,1.241,-.1988;-.9979,1.8447,.5484;-1.1606,1.8702,-1.2152;-2.9544,-1.1891,.6165;-3.4979,-.5467,-1.4879;-.8881,-1.9497,.859;-1.2002,-.4603,1.7607;-3.5423,1.8847,-.916;-3.3829,1.4875,.8118;-3.5596,-.9434,1.5073;-3.204,-2.2167,.3151; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0226921321 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7025,-.0381,-.1919;1.5573,-1.223,-.662;1.3223,1.01,.3341;2.9794,-1.1616,-.0826;1.0727,-2.1726,-.3786;1.5863,-1.2179,-1.7672;2.748,1.2836,.6374;3.5876,.2465,-.1423;2.9474,-1.4911,.9705;3.6358,-1.8706,-.6115;3.045,2.3074,.3563;2.9254,1.1936,1.7236;3.6488,.5675,-1.196;4.6188,.2317,.2447;-.9028,-.1152,-.3455;-1.4752,1.3355,-.3054;-3.1986,-.2159,-.4981;-1.4372,-.9961,.8279;-1.0842,-.604,-1.3171;-3.012,1.2365,-.2008;-1.0055,1.8521,.5484;-1.16,1.8688,-1.2148;-2.9527,-1.187,.6118;-3.5024,-.5485,-1.4919;-.8908,-1.9509,.8611;-1.2039,-.4638,1.764;-3.5358,1.8861,-.9163;-3.3775,1.4866,.8103;-3.551,-.9438,1.5083;-3.2013,-2.216,.3145; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0226989007 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.694,-.0369,-.1929;1.5559,-1.2206,-.6611;1.3198,1.0084,.3341;2.9786,-1.1607,-.0821;1.0733,-2.1715,-.3785;1.5863,-1.2158,-1.7662;2.7467,1.281,.636;3.5882,.2461,-.1429;2.9475,-1.4902,.971;3.6328,-1.871,-.6118;3.041,2.3054,.3544;2.9245,1.1921,1.7223;3.649,.5668,-1.1967;4.6193,.232,.2442;-.8763,-.1112,-.3373;-1.4709,1.3316,-.3048;-3.2243,-.2161,-.4963;-1.4331,-.9934,.8259;-1.0828,-.599,-1.3046;-3.0097,1.2313,-.2033;-1.0134,1.8603,.5483;-1.1586,1.8664,-1.2145;-2.9505,-1.1847,.6064;-3.5076,-.5505,-1.4959;-.8933,-1.9519,.863;-1.2076,-.4676,1.7678;-3.5279,1.8878,-.9167;-3.3714,1.4855,.8084;-3.541,-.9447,1.5092;-3.1977,-2.2153,.3135; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227099592 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.689,-.0356,-.1932;1.5542,-1.2178,-.66;1.3175,1.007,.3346;2.9773,-1.1597,-.0815;1.0731,-2.1697,-.3783;1.5859,-1.2129,-1.7651;2.7449,1.2781,.6343;3.5887,.2456,-.1437;2.9472,-1.489,.9717;3.629,-1.8717,-.6121;3.0367,2.3031,.3525;2.9232,1.1902,1.7206;3.6495,.5659,-1.1976;4.6197,.2322,.2438;-.8532,-.1071,-.3288;-1.4657,1.3272,-.3039;-3.2527,-.2162,-.4943;-1.4283,-.9903,.8239;-1.0771,-.5941,-1.2926;-3.0068,1.2256,-.2063;-1.0217,1.8688,.5482;-1.1561,1.8627,-1.2142;-2.9476,-1.1822,.6004;-3.5141,-.5525,-1.4998;-.8953,-1.9526,.8644;-1.2111,-.4715,1.7718;-3.5182,1.89,-.9175;-3.3643,1.4843,.8059;-3.5297,-.9467,1.51;-3.1925,-2.2146,.3117; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227236983 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6883,-.0342,-.1927;1.5524,-1.2148,-.6589;1.3158,1.0064,.3357;2.9757,-1.1587,-.081;1.0718,-2.1671,-.3781;1.5848,-1.2093,-1.764;2.7429,1.275,.6323;3.5891,.2449,-.1449;2.9463,-1.4873,.9725;3.6246,-1.8727,-.6122;3.0324,2.3007,.3506;2.9218,1.1878,1.7186;3.6502,.5646,-1.1989;4.6198,.2324,.2436;-.8346,-.1032,-.3204;-1.4599,1.3223,-.3029;-3.2835,-.2162,-.4919;-1.4229,-.9868,.8219;-1.0684,-.5898,-1.2821;-3.0033,1.2195,-.2099;-1.0296,1.8765,.548;-1.1519,1.8574,-1.2141;-2.9441,-1.1798,.5938;-3.5227,-.5545,-1.5028;-.8963,-1.9526,.8648;-1.214,-.475,1.7756;-3.5069,1.8925,-.9187;-3.3564,1.4833,.8026;-3.5174,-.9504,1.5106;-3.1856,-2.214,.3087; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227375431 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6909,-.0327,-.1911;1.5509,-1.2116,-.6577;1.3153,1.007,.3377;2.9739,-1.1579,-.0805;1.0692,-2.1636,-.3778;1.583,-1.2052,-1.7628;2.7413,1.2723,.6304;3.5892,.244,-.1464;2.9445,-1.4851,.9734;3.6201,-1.8743,-.6116;3.0294,2.2984,.349;2.9212,1.1851,1.7165;3.651,.5629,-1.2006;4.6193,.2324,.2434;-.8204,-.0999,-.3125;-1.454,1.3169,-.3018;-3.3161,-.2159,-.4888;-1.4174,-.9829,.8197;-1.0576,-.5866,-1.2738;-2.9997,1.2134,-.2142;-1.0357,1.8816,.5478;-1.1461,1.8506,-1.2139;-2.9401,-1.1778,.5867;-3.5349,-.556,-1.504;-.8959,-1.9513,.864;-1.2159,-.4774,1.7784;-3.4947,1.8951,-.9208;-3.3483,1.483,.7985;-3.5055,-.9568,1.5107;-3.1766,-2.2138,.3039; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227473167 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6954,-.0308,-.1881;1.55,-1.2084,-.6566;1.3163,1.0087,.341;2.972,-1.1575,-.08;1.0659,-2.1594,-.3776;1.5811,-1.2004,-1.7617;2.741,1.2704,.6287;3.5891,.2428,-.1484;2.942,-1.4826,.9745;3.6161,-1.8766,-.61;3.029,2.2966,.3477;2.9229,1.1826,1.7144;3.6515,.5608,-1.2029;4.6187,.2317,.2425;-.8096,-.0977,-.3059;-1.4484,1.3107,-.3013;-3.3494,-.2152,-.4844;-1.4124,-.9788,.8173;-1.0491,-.5854,-1.2682;-2.9962,1.2078,-.2191;-1.0407,1.8835,.548;-1.1389,1.8433,-1.2135;-2.9361,-1.1766,.5793;-3.5533,-.5568,-1.5022;-.8946,-1.9491,.8628;-1.2176,-.478,1.7798;-3.4823,1.8973,-.9243;-3.3402,1.4849,.7934;-3.4942,-.9675,1.5106;-3.1655,-2.2141,.2961; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227540196 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6991,-.0286,-.1837;1.5498,-1.2051,-.6554;1.3191,1.012,.3456;2.9702,-1.1579,-.0797;1.0618,-2.155,-.3782;1.5786,-1.1949,-1.7608;2.7433,1.2698,.6275;3.5886,.2412,-.1511;2.9386,-1.48,.9757;3.6125,-1.8798,-.6078;3.0334,2.2959,.3475;2.9278,1.181,1.7128;3.6507,.5581,-1.2059;4.6182,.2297,.2397;-.7999,-.0971,-.302;-1.4443,1.304,-.3018;-3.3808,-.2138,-.4781;-1.4091,-.9747,.8149;-1.0161,-.5835,-1.2636;-2.9943,1.2036,-.2243;-1.0409,1.879,.5474;-1.132,1.8362,-1.2133;-2.9332,-1.177,.5722;-3.5829,-.5557,-1.4946;-.8922,-1.9454,.8621;-1.2181,-.4751,1.7787;-3.4728,1.8974,-.9302;-3.3357,1.4907,.7867;-3.4886,-.9854,1.5092;-3.1529,-2.2151,.2832; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227312083 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7079,-.0244,-.1781;1.5491,-1.2019,-.6545;1.3214,1.0139,.3502;2.9695,-1.1578,-.0783;1.0588,-2.1491,-.3781;1.5791,-1.1851,-1.7589;2.7475,1.2698,.6273;3.5894,.2397,-.1535;2.9359,-1.4759,.9784;3.6098,-1.8841,-.6028;3.037,2.294,.342;2.9398,1.1803,1.7109;3.648,.5544,-1.2094;4.6205,.2278,.2329;-.798,-.0974,-.2992;-1.4414,1.2983,-.3037;-3.4034,-.2119,-.4716;-1.4069,-.9722,.812;-1.0731,-.5964,-1.2685;-2.9923,1.2012,-.2295;-1.0577,1.8815,.5506;-1.1236,1.8309,-1.2126;-2.9299,-1.1793,.5653;-3.6293,-.5539,-1.4833;-.8934,-1.9443,.8682;-1.2298,-.4721,1.7786;-3.4555,1.8995,-.941;-3.3229,1.5022,.7803;-3.4716,-1.011,1.5151;-3.1358,-2.2163,.262; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0227109884 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7045,-.0226,-.1755;1.5512,-1.1986,-.6529;1.3266,1.0165,.3558;2.9692,-1.1589,-.0769;1.0565,-2.1464,-.3815;1.5801,-1.1791,-1.7581;2.7537,1.2704,.6269;3.5903,.2379,-.1567;2.9338,-1.4731,.9809;3.6089,-1.8877,-.5985;3.0455,2.2942,.3402;2.951,1.1834,1.7102;3.6439,.551,-1.2132;4.6233,.2258,.2249;-.7936,-.0989,-.3003;-1.4411,1.2945,-.3056;-3.42,-.2093,-.4628;-1.4078,-.9695,.8118;-1.0154,-.5913,-1.2625;-2.9932,1.2012,-.2341;-1.0519,1.8713,.5484;-1.1207,1.8286,-1.2131;-2.9291,-1.1842,.5593;-3.6845,-.5486,-1.4642;-.8896,-1.9387,.8747;-1.2339,-.4623,1.775;-3.455,1.894,-.9512;-3.3262,1.516,.7717;-3.4773,-1.0428,1.5102;-3.1237,-2.2186,.2376; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0226650116 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7127,-.0193,-.1683;1.5506,-1.1955,-.6513;1.3299,1.0206,.3632;2.9689,-1.1597,-.0754;1.0547,-2.1432,-.3824;1.5797,-1.1736,-1.7563;2.761,1.2703,.6259;3.5921,.2356,-.1607;2.9334,-1.4717,.9828;3.606,-1.8909,-.597;3.0529,2.2938,.3387;2.9612,1.1835,1.7084;3.641,.547,-1.2179;4.6267,.2228,.2164;-.7874,-.0992,-.3002;-1.4419,1.2901,-.3102;-3.4374,-.2065,-.4524;-1.41,-.9664,.8104;-1.0084,-.5953,-1.2654;-2.995,1.2014,-.2387;-1.0485,1.868,.5417;-1.1243,1.8254,-1.218;-2.9282,-1.1916,.5512;-3.7561,-.5429,-1.4444;-.8891,-1.9336,.8835;-1.2417,-.4524,1.7712;-3.4568,1.8883,-.9615;-3.3287,1.5283,.7632;-3.4804,-1.0748,1.5028;-3.1136,-2.222,.2123; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0226142185 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7087,-.0156,-.1642;1.5532,-1.1914,-.6478;1.3378,1.0189,.3683;2.9704,-1.16,-.0741;1.0553,-2.1388,-.3817;1.5819,-1.1665,-1.7527;2.7679,1.2707,.6264;3.5948,.234,-.1634;2.9366,-1.4702,.9849;3.6057,-1.893,-.5952;3.0575,2.2933,.3337;2.975,1.1855,1.7078;3.6387,.5446,-1.221;4.6313,.2219,.2087;-.7891,-.0999,-.3006;-1.4419,1.2883,-.3154;-3.4494,-.2043,-.4435;-1.4112,-.9644,.8092;-1.0054,-.5992,-1.2631;-2.995,1.2011,-.2433;-1.0568,1.8724,.5384;-1.1237,1.8221,-1.2237;-2.9259,-1.1979,.5426;-3.849,-.5332,-1.4104;-.8885,-1.9298,.8945;-1.2565,-.4445,1.77;-3.4558,1.8861,-.9693;-3.321,1.5406,.758;-3.4725,-1.1053,1.502;-3.1034,-2.2243,.1878; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0225642572 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7176,-.0144,-.1596;1.5523,-1.191,-.6463;1.3364,1.0232,.3748;2.9715,-1.1605,-.0733;1.0541,-2.1382,-.3796;1.5806,-1.1659,-1.7514;2.7729,1.2691,.6251;3.5974,.2327,-.1658;2.9379,-1.4692,.9861;3.6044,-1.8954,-.5948;3.0627,2.292,.3336;2.9825,1.1853,1.7062;3.6384,.542,-1.224;4.6349,.2193,.2031;-.7828,-.0985,-.3001;-1.4444,1.2872,-.3206;-3.4587,-.2021,-.4351;-1.4148,-.961,.8092;-.996,-.6004,-1.2665;-2.9968,1.2018,-.246;-1.0464,1.8673,.5257;-1.1283,1.8178,-1.2316;-2.9247,-1.2051,.5352;-3.9385,-.5224,-1.3705;-.8867,-1.9223,.9016;-1.2628,-.4341,1.7653;-3.4604,1.8804,-.9759;-3.3257,1.5491,.7517;-3.4823,-1.1377,1.4897;-3.0891,-2.2281,.1616; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0225233090 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7114,-.0115,-.1557;1.5546,-1.1877,-.6423;1.346,1.0199,.3779;2.9734,-1.1606,-.0729;1.0555,-2.1347,-.3764;1.5805,-1.162,-1.7474;2.7784,1.2698,.6262;3.6001,.2318,-.168;2.9424,-1.4687,.9867;3.6044,-1.8964,-.5953;3.0664,2.292,.3307;2.9925,1.1856,1.7062;3.6379,.5409,-1.2263;4.6387,.2191,.1981;-.7871,-.099,-.2999;-1.4437,1.2864,-.3263;-3.4684,-.2004,-.4279;-1.4157,-.9584,.809;-.9964,-.6028,-1.2612;-2.9962,1.2021,-.2495;-1.0571,1.8826,.5204;-1.1306,1.8129,-1.2409;-2.9216,-1.2121,.5262;-4.0199,-.5102,-1.3269;-.8843,-1.9173,.9143;-1.2805,-.4262,1.7668;-3.4595,1.8796,-.9806;-3.318,1.5599,.7484;-3.4767,-1.1712,1.4868;-3.076,-2.2297,.1348; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0224926332 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7191,-.0109,-.1524;1.5535,-1.1881,-.6406;1.3428,1.0235,.3833;2.9746,-1.1609,-.0726;1.0546,-2.1346,-.3729;1.5789,-1.1621,-1.7456;2.7823,1.2676,.625;3.6023,.2308,-.17;2.9451,-1.4681,.9873;3.6032,-1.8982,-.596;3.0699,2.2902,.3299;2.9997,1.1852,1.7047;3.6376,.5391,-1.2287;4.642,.2172,.1931;-.7805,-.0972,-.2984;-1.4463,1.2866,-.3321;-3.4751,-.1982,-.4198;-1.42,-.9543,.8107;-.9906,-.606,-1.2615;-2.9977,1.2027,-.2514;-1.0488,1.8775,.506;-1.1332,1.8067,-1.2502;-2.9195,-1.2197,.5174;-4.0957,-.4948,-1.2759;-.8821,-1.9081,.9254;-1.2919,-.4144,1.7635;-3.4621,1.8755,-.9865;-3.3186,1.5692,.7437;-3.4827,-1.2087,1.4737;-3.0579,-2.2317,.102; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0224623939 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.715,-.0089,-.1483;1.5549,-1.1859,-.6368;1.3517,1.021,.3859;2.9761,-1.1611,-.0727;1.055,-2.1321,-.3689;1.5768,-1.1607,-1.742;2.7869,1.2685,.6262;3.6043,.2301,-.1721;2.9487,-1.4679,.9874;3.6031,-1.8989,-.5971;3.0739,2.2905,.3296;3.0068,1.1845,1.705;3.6368,.5386,-1.2307;4.6447,.2166,.1887;-.7851,-.098,-.2989;-1.4456,1.2848,-.3382;-3.4839,-.1966,-.4129;-1.4215,-.9496,.8118;-.9893,-.6086,-1.258;-2.9969,1.2039,-.253;-1.0521,1.8904,.4975;-1.1381,1.8009,-1.2607;-2.9155,-1.2273,.5077;-4.1685,-.4795,-1.2229;-.8801,-1.9001,.9404;-1.3077,-.4012,1.7628;-3.4627,1.8727,-.9905;-3.3156,1.5799,.7401;-3.4834,-1.2476,1.4618;-3.0388,-2.2322,.0714; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0224477817 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7197,-.008,-.1454;1.5538,-1.1862,-.6344;1.3488,1.0235,.3906;2.977,-1.1615,-.0726;1.0541,-2.1317,-.3643;1.5748,-1.1611,-1.7396;2.7901,1.266,.6251;3.6059,.2292,-.1743;2.9515,-1.4673,.9878;3.6018,-1.9007,-.5979;3.0764,2.2886,.3285;3.0137,1.1832,1.7035;3.6357,.537,-1.2333;4.6474,.2153,.1835;-.7793,-.0963,-.2964;-1.448,1.2856,-.3447;-3.4886,-.1938,-.4042;-1.4257,-.9452,.8146;-.9834,-.6135,-1.2553;-2.9981,1.2041,-.2551;-1.0499,1.89,.4851;-1.1396,1.7943,-1.2707;-2.9118,-1.2353,.4965;-4.2319,-.4621,-1.1648;-.8771,-1.8894,.957;-1.3266,-.3879,1.7623;-3.4645,1.8694,-.9958;-3.3118,1.5903,.7364;-3.4828,-1.2906,1.449;-3.0175,-2.2318,.0333; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0224252023 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7179,-.0066,-.1412;1.5547,-1.185,-.6307;1.3565,1.0217,.3931;2.9784,-1.1617,-.0728;1.0543,-2.1301,-.3595;1.5722,-1.1612,-1.7361;2.7941,1.2669,.6267;3.6073,.2288,-.1761;2.9556,-1.4677,.9876;3.602,-1.9007,-.5995;3.0802,2.289,.3292;3.0196,1.1826,1.7043;3.634,.5371,-1.235;4.6496,.215,.179;-.7837,-.0971,-.2976;-1.4473,1.2832,-.351;-3.4987,-.1931,-.3976;-1.4278,-.9392,.8157;-.9826,-.6166,-1.2535;-2.9966,1.2057,-.2552;-1.0468,1.8973,.4729;-1.1461,1.7882,-1.2818;-2.9067,-1.2427,.4867;-4.3008,-.4451,-1.1047;-.8765,-1.8796,.9719;-1.3399,-.3728,1.7579;-3.4656,1.8668,-.9981;-3.3105,1.5997,.7332;-3.4851,-1.3264,1.4291;-2.9966,-2.2302,.0035; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0224268642 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= 269 269 269 269 269 MxSgAt= 30 MxSgA2= 30. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7195,-.0059,-.139;1.5533,-1.1857,-.6277;1.3539,1.0236,.3965;2.9791,-1.1622,-.073;1.0536,-2.13,-.3532;1.5688,-1.1635,-1.7331;2.7964,1.2644,.6255;3.6085,.2278,-.1783;2.9591,-1.4677,.9876;3.6003,-1.9022,-.6015;3.0821,2.2872,.3291;3.0244,1.18,1.7029;3.633,.5358,-1.2374;4.6516,.2138,.1744;-.7771,-.0956,-.294;-1.4496,1.2842,-.3584;-3.5018,-.1887,-.3876;-1.4314,-.9346,.8193;-.9763,-.6217,-1.2491;-2.9986,1.206,-.2567;-1.0469,1.9051,.4596;-1.1495,1.7795,-1.2947;-2.9029,-1.2508,.474;-4.3321,-.4274,-1.0493;-.8716,-1.8676,.9927;-1.364,-.3571,1.7597;-3.4694,1.8641,-1.0011;-3.3055,1.6082,.7314;-3.4862,-1.38,1.4179;-2.9686,-2.2294,-.0419; 1 open 1 0 1 -467.282007606525 -467.334687732096 -0.052680125571 -467.395372969945 -0.060685237849 -467.404007057735 -0.008634087789 -467.405652945299 -0.001645887564 -467.406920786570 -0.001267841271 -467.407530700639 -0.000609914069 -467.407799196491 -0.000268495851 -467.407906426090 -0.000107229599 -467.407966167049 -0.000059740960 -467.407997912219 -0.000031745170 -467.408012004229 -0.000014092010 -467.408017085119 -0.000005080891 -467.408018459119 -0.000001374000 -467.408079771043 -0.000061311923 -467.408080139254 -0.000000368211 -467.408080158300 -0.000000019046 -467.408080166515 -0.000000008215 -467.408080173101 -0.000000006586 -467.408080178208 -0.000000005108 -467.408080183190 -0.000000004982 -467.408080185859 -0.000000002669 -467.408080187243 -0.000000001384 -467.408080187997 -0.000000000754 -467.408080188260 -0.000000000263 -467.408080188332 -0.000000000071 -467.408080188336 -0.000000000004 -467.408080188333 0.000000000003 -467.408080188 28 0.4069 4.616738362838e+02 -2.478895445675e+03 8.501871037951e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 0.4069 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254561407. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.94D-01 1.68D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 2.35D-02 6.53D-02. 87 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.58D-03 8.73D-03. 87 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 2.60D-05 5.30D-04. 87 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 2.69D-07 5.02D-05. 87 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.58D-09 5.38D-06. 87 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.61D-11 4.86D-07. 40 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 2.00D-13 2.80D-08. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.56D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 6.05D-16 Solved reduced A of dimension 655 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 202.781 22.914 145.061 15.277 12.976 126.158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H C C H H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.16690 -0.04355 -0.29080 0.01289 0.00232 0.00198 -0.00887 -0.02412 -0.00026 -0.00033 -0.00262 -0.00134 0.00048 -0.00201 0.00135 0.07329 0.16728 0.06244 0.01531 -0.02192 0.00063 -0.00038 -0.02691 -0.00466 -0.00011 -0.00053 0.00058 0.00274 0.00388 0.00035 93.81175 -24.47764 -163.45610 7.24264 5.17460 4.42378 -4.98573 -13.55725 -0.57001 -0.73779 -5.85146 -2.99784 1.06271 -4.48636 0.75667 41.19623 94.02534 35.09525 34.21100 -12.32339 1.41630 -0.83814 -15.12362 -10.42242 -0.23566 -1.17524 1.29238 6.11907 8.67628 0.77253 33.47437 -8.73423 -58.32520 2.58435 1.84643 1.57851 -1.77903 -4.83756 -0.20340 -0.26326 -2.08795 -1.06970 0.37920 -1.60085 0.27000 14.69984 33.55058 12.52286 12.20733 -4.39729 0.50537 -0.29907 -5.39648 -3.71898 -0.08409 -0.41936 0.46115 2.18343 3.09591 0.27566 31.29223 -8.16486 -54.52309 2.41588 1.72606 1.47561 -1.66306 -4.52221 -0.19014 -0.24610 -1.95184 -0.99997 0.35448 -1.49649 0.25240 13.74158 31.36348 11.70652 11.41156 -4.11064 0.47243 -0.27957 -5.04470 -3.47655 -0.07861 -0.39202 0.43109 2.04110 2.89410 0.25769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.233850 0.007904 -0.056444 0.010998 0.000629 0.003749 -0.046984 -0.001814 0.001519 0.001134 -0.006778 -0.004300 0.000757 -0.003559 -0.165952 -0.000488 0.459128 0.005939 0.006723 -0.003075 -0.015127 -0.002228 -0.005123 0.003580 0.000936 -0.000733 -0.003648 -0.004204 -0.003090 -0.002986 -0.182989 -0.022988 -0.079897 -0.008658 -0.001102 -0.000614 0.022766 -0.007407 -0.003494 -0.001509 0.000266 0.006536 0.002820 0.002130 0.084715 0.021975 -0.245967 -0.011817 0.000493 0.003563 0.008801 0.004139 0.000317 -0.025558 0.000232 -0.003197 0.006998 0.003996 -0.001662 0.004393 -0.050861 0.015084 0.136341 -0.002340 0.000473 -0.003135 0.024218 0.009221 0.001975 0.000375 0.006512 -0.002236 -0.003577 0.001430 0.081237 -0.021487 -0.213160 0.005878 -0.007216 -0.000488 0.006325 -0.001911 0.004806 0.021979 -0.001168 0.003930 -0.003350 0.000208 0.004752 -0.001407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.020618 0.024961 0.377931 0.001856 -0.003667 -0.000930 0.011792 0.026693 0.000928 0.000177 -0.008184 0.001710 0.002500 0.001743 -0.039914 0.015795 -0.029973 -0.010069 -0.001450 -0.006391 0.005079 0.003542 0.000545 0.005202 -0.003085 -0.002837 -0.001935 -0.001236 -0.000005 0.000003 0.035403 0.009645 0.154480 0.007091 0.001505 -0.001227 -0.003083 0.017614 0.000670 0.000080 0.001556 -0.007419 0.003176 -0.001208 -0.061403 -0.011015 -0.156260 0.018741 -0.000424 -0.001837 -0.000572 -0.005141 -0.003561 0.013753 0.001132 0.003633 -0.000750 -0.000397 -0.001198 -0.000815 -0.065455 -0.018569 -0.085119 -0.001502 0.000671 -0.000010 0.002988 -0.018256 0.000096 -0.000299 0.000215 -0.000002 -0.000878 -0.001087 -0.008211 -0.010701 0.006170 -0.013890 -0.006926 0.001931 0.001502 -0.001583 -0.003267 0.017191 -0.001090 0.002499 -0.000970 0.004562 -0.003366 -0.005016 -0.0733 0.9185 0.3885 -0.0932 -0.3941 0.9143 0.9929 0.0308 0.1145 -0.2123 -0.0263 0.2386 -28.491 -3.523 32.014 -10.166 -1.257 11.423 -9.503 -1.175 10.679 1 C 13 -0.4564 0.8254 0.3324 0.8362 0.2702 0.4772 -0.304 -0.4957 0.8135 -0.0443 0.0215 0.0228 -5.94 2.881 3.059 -2.12 1.028 1.091 -1.981 0.961 1.02 2 C 13 0.684 -0.6814 -0.2605 -0.0574 -0.4063 0.9119 0.7272 0.6088 0.317 -0.4918 0.1645 0.3273 -65.995 22.08 43.915 -23.549 7.879 15.67 -22.014 7.365 14.648 3 C 13 -0.2122 0.898 0.3855 -0.3326 -0.4373 0.8356 0.9189 0.0491 0.3914 -0.0097 -0.0044 0.0141 -1.307 -0.587 1.895 -0.466 -0.21 0.676 -0.436 -0.196 0.632 4 C 13 0.6156 0.7334 -0.2884 -0.0194 0.38 0.9248 0.7878 -0.5637 0.2482 -0.0044 7.0E-4 0.0037 -2.371 0.383 1.989 -0.846 0.136 0.71 -0.791 0.128 0.663 5 H 1 0.1779 0.0641 0.982 0.1754 0.9798 -0.0957 0.9683 -0.1893 -0.1631 -0.0034 -8.0E-4 0.0041 -1.792 -0.416 2.208 -0.639 -0.148 0.788 -0.598 -0.139 0.736 6 H 1 0.9853 -0.1637 0.0481 -0.1467 -0.6688 0.7288 0.0871 0.7252 0.683 -0.0491 0.0221 0.027 -6.588 2.965 3.623 -2.351 1.058 1.293 -2.197 0.989 1.208 7 C 13 -0.6076 0.666 0.4327 -0.1306 -0.6211 0.7728 0.7834 0.413 0.4644 -0.0436 0.0209 0.0227 -5.853 2.807 3.046 -2.089 1.002 1.087 -1.952 0.936 1.016 8 C 13 -0.177 0.9842 0.0043 0.7648 0.1403 -0.6288 0.6194 0.108 0.7776 -0.0037 0.0011 0.0025 -1.953 0.608 1.345 -0.697 0.217 0.48 -0.651 0.203 0.449 9 H 1 -0.0691 0.9856 0.1543 -0.0706 -0.1591 0.9847 0.9951 0.0571 0.0806 -0.0016 4.0E-4 0.0012 -0.837 0.223 0.614 -0.299 0.08 0.219 -0.279 0.074 0.205 10 H 1 0.8344 0.5459 -0.0754 -0.4582 0.7632 0.4556 0.3063 -0.3457 0.887 -0.0123 0.0053 0.007 -6.548 2.831 3.717 -2.337 1.01 1.326 -2.184 0.944 1.24 11 H 1 0.7558 -0.0743 0.6506 -0.5866 0.3647 0.7231 0.2909 0.9282 -0.232 -0.0109 0.0038 0.0071 -5.791 2.018 3.774 -2.067 0.72 1.346 -1.932 0.673 1.259 12 H 1 -0.4991 0.232 0.8349 0.605 -0.5965 0.5274 0.6204 0.7683 0.1573 -0.0057 0.0011 0.0047 -3.051 0.566 2.486 -1.089 0.202 0.887 -1.018 0.189 0.829 13 H 1 0.9583 -0.2367 0.1601 0.0082 0.5827 0.8126 0.2856 0.7775 -0.5603 -0.0042 6.0E-4 0.0036 -2.236 0.341 1.896 -0.798 0.122 0.677 -0.746 0.114 0.632 14 H 1 0.9629 0.1485 0.2254 -0.0922 0.9658 -0.2424 -0.2537 0.2127 0.9436 -0.1865 0.0906 0.0959 -25.024 12.156 12.868 -8.929 4.338 4.592 -8.347 4.055 4.292 15 C 13 0.337 0.0968 0.9365 0.8163 -0.5256 -0.2395 0.4691 0.8452 -0.2562 -0.0266 -0.0074 0.034 -3.564 -0.997 4.561 -1.272 -0.356 1.627 -1.189 -0.333 1.521 16 C 13 0.2058 0.5145 0.8324 -0.0766 0.8565 -0.5104 0.9756 -0.0413 -0.2157 -0.248 -0.247 0.4949 -33.276 -33.14 66.416 -11.874 -11.825 23.699 -11.1 -11.054 22.154 17 C 13 -0.0161 0.8716 0.49 0.7663 0.3255 -0.5539 0.6423 -0.3666 0.6731 -0.0194 -0.0119 0.0313 -2.609 -1.595 4.204 -0.931 -0.569 1.5 -0.87 -0.532 1.402 18 C 13 0.061 0.5093 0.8584 0.3648 0.7892 -0.4941 0.9291 -0.3433 0.1376 -0.0114 0.0042 0.0072 -6.059 2.219 3.839 -2.162 0.792 1.37 -2.021 0.74 1.281 19 H 1 0.8595 0.5025 0.0934 0.0683 -0.294 0.9534 -0.5065 0.8131 0.287 -0.007 -0.0012 0.0082 -0.941 -0.163 1.104 -0.336 -0.058 0.394 -0.314 -0.054 0.368 20 C 13 0.9788 -0.2012 0.0383 -0.101 -0.3115 0.9449 0.1782 0.9287 0.3252 -0.0162 0.0059 0.0103 -8.64 3.143 5.497 -3.083 1.122 1.961 -2.882 1.048 1.833 21 H 1 0.7433 -0.1381 0.6546 -0.4416 0.6337 0.6352 0.5025 0.7612 -0.41 -0.0074 1.0E-4 0.0073 -3.956 0.045 3.911 -1.412 0.016 1.396 -1.32 0.015 1.305 22 H 1 0.9416 0.0834 0.3262 -0.2088 0.9047 0.3714 -0.2642 -0.4178 0.8693 -0.0063 -0.0012 0.0075 -0.847 -0.154 1.001 -0.302 -0.055 0.357 -0.282 -0.051 0.334 23 C 13 -0.023 0.9529 -0.3024 0.903 -0.11 -0.4152 0.4289 0.2827 0.858 -0.0311 -0.0034 0.0345 -16.615 -1.802 18.417 -5.929 -0.643 6.572 -5.542 -0.601 6.143 24 H 1 0.6528 0.755 0.0621 -0.2535 0.1405 0.9571 0.7139 -0.6405 0.2831 -0.0025 -0.0016 0.0042 -1.347 -0.869 2.216 -0.481 -0.31 0.791 -0.449 -0.29 0.739 25 H 1 0.5738 0.7313 -0.3687 0.6932 -0.6734 -0.2569 0.4361 0.1081 0.8934 -0.0067 7.0E-4 0.006 -3.565 0.361 3.204 -1.272 0.129 1.143 -1.189 0.12 1.069 26 H 1 0.7881 0.1799 0.5887 -0.5925 -0.0375 0.8047 -0.1669 0.983 -0.077 -0.0046 -0.0028 0.0074 -2.481 -1.469 3.949 -0.885 -0.524 1.409 -0.827 -0.49 1.317 27 H 1 0.9701 0.2091 -0.1229 0.2166 -0.5189 0.8269 -0.1092 0.8289 0.5487 -0.0044 -0.0028 0.0072 -2.358 -1.472 3.83 -0.841 -0.525 1.367 -0.787 -0.491 1.278 28 H 1 0.7434 0.5773 0.3378 -0.6586 0.7197 0.2196 -0.1163 -0.3858 0.9152 -0.0036 -0.0027 0.0063 -1.941 -1.433 3.374 -0.693 -0.511 1.204 -0.647 -0.478 1.125 29 H 1 -1.23299008e-01 -4.29195937e-01 -1.99611128e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 6 1 6 1 1 6 1 1 1 1 1 1 1 0.000000071 -0.000001105 -0.000000514 -0.000000368 -0.000000173 0.000000682 0.000000731 0.000000776 -0.000000091 0.000000107 0.000000102 0.000000508 -0.000000188 -0.000000333 0.000000921 -0.000000088 -0.000000897 0.000000509 -0.000000249 0.000000151 -0.000000926 -0.000000421 -0.000000115 -0.000000093 -0.000000129 0.000000202 0.000000501 -0.000000112 -0.000000700 0.000000696 0.000000164 -0.000000120 -0.000001089 0.000000169 0.000000561 -0.000000487 0.000000072 -0.000000851 -0.000000334 0.000000300 -0.000000282 -0.000000201 -0.000000283 0.000000134 -0.000000396 0.000000139 0.000000126 -0.000000045 0.000000113 -0.000000222 0.000000220 -0.000000301 0.000000022 0.000000419 -0.000000004 -0.000000638 0.000000321 -0.000000014 0.000000214 -0.000000128 -0.000000011 0.000000192 -0.000001128 0.000000209 -0.000000442 -0.000000992 0.000000106 0.000001194 0.000000862 -0.000000043 -0.000000429 0.000000173 -0.000000074 0.000000574 0.000000920 0.000000041 0.000000864 0.000000234 0.000000070 -0.000000130 -0.000000891 0.000000220 0.000000513 -0.000000932 -0.000000064 0.000000897 0.000000422 -0.000000167 -0.000000083 0.000000862 0.000001194 0.000000504 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -467.266072432789 -467.323694308679 -0.057621875890 -467.391166932817 -0.067472624138 -467.403118965863 -0.011952033047 -467.405620980001 -0.002502014138 -467.407827453025 -0.002206473024 -467.408839865610 -0.001012412585 -467.409468610068 -0.000628744458 -467.409833091553 -0.000364481485 -467.410117259595 -0.000284168042 -467.410311241465 -0.000193981870 -467.410429415456 -0.000118173991 -467.410516387491 -0.000086972035 -467.410563224006 -0.000046836515 -467.410574117556 -0.000010893550 -467.410578196680 -0.000004079124 -467.410580008202 -0.000001811522 -467.410581724883 -0.000001716680 -467.410582677129 -0.000000952246 -467.410582684042 -0.000000006914 -467.410644787209 -0.000062103167 -467.410645138351 -0.000000351142 -467.410645148806 -0.000000010455 -467.410645151584 -0.000000002779 -467.410645153961 -0.000000002377 -467.410645155924 -0.000000001963 -467.410645158564 -0.000000002640 -467.410645161773 -0.000000003209 -467.410645168532 -0.000000006759 -467.410645190905 -0.000000022374 -467.410645215228 -0.000000024323 -467.410645241084 -0.000000025856 -467.410645247701 -0.000000006617 -467.410645248541 -0.000000000840 -467.410645248606 -0.000000000065 -467.410645248609 -0.000000000003 -467.410645248616 -0.000000000007 -467.410645248616 0.000000000000 -467.410645248611 0.000000000005 -467.410645249 39 0.0415 4.616664481268e+02 -2.479368642972e+03 8.504230046926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 0.0415 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.249314810491 -467.313330027906 -0.064015217415 -467.390322791797 -0.076992763891 -467.405481132033 -0.015158340236 -467.408792985534 -0.003311853501 -467.411740717655 -0.002947732121 -467.413022295035 -0.001281577380 -467.413994969896 -0.000972674861 -467.414681391080 -0.000686421184 -467.415170268441 -0.000488877361 -467.415493779137 -0.000323510696 -467.415716062631 -0.000222283494 -467.415883989856 -0.000167927225 -467.415933758448 -0.000049768592 -467.415939681234 -0.000005922786 -467.415940880650 -0.000001199416 -467.415941310045 -0.000000429395 -467.416024903390 -0.000083593344 -467.416025262971 -0.000000359582 -467.416025271544 -0.000000008572 -467.416025273683 -0.000000002140 -467.416025274860 -0.000000001176 -467.416025275494 -0.000000000634 -467.416025276221 -0.000000000727 -467.416025276912 -0.000000000691 -467.416025277629 -0.000000000717 -467.416025278812 -0.000000001183 -467.416025280058 -0.000000001245 -467.416025280917 -0.000000000859 -467.416025281027 -0.000000000111 -467.416025281034 -0.000000000007 -467.416025281035 -0.000000000002 -467.416025281 32 0.0000 4.617333271857e+02 -2.480017851276e+03 8.507122208680e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.243839130677 -467.311103234743 -0.067264104066 -467.395508478051 -0.084405243307 -467.410755175297 -0.015246697247 -467.414350010083 -0.003594834785 -467.417439595887 -0.003089585804 -467.418753833912 -0.001314238025 -467.419832078808 -0.001078244896 -467.420656224663 -0.000824145855 -467.421165470995 -0.000509246332 -467.421499697730 -0.000334226735 -467.421732718463 -0.000233020733 -467.421829804055 -0.000097085591 -467.421839377908 -0.000009573853 -467.421839630074 -0.000000252166 -467.421913975095 -0.000074345021 -467.421914362867 -0.000000387772 -467.421914377344 -0.000000014477 -467.421914381890 -0.000000004546 -467.421914384768 -0.000000002878 -467.421914386303 -0.000000001535 -467.421914387595 -0.000000001292 -467.421914388457 -0.000000000862 -467.421914389296 -0.000000000839 -467.421914390418 -0.000000001122 -467.421914391199 -0.000000000781 -467.421914391777 -0.000000000578 -467.421914391952 -0.000000000175 -467.421914391974 -0.000000000021 -467.421914391976 -0.000000000003 -467.421914391979 -0.000000000003 -467.421914392 31 -0.0000 4.617736586752e+02 -2.480272450524e+03 8.508145962995e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.243269199754 -467.312251233890 -0.068982034136 -467.402651825750 -0.090400591860 -467.416453820747 -0.013801994997 -467.420088278954 -0.003634458207 -467.423183734114 -0.003095455159 -467.424512381631 -0.001328647517 -467.425670710307 -0.001158328677 -467.426603900531 -0.000933190224 -467.427148949568 -0.000545049037 -467.427464155746 -0.000315206178 -467.427631135641 -0.000166979895 -467.427656440401 -0.000025304760 -467.427657951591 -0.000001511190 -467.427705795732 -0.000047844141 -467.427706226972 -0.000000431240 -467.427706233564 -0.000000006592 -467.427706250718 -0.000000017154 -467.427706254236 -0.000000003518 -467.427706256324 -0.000000002088 -467.427706257797 -0.000000001473 -467.427706258067 -0.000000000269 -467.427706258102 -0.000000000035 -467.427706258099 0.000000000003 -467.427706258 24 0.0000 4.618250573000e+02 -2.480501011006e+03 8.508994906815e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.248937476190 -467.317106000567 -0.068168524377 -467.409936496974 -0.092830496406 -467.421535893810 -0.011599396837 -467.425141151340 -0.003605257529 -467.428288646997 -0.003147495657 -467.429805975338 -0.001517328342 -467.431090082306 -0.001284106968 -467.432013009875 -0.000922927569 -467.432552567099 -0.000539557223 -467.432813974019 -0.000261406921 -467.432887838434 -0.000073864415 -467.432892300282 -0.000004461847 -467.432918545723 -0.000026245441 -467.432919008547 -0.000000462824 -467.432919038509 -0.000000029962 -467.432919056178 -0.000000017669 -467.432919065861 -0.000000009683 -467.432919073349 -0.000000007488 -467.432919076639 -0.000000003290 -467.432919077294 -0.000000000656 -467.432919077561 -0.000000000266 -467.432919077726 -0.000000000165 -467.432919077862 -0.000000000136 -467.432919078021 -0.000000000158 -467.432919078158 -0.000000000137 -467.432919078187 -0.000000000029 -467.432919078195 -0.000000000008 -467.432919078195 -0.000000000001 -467.432919078 29 -0.0000 4.618686710699e+02 -2.480536048970e+03 8.508906014466e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.254409020990 -467.321538980938 -0.067129959948 -467.414638271315 -0.093099290377 -467.425253006338 -0.010614735023 -467.428998979917 -0.003745973579 -467.432252950088 -0.003253970171 -467.434225027318 -0.001972077230 -467.435760338262 -0.001535310944 -467.436458734588 -0.000698396326 -467.436892314844 -0.000433580256 -467.437061670474 -0.000169355629 -467.437085044219 -0.000023373745 -467.437086266371 -0.000001222153 -467.437091247932 -0.000004981561 -467.437091657404 -0.000000409471 -467.437091677444 -0.000000020041 -467.437091686838 -0.000000009393 -467.437091692853 -0.000000006016 -467.437091697383 -0.000000004530 -467.437091699647 -0.000000002264 -467.437091700012 -0.000000000365 -467.437091700178 -0.000000000166 -467.437091700336 -0.000000000158 -467.437091700470 -0.000000000134 -467.437091700576 -0.000000000106 -467.437091700645 -0.000000000069 -467.437091700665 -0.000000000020 -467.437091700662 0.000000000003 -467.437091701 28 0.0000 4.619191529906e+02 -2.480350462145e+03 8.507681286835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.258412187504 -467.324785726924 -0.066373539421 -467.416999032433 -0.092213305508 -467.427714732861 -0.010715700429 -467.431658145705 -0.003943412843 -467.434993830391 -0.003335684686 -467.437149503465 -0.002155673074 -467.438722691925 -0.001573188460 -467.439391229885 -0.000668537960 -467.439825555084 -0.000434325199 -467.439969713675 -0.000144158591 -467.439989805252 -0.000020091577 -467.440010246126 -0.000020440874 -467.440010710380 -0.000000464253 -467.440010740963 -0.000000030583 -467.440010767348 -0.000000026386 -467.440010779971 -0.000000012623 -467.440010792144 -0.000000012174 -467.440010797508 -0.000000005364 -467.440010800365 -0.000000002856 -467.440010802459 -0.000000002095 -467.440010804085 -0.000000001626 -467.440010805509 -0.000000001423 -467.440010806137 -0.000000000628 -467.440010806199 -0.000000000062 -467.440010806212 -0.000000000013 -467.440010806219 -0.000000000008 -467.440010806 27 0.0000 4.619358980187e+02 -2.479477913349e+03 8.503182332378e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.258769842509 -467.325462897122 -0.066693054613 -467.418139685053 -0.092676787931 -467.429252290909 -0.011112605855 -467.433383643749 -0.004131352840 -467.436852061737 -0.003468417988 -467.439129587603 -0.002277525867 -467.440705490931 -0.001575903328 -467.441373302403 -0.000667811472 -467.441782116133 -0.000408813730 -467.441902373543 -0.000120257410 -467.441916010630 -0.000013637087 -467.441959180017 -0.000043169386 -467.441959688987 -0.000000508970 -467.441959718194 -0.000000029207 -467.441959751628 -0.000000033434 -467.441959764528 -0.000000012900 -467.441959773938 -0.000000009410 -467.441959778533 -0.000000004595 -467.441959781305 -0.000000002772 -467.441959783459 -0.000000002154 -467.441959784942 -0.000000001483 -467.441959786045 -0.000000001103 -467.441959786492 -0.000000000447 -467.441959786542 -0.000000000050 -467.441959786546 -0.000000000004 -467.441959786548 -0.000000000003 -467.441959787 27 0.0000 4.619647093577e+02 -2.478060850149e+03 8.495931859756e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.260101682612 -467.326804304705 -0.066702622093 -467.419543608557 -0.092739303852 -467.430772361304 -0.011228752747 -467.434972223909 -0.004199862605 -467.438480740916 -0.003508517007 -467.440795301160 -0.002314560244 -467.442390128193 -0.001594827034 -467.443049377249 -0.000659249055 -467.443444596156 -0.000395218907 -467.443559873938 -0.000115277782 -467.443572191659 -0.000012317721 -467.443629612807 -0.000057421148 -467.443630032698 -0.000000419891 -467.443630052518 -0.000000019820 -467.443630075985 -0.000000023467 -467.443630084588 -0.000000008603 -467.443630093756 -0.000000009168 -467.443630098987 -0.000000005231 -467.443630102205 -0.000000003217 -467.443630104581 -0.000000002376 -467.443630106236 -0.000000001656 -467.443630107216 -0.000000000980 -467.443630107493 -0.000000000277 -467.443630107523 -0.000000000030 -467.443630107523 -0.000000000000 -467.443630107527 -0.000000000004 -467.443630108 27 0.0000 4.619283049228e+02 -2.475788594432e+03 8.484736817219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.260654890514 -467.327571856201 -0.066916965686 -467.420667237165 -0.093095380964 -467.432035665047 -0.011368427882 -467.436320455473 -0.004284790426 -467.439889313814 -0.003568858341 -467.442264147457 -0.002374833643 -467.443842004241 -0.001577856784 -467.444493525535 -0.000651521294 -467.444881954412 -0.000388428877 -467.444985807876 -0.000103853463 -467.444995623034 -0.000009815159 -467.445057940354 -0.000062317320 -467.445058339535 -0.000000399181 -467.445058357128 -0.000000017592 -467.445058376720 -0.000000019592 -467.445058383784 -0.000000007064 -467.445058390927 -0.000000007144 -467.445058394937 -0.000000004010 -467.445058397259 -0.000000002322 -467.445058399069 -0.000000001810 -467.445058400397 -0.000000001328 -467.445058401142 -0.000000000744 -467.445058401363 -0.000000000222 -467.445058401387 -0.000000000024 -467.445058401389 -0.000000000002 -467.445058401389 -0.000000000000 -467.445058401 27 -0.0000 4.619245411850e+02 -2.473644728942e+03 8.474024971709e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.261835876499 -467.328735298634 -0.066899422134 -467.421859394130 -0.093124095496 -467.433252066088 -0.011392671959 -467.437583679554 -0.004331613466 -467.441163856081 -0.003580176527 -467.443554600562 -0.002390744481 -467.445129508072 -0.001574907510 -467.445778500469 -0.000648992397 -467.446166104651 -0.000387604182 -467.446270077097 -0.000103972446 -467.446278079849 -0.000008002751 -467.446340205576 -0.000062125728 -467.446340604402 -0.000000398825 -467.446340613328 -0.000000008926 -467.446340646970 -0.000000033642 -467.446340653548 -0.000000006578 -467.446340659304 -0.000000005756 -467.446340662005 -0.000000002701 -467.446340663266 -0.000000001261 -467.446340664182 -0.000000000916 -467.446340664990 -0.000000000808 -467.446340665526 -0.000000000536 -467.446340665719 -0.000000000193 -467.446340665739 -0.000000000020 -467.446340665741 -0.000000000002 -467.446340665746 -0.000000000005 -467.446340666 27 -0.0000 4.619110163315e+02 -2.471401382794e+03 8.462869436378e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.262956037398 -467.329838760170 -0.066882722771 -467.423031632772 -0.093192872602 -467.434393425914 -0.011361793142 -467.438762751380 -0.004369325467 -467.442335766264 -0.003573014884 -467.444727731751 -0.002391965487 -467.446316151251 -0.001588419500 -467.446961217509 -0.000645066258 -467.447344943161 -0.000383725651 -467.447442122922 -0.000097179762 -467.447450457734 -0.000008334812 -467.447517078424 -0.000066620690 -467.447517454908 -0.000000376484 -467.447517465807 -0.000000010899 -467.447517491913 -0.000000026105 -467.447517498273 -0.000000006360 -467.447517504464 -0.000000006191 -467.447517508537 -0.000000004073 -467.447517511253 -0.000000002716 -467.447517513339 -0.000000002086 -467.447517514724 -0.000000001384 -467.447517515282 -0.000000000558 -467.447517515418 -0.000000000137 -467.447517515429 -0.000000000010 -467.447517515428 0.000000000000 -467.447517515 26 0.0000 4.618998857548e+02 -2.469209513521e+03 8.451962297415e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.264406866222 -467.331148165615 -0.066741299393 -467.424169179685 -0.093021014071 -467.435496225212 -0.011327045527 -467.439879541394 -0.004383316182 -467.443422161079 -0.003542619685 -467.445808092269 -0.002385931190 -467.447406496775 -0.001598404505 -467.448054079891 -0.000647583116 -467.448432104360 -0.000378024469 -467.448531633163 -0.000099528803 -467.448540667536 -0.000009034373 -467.448601338132 -0.000060670596 -467.448601718210 -0.000000380078 -467.448601727766 -0.000000009556 -467.448601756399 -0.000000028633 -467.448601762270 -0.000000005871 -467.448601767935 -0.000000005666 -467.448601771716 -0.000000003780 -467.448601774331 -0.000000002616 -467.448601776310 -0.000000001979 -467.448601777694 -0.000000001383 -467.448601778274 -0.000000000580 -467.448601778407 -0.000000000133 -467.448601778438 -0.000000000030 -467.448601778444 -0.000000000006 -467.448601778 26 0.0000 4.618870837053e+02 -2.466995870090e+03 8.440960939086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.265585746345 -467.332254389155 -0.066668642811 -467.425204946393 -0.092950557238 -467.436499540248 -0.011294593855 -467.440910008236 -0.004410467987 -467.444427698868 -0.003517690632 -467.446811565526 -0.002383866658 -467.448408327183 -0.001596761658 -467.449059682785 -0.000651355602 -467.449439889954 -0.000380207169 -467.449541210071 -0.000101320117 -467.449549853341 -0.000008643269 -467.449599692111 -0.000049838771 -467.449600132275 -0.000000440164 -467.449600133648 -0.000000001373 -467.449600189385 -0.000000055737 -467.449600196848 -0.000000007463 -467.449600203103 -0.000000006255 -467.449600207565 -0.000000004462 -467.449600210843 -0.000000003278 -467.449600213556 -0.000000002713 -467.449600215357 -0.000000001801 -467.449600215996 -0.000000000639 -467.449600216170 -0.000000000173 -467.449600216202 -0.000000000032 -467.449600216200 0.000000000001 -467.449600216 26 0.0000 4.618775807205e+02 -2.464897156566e+03 8.430515915349e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.267055956335 -467.333541469469 -0.066485513134 -467.426315318973 -0.092773849505 -467.437487140525 -0.011171821552 -467.441901883534 -0.004414743008 -467.445379771265 -0.003477887732 -467.447756584299 -0.002376813034 -467.449344413610 -0.001587829312 -467.450002749476 -0.000658335866 -467.450393318169 -0.000390568693 -467.450495037900 -0.000101719731 -467.450502982557 -0.000007944657 -467.450539086334 -0.000036103776 -467.450539535653 -0.000000449319 -467.450539544682 -0.000000009029 -467.450539590215 -0.000000045533 -467.450539598442 -0.000000008226 -467.450539604767 -0.000000006326 -467.450539608733 -0.000000003965 -467.450539611386 -0.000000002653 -467.450539613686 -0.000000002300 -467.450539615388 -0.000000001702 -467.450539616099 -0.000000000711 -467.450539616287 -0.000000000188 -467.450539616325 -0.000000000038 -467.450539616324 0.000000000001 -467.450539616 26 0.0000 4.618657508591e+02 -2.462714839091e+03 8.419673565829e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.268154195231 -467.334539587880 -0.066385392649 -467.427299225838 -0.092759637958 -467.438363129608 -0.011063903770 -467.442817547106 -0.004454417497 -467.446271647427 -0.003454100321 -467.448646200110 -0.002374552683 -467.450221421992 -0.001575221882 -467.450887992967 -0.000666570975 -467.451280273632 -0.000392280665 -467.451379025020 -0.000098751388 -467.451386821219 -0.000007796199 -467.451414516611 -0.000027695392 -467.451414920087 -0.000000403477 -467.451414936887 -0.000000016800 -467.451414958398 -0.000000021511 -467.451414965314 -0.000000006916 -467.451414970890 -0.000000005575 -467.451414974486 -0.000000003597 -467.451414976825 -0.000000002339 -467.451414978832 -0.000000002007 -467.451414980382 -0.000000001551 -467.451414981002 -0.000000000620 -467.451414981130 -0.000000000128 -467.451414981152 -0.000000000021 -467.451414981158 -0.000000000007 -467.451414981 26 0.0000 4.618597383764e+02 -2.460702255151e+03 8.409641596371e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.269493158631 -467.335699484112 -0.066206325481 -467.428337569019 -0.092638084907 -467.439250194790 -0.010912625771 -467.443711486568 -0.004461291778 -467.447122969004 -0.003411482436 -467.449481437513 -0.002358468509 -467.451049715684 -0.001568278172 -467.451710647886 -0.000660932202 -467.452111738656 -0.000401090770 -467.452210071026 -0.000098332369 -467.452218133644 -0.000008062618 -467.452236854915 -0.000018721271 -467.452237233808 -0.000000378893 -467.452237251407 -0.000000017600 -467.452237264564 -0.000000013156 -467.452237270451 -0.000000005887 -467.452237275820 -0.000000005369 -467.452237279810 -0.000000003990 -467.452237282560 -0.000000002750 -467.452237284917 -0.000000002357 -467.452237286655 -0.000000001738 -467.452237287232 -0.000000000577 -467.452237287333 -0.000000000100 -467.452237287349 -0.000000000016 -467.452237287355 -0.000000000006 -467.452237287 26 0.0000 4.618450975253e+02 -2.458495579609e+03 8.398690751100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.270581220815 -467.336636808214 -0.066055587398 -467.429169548365 -0.092532740151 -467.440009276579 -0.010839728214 -467.444520569823 -0.004511293244 -467.447902181987 -0.003381612164 -467.450254374289 -0.002352192301 -467.451817383636 -0.001563009348 -467.452472619741 -0.000655236105 -467.452877695730 -0.000405075989 -467.452975568181 -0.000097872451 -467.452983514895 -0.000007946713 -467.452996823471 -0.000013308577 -467.452997207251 -0.000000383779 -467.452997226990 -0.000000019739 -467.452997236088 -0.000000009097 -467.452997241036 -0.000000004949 -467.452997245449 -0.000000004412 -467.452997249084 -0.000000003635 -467.452997251674 -0.000000002590 -467.452997253855 -0.000000002181 -467.452997255531 -0.000000001676 -467.452997256095 -0.000000000564 -467.452997256199 -0.000000000104 -467.452997256212 -0.000000000013 -467.452997256214 -0.000000000002 -467.452997256 26 0.0000 4.618428927255e+02 -2.456550388869e+03 8.388974633077e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.271777989131 -467.337673311837 -0.065895322706 -467.430127378795 -0.092454066958 -467.440794306202 -0.010666927406 -467.445301143081 -0.004506836880 -467.448635762402 -0.003334619321 -467.450979702036 -0.002343939634 -467.452531269634 -0.001551567598 -467.453175307691 -0.000644038057 -467.453581840308 -0.000406532617 -467.453685258996 -0.000103418688 -467.453693462785 -0.000008203789 -467.453703016021 -0.000009553236 -467.453703457958 -0.000000441937 -467.453703484236 -0.000000026278 -467.453703493291 -0.000000009055 -467.453703499407 -0.000000006115 -467.453703503309 -0.000000003902 -467.453703505557 -0.000000002248 -467.453703508173 -0.000000002616 -467.453703510501 -0.000000002328 -467.453703512435 -0.000000001934 -467.453703513123 -0.000000000688 -467.453703513259 -0.000000000136 -467.453703513289 -0.000000000030 -467.453703513292 -0.000000000003 -467.453703513 26 0.0000 4.618258059117e+02 -2.454337303256e+03 8.378002732637e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.272652293579 -467.338424238248 -0.065771944669 -467.430793386663 -0.092369148415 -467.441427632669 -0.010634246005 -467.445998385656 -0.004570752987 -467.449305222798 -0.003306837142 -467.451651771933 -0.002346549135 -467.453190390816 -0.001538618882 -467.453835898825 -0.000645508009 -467.454234621155 -0.000398722330 -467.454337418509 -0.000102797354 -467.454345690914 -0.000008272406 -467.454361191524 -0.000015500610 -467.454361573319 -0.000000381795 -467.454361594957 -0.000000021638 -467.454361602820 -0.000000007863 -467.454361608849 -0.000000006029 -467.454361613604 -0.000000004755 -467.454361617312 -0.000000003707 -467.454361619705 -0.000000002393 -467.454361622211 -0.000000002506 -467.454361624047 -0.000000001836 -467.454361624600 -0.000000000553 -467.454361624700 -0.000000000100 -467.454361624721 -0.000000000020 -467.454361624723 -0.000000000002 -467.454361625 26 0.0000 4.618300087209e+02 -2.452500593891e+03 8.368796027018e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.273836833259 -467.339425062642 -0.065588229383 -467.431658165569 -0.092233102927 -467.442126090131 -0.010467924561 -467.446691256465 -0.004565166335 -467.449947634403 -0.003256377937 -467.452268399276 -0.002320764874 -467.453796547009 -0.001528147733 -467.454438329896 -0.000641782886 -467.454838449832 -0.000400119936 -467.454944931203 -0.000106481371 -467.454953652740 -0.000008721537 -467.454969360675 -0.000015707935 -467.454969727102 -0.000000366427 -467.454969742530 -0.000000015428 -467.454969758126 -0.000000015596 -467.454969763587 -0.000000005461 -467.454969768301 -0.000000004715 -467.454969771932 -0.000000003631 -467.454969774952 -0.000000003020 -467.454969777605 -0.000000002653 -467.454969779319 -0.000000001714 -467.454969779860 -0.000000000542 -467.454969779971 -0.000000000111 -467.454969779986 -0.000000000015 -467.454969779993 -0.000000000008 -467.454969780 26 0.0000 4.618090671033e+02 -2.450275956730e+03 8.357785672150e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.274440980147 -467.339952933486 -0.065511953339 -467.432196410113 -0.092243476627 -467.442655610235 -0.010459200123 -467.447299972376 -0.004644362140 -467.450527555777 -0.003227583401 -467.452843029864 -0.002315474087 -467.454364690062 -0.001521660199 -467.455009689616 -0.000644999553 -467.455402783332 -0.000393093716 -467.455512175422 -0.000109392090 -467.455520059726 -0.000007884304 -467.455537489069 -0.000017429343 -467.455537848784 -0.000000359715 -467.455537862776 -0.000000013991 -467.455537879624 -0.000000016848 -467.455537885025 -0.000000005401 -467.455537889514 -0.000000004489 -467.455537893033 -0.000000003520 -467.455537896057 -0.000000003023 -467.455537898734 -0.000000002678 -467.455537900353 -0.000000001618 -467.455537900859 -0.000000000506 -467.455537900950 -0.000000000092 -467.455537900966 -0.000000000015 -467.455537900966 0.000000000000 -467.455537901 26 0.0000 4.618155483964e+02 -2.448506029615e+03 8.348900365798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.275825427915 -467.341061174285 -0.065235746370 -467.432996026222 -0.091934851937 -467.443288232346 -0.010292206124 -467.447914133650 -0.004625901304 -467.451077234082 -0.003163100432 -467.453367642130 -0.002290408048 -467.454875376326 -0.001507734196 -467.455520124840 -0.000644748514 -467.455925812642 -0.000405687802 -467.456041729271 -0.000115916629 -467.456049797838 -0.000008068567 -467.456061918966 -0.000012121128 -467.456062253367 -0.000000334401 -467.456062269519 -0.000000016152 -467.456062280209 -0.000000010691 -467.456062284764 -0.000000004555 -467.456062288749 -0.000000003985 -467.456062291914 -0.000000003165 -467.456062294562 -0.000000002648 -467.456062296881 -0.000000002319 -467.456062298489 -0.000000001608 -467.456062299057 -0.000000000568 -467.456062299169 -0.000000000112 -467.456062299187 -0.000000000018 -467.456062299184 0.000000000003 -467.456062299 26 0.0000 4.617947728509e+02 -2.446335628545e+03 8.338157536424e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.276043792634 -467.341316975493 -0.065273182859 -467.433441193313 -0.092124217820 -467.443726386436 -0.010285193123 -467.448432506079 -0.004706119642 -467.451565524512 -0.003133018434 -467.453864397013 -0.002298872500 -467.455378925111 -0.001514528098 -467.456025156786 -0.000646231676 -467.456435299921 -0.000410143135 -467.456536008340 -0.000100708419 -467.456543928704 -0.000007920364 -467.456555663462 -0.000011734758 -467.456556012947 -0.000000349485 -467.456556026713 -0.000000013766 -467.456556043044 -0.000000016331 -467.456556048508 -0.000000005464 -467.456556052811 -0.000000004303 -467.456556056329 -0.000000003518 -467.456556059318 -0.000000002989 -467.456556062127 -0.000000002809 -467.456556063750 -0.000000001623 -467.456556064195 -0.000000000445 -467.456556064258 -0.000000000063 -467.456556064272 -0.000000000014 -467.456556064273 -0.000000000001 -467.456556064 26 0.0000 4.618027085704e+02 -2.444570396439e+03 8.329290954247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.277556088823 -467.342480634237 -0.064924545413 -467.434147849634 -0.091667215397 -467.444278528277 -0.010130678643 -467.448971806746 -0.004693278469 -467.452038811094 -0.003067004348 -467.454306397721 -0.002267586627 -467.455813188226 -0.001506790505 -467.456459912864 -0.000646724638 -467.456885575379 -0.000425662515 -467.456993561531 -0.000107986152 -467.457001940581 -0.000008379051 -467.457008452079 -0.000006511498 -467.457008793831 -0.000000341752 -467.457008808590 -0.000000014758 -467.457008824222 -0.000000015632 -467.457008829783 -0.000000005562 -467.457008834622 -0.000000004839 -467.457008838500 -0.000000003878 -467.457008841717 -0.000000003218 -467.457008844758 -0.000000003040 -467.457008846742 -0.000000001985 -467.457008847269 -0.000000000526 -467.457008847342 -0.000000000074 -467.457008847355 -0.000000000013 -467.457008847355 0.000000000000 -467.457008847 26 0.0000 4.617845693066e+02 -2.442472463785e+03 8.318895878410e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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 -467.296555380850 -467.345911586516 -0.049356205666 -467.402319657719 -0.056408071203 -467.408672952552 -0.006353294833 -467.409678934915 -0.001005982363 -467.410266937756 -0.000588002840 -467.410516594040 -0.000249656284 -467.410600712543 -0.000084118503 -467.410621950898 -0.000021238355 -467.410627937991 -0.000005987093 -467.410629734276 -0.000001796286 -467.410669235403 -0.000039501126 -467.410669701313 -0.000000465910 -467.410669781978 -0.000000080665 -467.410669815413 -0.000000033436 -467.410669865707 -0.000000050294 -467.410669891791 -0.000000026084 -467.410669898785 -0.000000006994 -467.410669899383 -0.000000000598 -467.410669899493 -0.000000000109 -467.410669899521 -0.000000000029 -467.410669899534 -0.000000000013 -467.410669900 22 0.6681 4.616723539982e+02 -2.478435205366e+03 8.499617146883e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 0.6681 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.308935686533 -467.356567672949 -0.047631986416 -467.411128448859 -0.054560775910 -467.416464898533 -0.005336449674 -467.417173768216 -0.000708869683 -467.417441955676 -0.000268187460 -467.417543336197 -0.000101380521 -467.417576099360 -0.000032763162 -467.417585338322 -0.000009238963 -467.417588045054 -0.000002706732 -467.417606220690 -0.000018175636 -467.417606716389 -0.000000495699 -467.417606763925 -0.000000047536 -467.417606806276 -0.000000042351 -467.417606826907 -0.000000020631 -467.417606838309 -0.000000011402 -467.417606841678 -0.000000003369 -467.417606842147 -0.000000000469 -467.417606842243 -0.000000000096 -467.417606842261 -0.000000000018 -467.417606842261 0.000000000000 -467.417606842 21 0.8150 4.616653631195e+02 -2.478076097276e+03 8.497848175066e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 0.8150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.319554204477 -467.366554012795 -0.046999808318 -467.421044827191 -0.054490814396 -467.426264516376 -0.005219689185 -467.426955336582 -0.000690820206 -467.427135018207 -0.000179681625 -467.427206658027 -0.000071639820 -467.427234356694 -0.000027698667 -467.427244610592 -0.000010253898 -467.427248358360 -0.000003747768 -467.427270480256 -0.000022121897 -467.427270983022 -0.000000502766 -467.427271029146 -0.000000046124 -467.427271070385 -0.000000041239 -467.427271084699 -0.000000014314 -467.427271088951 -0.000000004253 -467.427271090428 -0.000000001476 -467.427271090900 -0.000000000473 -467.427271091077 -0.000000000177 -467.427271091117 -0.000000000040 -467.427271091114 0.000000000003 -467.427271091 21 0.8937 4.616549268265e+02 -2.477838787111e+03 8.496659393702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 0.8937 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.328918008908 -467.375923869866 -0.047005860957 -467.431588810326 -0.055664940460 -467.437105247874 -0.005516437548 -467.437888386421 -0.000783138546 -467.438096756657 -0.000208370236 -467.438172745989 -0.000075989332 -467.438201874513 -0.000029128524 -467.438213884814 -0.000012010301 -467.438217678232 -0.000003793418 -467.438240907006 -0.000023228774 -467.438241356556 -0.000000449550 -467.438241399443 -0.000000042887 -467.438241436609 -0.000000037166 -467.438241450471 -0.000000013862 -467.438241456767 -0.000000006297 -467.438241458628 -0.000000001861 -467.438241459010 -0.000000000381 -467.438241459149 -0.000000000139 -467.438241459174 -0.000000000025 -467.438241459179 -0.000000000005 -467.438241459 21 0.9377 4.616415692792e+02 -2.477712835227e+03 8.496014520475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 0.9377 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.337437536210 -467.384683083383 -0.047245547173 -467.442044483516 -0.057361400134 -467.448110101161 -0.006065617645 -467.449039660361 -0.000929559200 -467.449317972002 -0.000278311641 -467.449400001152 -0.000082029150 -467.449429655146 -0.000029653994 -467.449442732653 -0.000013077507 -467.449447272512 -0.000004539859 -467.449460198990 -0.000012926477 -467.449460752904 -0.000000553915 -467.449460813835 -0.000000060931 -467.449460842015 -0.000000028179 -467.449460863274 -0.000000021259 -467.449460871494 -0.000000008220 -467.449460874399 -0.000000002904 -467.449460874798 -0.000000000399 -467.449460874932 -0.000000000134 -467.449460874954 -0.000000000023 -467.449460874960 -0.000000000006 -467.449460875 21 0.9638 4.616287798061e+02 -2.477704434321e+03 8.495938050252e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 0.9638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.345416934016 -467.392874094670 -0.047457160654 -467.451507063188 -0.058632968518 -467.458616413106 -0.007109349918 -467.459703378222 -0.001086965116 -467.460049038839 -0.000345660617 -467.460132614006 -0.000083575167 -467.460162723520 -0.000030109514 -467.460176959978 -0.000014236458 -467.460182480245 -0.000005520267 -467.460214536616 -0.000032056370 -467.460214989841 -0.000000453225 -467.460215040134 -0.000000050293 -467.460215067060 -0.000000026926 -467.460215087223 -0.000000020164 -467.460215095108 -0.000000007884 -467.460215097575 -0.000000002467 -467.460215097917 -0.000000000342 -467.460215098013 -0.000000000096 -467.460215098028 -0.000000000016 -467.460215098 20 0.9800 4.616200198083e+02 -2.477830436408e+03 8.496501459454e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 0.9800 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.352942298263 -467.400493273646 -0.047550975383 -467.460628138616 -0.060134864970 -467.468206486884 -0.007578348268 -467.469425594824 -0.001219107940 -467.469826592122 -0.000400997298 -467.469909876984 -0.000083284862 -467.469940728851 -0.000030851867 -467.469955963390 -0.000015234539 -467.469962326873 -0.000006363483 -467.469963643810 -0.000001316937 -467.470016994709 -0.000053350898 -467.470017379236 -0.000000384528 -467.470017391938 -0.000000012702 -467.470017394197 -0.000000002259 -467.470017395127 -0.000000000930 -467.470017395484 -0.000000000358 -467.470017395645 -0.000000000160 -467.470017395721 -0.000000000076 -467.470017395742 -0.000000000021 -467.470017395747 -0.000000000005 -467.470017396 21 0.9905 4.616180960349e+02 -2.478094529518e+03 8.497710719990e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 0.9905 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.359777583604 -467.407340561367 -0.047562977763 -467.468545577691 -0.061205016324 -467.476577939761 -0.008032362070 -467.477894732608 -0.001316792847 -467.478337595916 -0.000442863308 -467.478419759644 -0.000082163728 -467.478451523184 -0.000031763540 -467.478467369216 -0.000015846032 -467.478474295636 -0.000006926420 -467.478475537593 -0.000001241957 -467.478526426680 -0.000050889086 -467.478526812335 -0.000000385655 -467.478526825043 -0.000000012709 -467.478526827095 -0.000000002052 -467.478526828137 -0.000000001042 -467.478526828536 -0.000000000399 -467.478526828752 -0.000000000216 -467.478526828843 -0.000000000090 -467.478526828865 -0.000000000022 -467.478526828876 -0.000000000011 -467.478526829 21 0.9976 4.616258830755e+02 -2.478512377361e+03 8.499631568860e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.365706316763 -467.413256731647 -0.047550414884 -467.475101837868 -0.061845106221 -467.483583551844 -0.008481713976 -467.484963202446 -0.001379650603 -467.485434222770 -0.000471020324 -467.485514518322 -0.000080295552 -467.485547095016 -0.000032576694 -467.485563108751 -0.000016013736 -467.485570253891 -0.000007145140 -467.485571377721 -0.000001123830 -467.485614067855 -0.000042690133 -467.485614447370 -0.000000379515 -467.485614459828 -0.000000012458 -467.485614462029 -0.000000002200 -467.485614463108 -0.000000001079 -467.485614463511 -0.000000000403 -467.485614463749 -0.000000000238 -467.485614463849 -0.000000000100 -467.485614463875 -0.000000000025 -467.485614463871 0.000000000003 -467.485614464 21 1.0023 4.616443951981e+02 -2.479074411490e+03 8.502212004434e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0023 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.370644758693 -467.418222239728 -0.047577481035 -467.480446250181 -0.062224010453 -467.489233846493 -0.008787596312 -467.490637905009 -0.001404058516 -467.491120687426 -0.000482782417 -467.491198197193 -0.000077509766 -467.491231024567 -0.000032827375 -467.491246741300 -0.000015716732 -467.491253779408 -0.000007038108 -467.491283853963 -0.000030074556 -467.491284270226 -0.000000416262 -467.491284300715 -0.000000030489 -467.491284318070 -0.000000017356 -467.491284327144 -0.000000009074 -467.491284330822 -0.000000003678 -467.491284332523 -0.000000001701 -467.491284332763 -0.000000000241 -467.491284332788 -0.000000000025 -467.491284332790 -0.000000000002 -467.491284333 20 1.0057 4.616733230673e+02 -2.479759683943e+03 8.505352673373e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.374378839975 -467.422054561367 -0.047675721392 -467.484665382366 -0.062610820999 -467.493606613070 -0.008941230703 -467.495021051713 -0.001414438643 -467.495504609213 -0.000483557500 -467.495578806452 -0.000074197240 -467.495611446366 -0.000032639914 -467.495626654036 -0.000015207669 -467.495633430537 -0.000006776501 -467.495678037668 -0.000044607131 -467.495678455790 -0.000000418121 -467.495678483217 -0.000000027427 -467.495678499395 -0.000000016178 -467.495678506298 -0.000000006903 -467.495678509127 -0.000000002829 -467.495678510511 -0.000000001384 -467.495678510752 -0.000000000241 -467.495678510773 -0.000000000021 -467.495678510777 -0.000000000004 -467.495678511 20 1.0079 4.617088767241e+02 -2.480498768119e+03 8.508730077328e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.376892422409 -467.424764976267 -0.047872553857 -467.487906051847 -0.063141075581 -467.496912698746 -0.009006646899 -467.498331583455 -0.001418884709 -467.498809053595 -0.000477470141 -467.498880119219 -0.000071065624 -467.498912336900 -0.000032217680 -467.498926998507 -0.000014661607 -467.498933465038 -0.000006466531 -467.498980124726 -0.000046659688 -467.498980505638 -0.000000380912 -467.498980529801 -0.000000024163 -467.498980544332 -0.000000014531 -467.498980550409 -0.000000006077 -467.498980552602 -0.000000002192 -467.498980553694 -0.000000001093 -467.498980553936 -0.000000000242 -467.498980553985 -0.000000000048 -467.498980553990 -0.000000000005 -467.498980554 20 1.0097 4.617450882757e+02 -2.481184213234e+03 8.511842118377e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0097 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.378362038096 -467.426490710331 -0.048128672234 -467.490251454267 -0.063760743936 -467.499297479746 -0.009046025479 -467.500720590967 -0.001423111221 -467.501189736570 -0.000469145603 -467.501258137267 -0.000068400697 -467.501289840721 -0.000031703454 -467.501304012362 -0.000014171641 -467.501310139847 -0.000006127485 -467.501353408971 -0.000043269124 -467.501353797866 -0.000000388894 -467.501353821279 -0.000000023414 -467.501353835352 -0.000000014073 -467.501353840480 -0.000000005128 -467.501353842216 -0.000000001736 -467.501353843176 -0.000000000960 -467.501353843413 -0.000000000237 -467.501353843468 -0.000000000054 -467.501353843473 -0.000000000005 -467.501353843 20 1.0111 4.617752329260e+02 -2.481675511576e+03 8.514027319374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.379137992716 -467.427482617903 -0.048344625187 -467.491617370024 -0.064134752122 -467.500818671060 -0.009201301036 -467.502239290652 -0.001420619591 -467.502705215675 -0.000465925023 -467.502771861443 -0.000066645768 -467.502803433343 -0.000031571900 -467.502817517210 -0.000014083867 -467.502823562587 -0.000006045377 -467.502867666647 -0.000044104061 -467.502868032499 -0.000000365852 -467.502868054777 -0.000000022278 -467.502868068388 -0.000000013611 -467.502868073241 -0.000000004853 -467.502868074807 -0.000000001566 -467.502868075648 -0.000000000841 -467.502868075899 -0.000000000250 -467.502868075955 -0.000000000056 -467.502868075953 0.000000000001 -467.502868076 20 1.0123 4.618022544807e+02 -2.481861088445e+03 8.514718664342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.376504283664 -467.425252924055 -0.048748640391 -467.491624644641 -0.066371720585 -467.501132014355 -0.009507369714 -467.502728148592 -0.001596134237 -467.503216834589 -0.000488685997 -467.503285097150 -0.000068262562 -467.503316595701 -0.000031498550 -467.503330335082 -0.000013739381 -467.503336370464 -0.000006035383 -467.503391078652 -0.000054708188 -467.503391451703 -0.000000373051 -467.503391474974 -0.000000023271 -467.503391488435 -0.000000013461 -467.503391493464 -0.000000005029 -467.503391495104 -0.000000001640 -467.503391495979 -0.000000000875 -467.503391496167 -0.000000000187 -467.503391496207 -0.000000000040 -467.503391496213 -0.000000000005 -467.503391496 20 1.0128 4.617929780819e+02 -2.481589038185e+03 8.513392629280e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.376836722168 -467.425641004135 -0.048804281967 -467.492249023730 -0.066608019595 -467.502241737659 -0.009992713929 -467.503875265063 -0.001633527404 -467.504388074087 -0.000512809024 -467.504457518996 -0.000069444909 -467.504490262056 -0.000032743059 -467.504504797325 -0.000014535269 -467.504511310644 -0.000006513319 -467.504561722584 -0.000050411939 -467.504562079843 -0.000000357259 -467.504562101833 -0.000000021990 -467.504562115521 -0.000000013689 -467.504562120898 -0.000000005377 -467.504562122859 -0.000000001961 -467.504562123853 -0.000000000995 -467.504562124065 -0.000000000212 -467.504562124106 -0.000000000041 -467.504562124119 -0.000000000013 -467.504562124 20 1.0138 4.618042110097e+02 -2.481136426313e+03 8.511050342610e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.370414569137 -467.419452152794 -0.049037583658 -467.490434129599 -0.070981976804 -467.502272330542 -0.011838200943 -467.504478177281 -0.002205846739 -467.505126444711 -0.000648267431 -467.505206178503 -0.000079733792 -467.505241493635 -0.000035315131 -467.505257075994 -0.000015582360 -467.505264789074 -0.000007713080 -467.505316295522 -0.000051506448 -467.505316675982 -0.000000380460 -467.505316702345 -0.000000026363 -467.505316719175 -0.000000016830 -467.505316726638 -0.000000007464 -467.505316729605 -0.000000002967 -467.505316730951 -0.000000001347 -467.505316731171 -0.000000000219 -467.505316731215 -0.000000000044 -467.505316731219 -0.000000000004 -467.505316731 20 1.0144 4.617897211982e+02 -2.480257520653e+03 8.506755681843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.368579856914 -467.417386453186 -0.048806596273 -467.489922898656 -0.072536445470 -467.502538930877 -0.012616032221 -467.505026907706 -0.002487976829 -467.505739530826 -0.000712623120 -467.505823669852 -0.000084139026 -467.505860487525 -0.000036817673 -467.505876991908 -0.000016504383 -467.505885420486 -0.000008428578 -467.505886772730 -0.000001352244 -467.505922557531 -0.000035784801 -467.505922904201 -0.000000346671 -467.505922916584 -0.000000012383 -467.505922918852 -0.000000002268 -467.505922920112 -0.000000001260 -467.505922920673 -0.000000000561 -467.505922920976 -0.000000000302 -467.505922921088 -0.000000000113 -467.505922921114 -0.000000000026 -467.505922921108 0.000000000006 -467.505922921 21 1.0151 4.617830440273e+02 -2.479640384757e+03 8.503747678468e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.361793454760 -467.409505318991 -0.047711864231 -467.484327400491 -0.074822081501 -467.501530648582 -0.017203248091 -467.505188834412 -0.003658185829 -467.506230408267 -0.001041573855 -467.506342271199 -0.000111862932 -467.506383480815 -0.000041209616 -467.506403078959 -0.000019598144 -467.506413728778 -0.000010649819 -467.506416011602 -0.000002282824 -467.506443269580 -0.000027257979 -467.506443621155 -0.000000351574 -467.506443635297 -0.000000014143 -467.506443638286 -0.000000002989 -467.506443640124 -0.000000001839 -467.506443640891 -0.000000000767 -467.506443641303 -0.000000000412 -467.506443641450 -0.000000000148 -467.506443641481 -0.000000000031 -467.506443641467 0.000000000014 -467.506443641 21 1.0155 4.617721772006e+02 -2.478830755508e+03 8.499805970230e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.361532142409 -467.408857531146 -0.047325388738 -467.484441510301 -0.075583979155 -467.501822339493 -0.017380829192 -467.505659584632 -0.003837245139 -467.506729572121 -0.001069987488 -467.506841662818 -0.000112090697 -467.506883519738 -0.000041856920 -467.506904074602 -0.000020554864 -467.506915129718 -0.000011055116 -467.506917450837 -0.000002321119 -467.506947966848 -0.000030516011 -467.506948310353 -0.000000343505 -467.506948324257 -0.000000013903 -467.506948327497 -0.000000003240 -467.506948329700 -0.000000002203 -467.506948330750 -0.000000001050 -467.506948331274 -0.000000000524 -467.506948331412 -0.000000000138 -467.506948331438 -0.000000000025 -467.506948331437 0.000000000000 -467.506948331 21 1.0161 4.617614548080e+02 -2.478239217058e+03 8.496942756259e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0161 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.357212974196 -467.402775164428 -0.045562190232 -467.476538534508 -0.073763370080 -467.500381725325 -0.023843190817 -467.505616100678 -0.005234375353 -467.507185900449 -0.001569799771 -467.507337014136 -0.000151113687 -467.507382570335 -0.000045556199 -467.507408552400 -0.000025982065 -467.507421543535 -0.000012991135 -467.507424796267 -0.000003252732 -467.507460401235 -0.000035604968 -467.507460744762 -0.000000343526 -467.507460758807 -0.000000014046 -467.507460762556 -0.000000003748 -467.507460765324 -0.000000002768 -467.507460766694 -0.000000001371 -467.507460767410 -0.000000000715 -467.507460767542 -0.000000000132 -467.507460767562 -0.000000000020 -467.507460767567 -0.000000000005 -467.507460768 21 1.0164 4.617601165168e+02 -2.477685846668e+03 8.494205543488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.356774735564 -467.401794209713 -0.045019474150 -467.475773197630 -0.073978987916 -467.500468246088 -0.024695048458 -467.506036723791 -0.005568477704 -467.507695506912 -0.001658783120 -467.507849273779 -0.000153766868 -467.507895311862 -0.000046038082 -467.507922893356 -0.000027581495 -467.507936313230 -0.000013419874 -467.507939661794 -0.000003348563 -467.507966989797 -0.000027328003 -467.507967341953 -0.000000352156 -467.507967357895 -0.000000015942 -467.507967362338 -0.000000004443 -467.507967365807 -0.000000003469 -467.507967367454 -0.000000001647 -467.507967368237 -0.000000000783 -467.507967368398 -0.000000000161 -467.507967368423 -0.000000000025 -467.507967368431 -0.000000000007 -467.507967368 21 1.0169 4.617526976229e+02 -2.477216330561e+03 8.491921223102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.354283916878 -467.397445612270 -0.043161695392 -467.466000583167 -0.068554970897 -467.498709457564 -0.032708874397 -467.505773581225 -0.007064123661 -467.508139972321 -0.002366391096 -467.508332262271 -0.000192289950 -467.508383497498 -0.000051235227 -467.508417756210 -0.000034258712 -467.508432307120 -0.000014550910 -467.508436540904 -0.000004233783 -467.508455000230 -0.000018459326 -467.508455366720 -0.000000366490 -467.508455385955 -0.000000019235 -467.508455391571 -0.000000005616 -467.508455396141 -0.000000004570 -467.508455398167 -0.000000002026 -467.508455399079 -0.000000000912 -467.508455399278 -0.000000000198 -467.508455399315 -0.000000000037 -467.508455399313 0.000000000001 -467.508455399 21 1.0171 4.617521281805e+02 -2.476885810017e+03 8.490274304264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0171 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.353202062556 -467.395536705676 -0.042334643121 -467.462441106039 -0.066904400363 -467.497986592998 -0.035545486959 -467.505829424778 -0.007842831780 -467.508563351863 -0.002733927086 -467.508763242743 -0.000199890879 -467.508816803711 -0.000053560968 -467.508854326601 -0.000037522890 -467.508869314679 -0.000014988078 -467.508873920498 -0.000004605819 -467.508905064485 -0.000031143987 -467.508905438153 -0.000000373668 -467.508905459070 -0.000000020917 -467.508905465495 -0.000000006426 -467.508905471128 -0.000000005633 -467.508905473678 -0.000000002549 -467.508905474623 -0.000000000945 -467.508905474825 -0.000000000202 -467.508905474852 -0.000000000027 -467.508905474855 -0.000000000003 -467.508905475 21 1.0174 4.617501350638e+02 -2.476506449136e+03 8.488395741790e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0174 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.352497481262 -467.393402368368 -0.040904887106 -467.452211957560 -0.058809589192 -467.496250441783 -0.044038484223 -467.505393517653 -0.009143075870 -467.508848855409 -0.003455337756 -467.509073971550 -0.000225116142 -467.509134704848 -0.000060733298 -467.509176308690 -0.000041603842 -467.509191527025 -0.000015218335 -467.509197048155 -0.000005521130 -467.509249870972 -0.000052822817 -467.509250248075 -0.000000377104 -467.509250270355 -0.000000022280 -467.509250277670 -0.000000007315 -467.509250284450 -0.000000006781 -467.509250287547 -0.000000003097 -467.509250288481 -0.000000000934 -467.509250288654 -0.000000000173 -467.509250288679 -0.000000000025 -467.509250288677 0.000000000002 -467.509250289 21 1.0176 4.617447510472e+02 -2.476277818437e+03 8.487262219955e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 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. 1.0176 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 0.000 132.951 8.186 135.947 5.682 7.149 123.858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H C C H H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 -0.01511 0.06089 0.46554 -0.00329 -0.00068 -0.00231 0.01629 0.04630 0.00024 0.00108 0.00712 0.00186 -0.00083 0.00227 0.03505 -0.04264 -0.18922 -0.02119 -0.00221 0.04195 0.00116 -0.00001 0.04342 0.01388 0.00029 0.00029 -0.00173 -0.02476 -0.02620 -0.00884 -8.49394 34.22500 261.67979 -1.84760 -1.52041 -5.17272 9.15453 26.02603 0.54591 2.41619 15.91030 4.15778 -1.84680 5.07703 19.70183 -23.96943 -106.35716 -11.91304 -4.94575 23.58270 2.59378 -0.02588 24.40854 31.01945 0.64482 0.64347 -3.86695 -55.32815 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-0.199 0.512 -0.292 -0.186 0.478 4 C 13 0.8442 -0.2464 0.476 -0.4503 0.1555 0.8792 0.2907 0.9566 -0.0203 -0.0081 -0.0025 0.0106 -4.313 -1.332 5.645 -1.539 -0.475 2.014 -1.439 -0.444 1.883 5 H 1 0.9977 0.0668 -0.0063 -0.0619 0.8812 -0.4687 -0.0258 0.468 0.8833 -0.0085 -0.0015 0.01 -4.551 -0.774 5.325 -1.624 -0.276 1.9 -1.518 -0.258 1.776 6 H 1 -0.0337 0.0513 0.9981 0.1326 0.9901 -0.0464 0.9906 -0.1308 0.0401 -0.0424 -0.0365 0.0789 -5.687 -4.894 10.581 -2.029 -1.746 3.776 -1.897 -1.632 3.529 7 C 13 0.2292 -0.4014 0.8868 0.7636 0.6391 0.0919 -0.6037 0.6561 0.4529 -0.0404 -0.0373 0.0777 -5.415 -5.011 10.426 -1.932 -1.788 3.72 -1.806 -1.672 3.478 8 C 13 0.9076 0.4172 -0.047 -0.0407 0.1988 0.9792 -0.4178 0.8868 -0.1974 -0.004 -0.0038 0.0078 -2.135 -2.004 4.139 -0.762 -0.715 1.477 -0.712 -0.668 1.38 9 H 1 0.0469 -0.2783 0.9594 0.879 0.4677 0.0927 -0.4745 0.839 0.2665 -0.0025 -0.002 0.0045 -1.337 -1.052 2.389 -0.477 -0.375 0.852 -0.446 -0.351 0.797 10 H 1 0.2405 -0.175 0.9547 -0.5182 0.8086 0.2787 0.8208 0.5618 -0.1037 -0.0129 -0.0106 0.0235 -6.903 -5.637 12.54 -2.463 -2.011 4.475 -2.303 -1.88 4.183 11 H 1 0.2987 0.8934 -0.3355 -0.5428 0.4482 0.7102 0.7849 -0.03 0.6189 -0.0124 -0.0083 0.0208 -6.638 -4.446 11.084 -2.369 -1.586 3.955 -2.214 -1.483 3.697 12 H 1 0.527 0.8263 0.1987 0.632 -0.5374 0.5583 -0.5681 0.1687 0.8055 -0.0077 -0.0033 0.011 -4.12 -1.748 5.868 -1.47 -0.624 2.094 -1.374 -0.583 1.957 13 H 1 0.2123 0.7329 -0.6463 0.0468 0.653 0.7559 0.9761 -0.1908 0.1043 -0.0069 -0.0022 0.0091 -3.688 -1.159 4.847 -1.316 -0.413 1.73 -1.23 -0.386 1.617 14 H 1 -0.1201 -0.0345 0.9922 -0.3818 0.9241 -0.0141 0.9164 0.3805 0.1241 -0.0233 -0.012 0.0352 -3.121 -1.608 4.728 -1.114 -0.574 1.687 -1.041 -0.536 1.577 15 C 13 0.9433 0.1711 -0.2845 -0.2868 0.8515 -0.439 0.1671 0.4957 0.8523 -0.0475 0.0131 0.0344 -6.38 1.764 4.616 -2.276 0.629 1.647 -2.128 0.588 1.54 16 C 13 -0.6565 0.1971 0.7281 0.6873 -0.2413 0.6851 0.3108 0.9502 0.023 -1.0738 0.5348 0.539 -144.091 71.769 72.323 -51.415 25.609 25.807 -48.064 23.939 24.124 17 C 13 0.9446 -0.1445 0.2945 -0.3277 -0.3726 0.8682 0.0157 0.9167 0.3993 -0.0222 0.0063 0.016 -2.983 0.842 2.141 -1.064 0.3 0.764 -0.995 0.281 0.714 18 C 13 0.9325 -0.2054 -0.297 -0.0555 0.7311 -0.68 0.3568 0.6506 0.6704 -0.0173 0.0043 0.0129 -9.222 2.32 6.901 -3.29 0.828 2.463 -3.076 0.774 2.302 19 H 1 0.1361 0.9515 0.2759 -0.5932 -0.1448 0.7919 0.7935 -0.2715 0.5447 -0.0125 -0.0019 0.0144 -1.672 -0.26 1.932 -0.597 -0.093 0.689 -0.558 -0.087 0.644 20 C 13 0.3148 0.9399 0.1323 -0.1188 -0.0992 0.9879 0.9417 -0.3267 0.0805 -0.0147 -0.0076 0.0223 -7.834 -4.082 11.916 -2.796 -1.456 4.252 -2.613 -1.361 3.975 21 H 1 0.6198 0.6498 -0.44 -0.362 0.7342 0.5744 0.6963 -0.1968 0.6903 -0.0133 -1.0E-4 0.0134 -7.099 -0.028 7.126 -2.533 -0.01 2.543 -2.368 -0.009 2.377 22 H 1 0.3156 -0.5253 0.7903 -0.5527 0.5752 0.603 0.7713 0.6271 0.1088 -0.0133 -4.0E-4 0.0137 -1.787 -0.053 1.839 -0.637 -0.019 0.656 -0.596 -0.018 0.614 23 C 13 0.7817 0.2127 0.5863 -0.6223 0.2036 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